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Compound Detail

CHEMBL542096

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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542096
Phase Preclinical
Structure Type MOL
InChI Key AKEWZQKXKAGNNM-QFHYWFJHSA-N
Parent Compound CHEMBL439737
Active Moiety CHEMBL439737
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

591.5
MW (Da)
5.58
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29Cl3N4O4
MW 627.96
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.21

Activity Summary

IC50 11 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B2 bradykinin receptor
CHEMBL4111
 IC50 9.29 9.29 0.5 5
B2 bradykinin receptor
CHEMBL3157
 IC50 8.96 8.9483 1.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B2 bradykinin receptor IC50 = 0.51 nM 9.29 Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... 9767643
B2 bradykinin receptor IC50 = 0.51 nM 9.29 Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in... 15115408
B2 bradykinin receptor IC50 = 0.51 nM 9.29 In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... 15027853
B2 bradykinin receptor IC50 = 0.51 nM 9.29 Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea... 9804698
B2 bradykinin receptor IC50 = 0.51 nM 9.29 Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the br... 15139763
B2 bradykinin receptor IC50 = 1.1 nM 8.96 Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... 9767643
B2 bradykinin receptor IC50 = 1.1 nM 8.96 Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2... 15115408
B2 bradykinin receptor IC50 = 1.1 nM 8.96 In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... 15027853
B2 bradykinin receptor IC50 = 1.1 nM 8.96 Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin rec... 9804698
B2 bradykinin receptor IC50 = 1.1 nM 8.96 Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... 15139763
B2 bradykinin receptor IC50 = 1.3 nM 8.89 Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 c... 9767643

Literature References

PubMed DOI Target Context # Activities
9767643 10.1021/jm980300f B2 bradykinin receptor 3
9767643 10.1021/jm980300f Cavia porcellus 2
15115408 10.1021/jm030326t B2 bradykinin receptor 2
15027853 10.1021/jm030159x B2 bradykinin receptor 2
9804698 10.1021/jm980330i B2 bradykinin receptor 2
15139763 10.1021/jm030468n B2 bradykinin receptor 2
9804698 10.1021/jm980330i Cavia porcellus 1

Data from ChEMBL 36 via Core Engine