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Compound Detail

CHEMBL4636059

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CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636059
Phase Preclinical
Structure Type MOL
InChI Key CLSKRTVTNIYCQV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
1.45
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11NO3S
MW 249.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColH
CHEMBL4630869
 IC50 7.22 7.22 60.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.47 5.47 3400.0 1
Elastase
CHEMBL1075146
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColH IC50 = 60.0 nM 7.22 Inhibition of Clostridium histolyticum ColH peptidase domain expressed in Escher... 32470298
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 3400.0 nM 5.47 Inhibition of recombinant human TACE1 expressed in insect cells using FRET-tagge... 32470298
Elastase IC50 = 64000.0 nM 4.19 Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-A... 32470298

Literature References

PubMed DOI Target Context # Activities
32470298 10.1021/acs.jmedchem.0c00584 Collagenase ColH 3
32470298 10.1021/acs.jmedchem.0c00584 Unchecked 3
36154055 10.1021/acs.jmedchem.2c00785 Collagenase ColH 1
32470298 10.1021/acs.jmedchem.0c00584 Elastase 1
32470298 10.1021/acs.jmedchem.0c00584 Hathewaya histolytica 1
32470298 10.1021/acs.jmedchem.0c00584 Pseudomonas aeruginosa 1
32470298 10.1021/acs.jmedchem.0c00584 ADMET 1
32470298 10.1021/acs.jmedchem.0c00584 A549 1
32470298 10.1021/acs.jmedchem.0c00584 HEK293 1
32470298 10.1021/acs.jmedchem.0c00584 HepG2 1
32470298 10.1021/acs.jmedchem.0c00584 Disintegrin and metalloproteinase domain-containing protein 17 1
32470298 10.1021/acs.jmedchem.0c00584 Histone deacetylase 8 1
32470298 10.1021/acs.jmedchem.0c00584 Histone deacetylase 3 1
32470298 10.1021/acs.jmedchem.0c00584 Matrix metalloproteinase-14 1
32470298 10.1021/acs.jmedchem.0c00584 Neutrophil collagenase 1
32470298 10.1021/acs.jmedchem.0c00584 Matrilysin 1
32470298 10.1021/acs.jmedchem.0c00584 Stromelysin-1 1
32470298 10.1021/acs.jmedchem.0c00584 72 kDa type IV collagenase 1
32470298 10.1021/acs.jmedchem.0c00584 Interstitial collagenase 1
32470298 10.1021/acs.jmedchem.0c00584 Collagenase ColG 1

Data from ChEMBL 36 via Core Engine