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BDBM50140849 8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-9H-1,5,7,9-tetraaza-fluorene-4-carboxylic acid amide::CHEMBL25903

SMILES: Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12

InChI Key: InChIKey=KGDYDDZERXXGQS-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50140849   
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
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
PDB

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PC sid
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
PDB
MMDB

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n/an/a 1.23E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50140849
PNG
(8-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C23H23F2N7O/c1-30-20-19(18-15(21(26)33)4-6-27-22(18)30)28-13-29-23(20)32-10-8-31(9-11-32)7-5-14-2-3-16(24)17(25)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H2,26,33)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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n/an/a<250n/an/an/an/an/an/a



M.D. University

Curated by ChEMBL


Assay Description
Inhibitory concentration against multidrug resistance associated protein 1


Bioorg Med Chem Lett 15: 4967-72 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.011
BindingDB Entry DOI: 10.7270/Q2X34X15
More data for this
Ligand-Target Pair