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Compound Detail

CHEMBL352459

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O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C(/S)NCc1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352459
Phase Preclinical
Structure Type MOL
InChI Key YPEPVGSAMZZBGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
2.66
ALogP
8
HBA
4
HBD
152.0
PSA (Ų)
0.13
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 C17H17N5O6S2
MW 451.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.92

Activity Summary

Ki 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B2 bradykinin receptor
CHEMBL2501
 Ki 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B2 bradykinin receptor Ki = 540.0 nM 6.27 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