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Compound Detail

CHEMBL466045

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CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466045
Phase Preclinical
Structure Type MOL
InChI Key WKPWAURYICIYJL-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
2.21
ALogP
6
HBA
3
HBD
98.7
PSA (Ų)
0.63
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 C19H25N3O4S2
MW 423.56
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 7.96 7.645 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 11.0 nM 7.96 Inhibition of MMP13 19422229
Collagenase 3 IC50 = 47.0 nM 7.33 Inhibition of MMP13 in presence of 1% bovine serum albumin 19422229

Literature References

PubMed DOI Target Context # Activities
19422229 10.1021/jm801394m Collagenase 3 2
19422229 10.1021/jm801394m Rattus norvegicus 1
19422229 10.1021/jm801394m Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine