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Compound Detail

CHEMBL2018857

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O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018857
Phase Preclinical
Structure Type MOL
InChI Key ZZPWMQUTOYIKOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.4
MW (Da)
4.54
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17Cl2N3O4S
MW 490.37
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

Ki 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B1 bradykinin receptor
CHEMBL4308
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B1 bradykinin receptor Ki = 1400.0 nM 5.85 Binding affinity to human bradykinin B1 receptor 22483585

Literature References

PubMed DOI Target Context # Activities
22483585 10.1016/j.bmcl.2012.03.065 B1 bradykinin receptor 1

Data from ChEMBL 36 via Core Engine