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Compound Detail

CHEMBL316676

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CCCCOc1ccc(S(=O)(=O)N2CC(N3CCOCC3)CC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316676
Phase Preclinical
Structure Type MOL
InChI Key PDYICDUZWJCQQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
0.83
ALogP
7
HBA
2
HBD
108.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O6S
MW 427.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 920.0 nM 6.04 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