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Compound Detail

CHEMBL189123

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O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189123
Phase Preclinical
Structure Type MOL
InChI Key HYJYRDCPGUEYND-XMMPIXPASA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

586.5
MW (Da)
3.61
ALogP
6
HBA
3
HBD
120.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25Cl2N5O4S
MW 586.50
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.04

Activity Summary

Ki 9 meas. best 10.52
IC50 5 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B1 bradykinin receptor
CHEMBL4308
 Ki 10.52 10.2725 0.0 8
B1 bradykinin receptor
CHEMBL4308
 IC50 9.74 9.74 0.2 2
B1 bradykinin receptor
CHEMBL4087
 IC50 9.59 9.59 0.3 1
B1 bradykinin receptor
CHEMBL4724
 IC50 7.79 7.79 16.3 1
B1 bradykinin receptor
CHEMBL4613
 IC50 6.79 6.79 163.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B1 bradykinin receptor Ki = 0.03 nM 10.52 Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic ra... 15546726
B1 bradykinin receptor Ki = 0.034 nM 10.47 Binding affinity to human BK1 receptor 16529929
B1 bradykinin receptor Ki = 0.034 nM 10.47 Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D-/ae... 18674903
B1 bradykinin receptor Ki = 0.034 nM 10.47 Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed i... 20369879
B1 bradykinin receptor Ki = 0.034 nM 10.47 Binding affinity to human bradykinin B1 receptor 22483585
B1 bradykinin receptor Ki = 0.038 nM 10.42 Binding affinity to human BK1 receptor N298 mutant 16529929
B1 bradykinin receptor Ki = 0.049 nM 10.31 Binding affinity to human BK1 receptor D291 mutant 16529929
B1 bradykinin receptor IC50 = 0.18 nM 9.74 Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin... 18674903
B1 bradykinin receptor IC50 = 0.18 nM 9.74 Antagonist activity at human bradykinin B1 receptor in human MR5 cells assessed ... 20369879
B1 bradykinin receptor IC50 = 0.26 nM 9.59 Inhibition of rabbit bradykinin B1 receptor 20369879
B1 bradykinin receptor Ki = 0.89 nM 9.05 Binding affinity to human BK1 receptor Q295 mutant 16529929
B1 bradykinin receptor IC50 = 16.3 nM 7.79 Antagonist activity at dog bradykinin B1 receptor 20369879
B1 bradykinin receptor IC50 = 163.5 nM 6.79 Inhibition of rat bradykinin B1 receptor 20369879

Literature References

PubMed DOI Target Context # Activities
16529929 10.1016/j.bmcl.2006.01.112 B1 bradykinin receptor 5
20369879 10.1021/jm1000776 B1 bradykinin receptor 5
18674903 10.1016/j.bmcl.2008.07.055 B1 bradykinin receptor 2
15546726 10.1016/j.bmcl.2004.09.074 B2 bradykinin receptor 1
15546726 10.1016/j.bmcl.2004.09.074 No relevant target 1
15546726 10.1016/j.bmcl.2004.09.074 ADMET 1
15546726 10.1016/j.bmcl.2004.09.074 B1 bradykinin receptor 1
20369879 10.1021/jm1000776 Rattus norvegicus 1
22483585 10.1016/j.bmcl.2012.03.065 B1 bradykinin receptor 1

Data from ChEMBL 36 via Core Engine