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Compound Detail

CHEMBL450875

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O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450875
Phase Preclinical
Structure Type MOL
InChI Key PDCBVHDMAFCHPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.51
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.39
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 C20H21FN2O7S
MW 452.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 90.0 nM 7.05 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