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Compound Detail

CHEMBL93687

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O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93687
Phase Preclinical
Structure Type MOL
InChI Key QOPFTBAEAJQKSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
3.35
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClNO6S
MW 425.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 Ki 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase Ki = 70.0 nM 7.16 Inhibition of human matrix metalloprotease-1 15139754

Literature References

PubMed DOI Target Context # Activities
15139754 10.1021/jm031061l Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine