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BDBM50445877 CHEMBL3105681

SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1

InChI Key: InChIKey=GRWNPFJXINLSNF-UHFFFAOYSA-N

Data: 1 KI  11 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50445877   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 80n/an/an/an/an/an/a



Galderma R&D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 5802-5808 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 79n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubate...


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 64n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at recombinant N-terminally GST-tagged RORbeta ligand binding domain (unknown origin) expressed in Escherichia coli incubate...


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 7.90n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammaT (unknown origin) by M1H assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a<5.01E+3n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORalpha (unknown origin) by M1H assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-beta


(Homo sapiens)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 63n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORbeta (unknown origin) by M1H assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/an/an/a 260n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/an/an/a 8n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/an/an/a 158n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/an/an/a 10n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA


Bioorg Med Chem 22: 692-702 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


Bioorg Med Chem 22: 692-702 (2014)

More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Galderma R&D

Curated by ChEMBL


Assay Description
Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assa...


Bioorg Med Chem Lett 26: 5802-5808 (2016)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 20n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant N-terminally 6xHis-tagged RORgamma ligand binding domain (unknown origin) expressed in Escherichia coli...


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
RAR-related orphan receptor C (RORc)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/a 10n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORgammaT (unknown origin) by Jurkat cell based luciferase assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair