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Compound Detail

CHEMBL164848

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O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1N/N=C(/S)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164848
Phase Preclinical
Structure Type MOL
InChI Key GHGRXPKZAXAJFP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.48
ALogP
6
HBA
4
HBD
125.7
PSA (Ų)
0.12
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O4S2
MW 471.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B2 bradykinin receptor
CHEMBL2501
 Ki 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B2 bradykinin receptor Ki = 310.0 nM 6.51 Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108... 10715143

Literature References

PubMed DOI Target Context # Activities
10715143 10.1021/jm991155o B2 bradykinin receptor 1

Data from ChEMBL 36 via Core Engine