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Compound Detail

CHEMBL310359

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COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnn2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310359
Phase Preclinical
Structure Type MOL
InChI Key PXEJSEMEBWDTJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.94
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O5S
MW 416.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 900.0 nM 6.05 Inhibition of Matrix metalloprotease-9 11206468

Literature References

PubMed DOI Target Context # Activities
11206468 10.1016/s0960-894x(00)00644-2 Interstitial collagenase 1
11206468 10.1016/s0960-894x(00)00644-2 Matrix metalloproteinase-9 1
11206468 10.1016/s0960-894x(00)00644-2 Collagenase 3 1

Data from ChEMBL 36 via Core Engine