BindingDB logo
myBDB logout

BDBM50441719 CHEMBL2435853

SMILES: Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1

InChI Key: InChIKey=UFZMURFKAOEOKB-PMERELPUSA-N

Data: 8 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 8 hits for monomerid = 50441719   
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
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 283n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Antagonist activity at CCR4 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of TARC-induced calcium flux preincubated for...

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV...

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50441719
PNG
(CHEMBL2435853)
Show SMILES Cc1nc(Oc2ccc(cc2)C(O)=O)ccc1CN1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C33H37ClN4O5/c1-22-25(7-10-31(35-22)43-29-8-5-23(6-9-29)32(39)40)20-36-15-11-28(12-16-36)38-30(24-3-2-4-26(34)19-24)21-37(33(38)41)27-13-17-42-18-14-27/h2-10,19,27-28,30H,11-18,20-21H2,1H3,(H,39,40)/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair