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Compound Detail

CHEMBL4301261

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NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4301261
Phase Preclinical
Structure Type MOL
InChI Key GRRDUDJQILRRES-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.83
ALogP
5
HBA
1
HBD
69.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO3S2
MW 335.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.64

Activity Summary

Ki 7 meas. best 6.92
IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.07 7.07 85.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.92 6.92 120.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.82 6.25 150.0 3
Neutrophil collagenase
CHEMBL4588
 Ki 6.82 5.68 150.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 85.0 nM 7.07 Inhibition of MMP2 (unknown origin) 33279289
Matrix metalloproteinase-14 Ki = 120.0 nM 6.92 Inhibition of MMP14 (unknown origin) assessed as inhibition constant 33279289
Matrix metalloproteinase-9 Ki = 150.0 nM 6.82 Inhibition of MMP9 (unknown origin) assessed as inhibition constant 33279289
Matrix metalloproteinase-9 Ki = 150.0 nM 6.82 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Neutrophil collagenase Ki = 150.0 nM 6.82 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Neutrophil collagenase Ki = 7700.0 nM 5.11 Inhibition of MMP8 (unknown origin) assessed as inhibition constant 33279289
Neutrophil collagenase Ki = 7700.0 nM 5.11 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Matrix metalloproteinase-9 Ki = 7700.0 nM 5.11 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -

Literature References

PubMed DOI Target Context # Activities
33279289 10.1016/j.ejmech.2020.113044 72 kDa type IV collagenase 1
33279289 10.1016/j.ejmech.2020.113044 Matrix metalloproteinase-9 1
33279289 10.1016/j.ejmech.2020.113044 Matrix metalloproteinase-14 1
33279289 10.1016/j.ejmech.2020.113044 Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine