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Compound Detail

CHEMBL356960

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CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356960
Phase Preclinical
Structure Type MOL
InChI Key XDCCRZFTWLSXBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.01
ALogP
6
HBA
3
HBD
124.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O5S
MW 402.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColA
CHEMBL2802
 Ki 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColA Ki = 6000.0 nM 5.22 Inhibition of Clostridium histolyticum collagenase using a linear regression pro... 10743957

Literature References

PubMed DOI Target Context # Activities
10743957 10.1016/s0960-894x(00)00026-3 Collagenase ColA 1

Data from ChEMBL 36 via Core Engine