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Compound Detail

CHEMBL1834422

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Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834422
Phase Preclinical
Structure Type MOL
InChI Key AGULWCWMDMKUSF-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.95
ALogP
5
HBA
1
HBD
69.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NO3S2
MW 321.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

Ki 13 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 7.62 7.62 24.0 3
Matrix metalloproteinase-14
CHEMBL3869
 Ki 7.0 6.84 100.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 6.4 5.99 400.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.06 5.964 870.0 5
Stromelysin-1
CHEMBL283
 Ki 4.63 4.63 23400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
CL 102.8 mL.min-1.kg-1 Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 0.39 hr Rattus norvegicus
T1/2 0.455 hr Mus musculus
T1/2 0.9833 hr Rattus norvegicus
T1/2 0.2333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 24.0 nM 7.62 Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp... 21866961
72 kDa type IV collagenase Ki = 24.0 nM 7.62 Competitive inhibition of human MMP-2 assessed as inhibition constant 34157437
72 kDa type IV collagenase Ki = 24.0 nM 7.62 Inhibition of MMP2 (unknown origin) assessed as inhibition constant 33279289
Matrix metalloproteinase-14 Ki = 100.0 nM 7.0 Inhibition of MMP14 (unknown origin) assessed as inhibition constant 33279289
Matrix metalloproteinase-14 Ki = 210.0 nM 6.68 Inhibition of human recombinant MMP14 catalytic domain assessed as hydrolysis of... 21866961
Neutrophil collagenase Ki = 400.0 nM 6.4 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Matrix metalloproteinase-9 Ki = 870.0 nM 6.06 Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of ... 21866961
Matrix metalloproteinase-9 Ki = 870.0 nM 6.06 Competitive inhibition of human MMP-9 assessed as inhibition constant 34157437
Matrix metalloproteinase-9 Ki = 870.0 nM 6.06 Inhibition of MMP9 (unknown origin) assessed as inhibition constant 33279289
Matrix metalloproteinase-9 Ki = 870.0 nM 6.06 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Neutrophil collagenase Ki = 2600.0 nM 5.58 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Matrix metalloproteinase-9 Ki = 2600.0 nM 5.58 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Stromelysin-1 Ki = 23400.0 nM 4.63 Inhibition of human recombinant MMP3 catalytic domain assessed as hydrolysis of ... 21866961

Literature References

PubMed DOI Target Context # Activities
21866961 10.1021/jm200566e Liver microsomes 6
21866961 10.1021/jm200566e Salmonella typhimurium 4
21866961 10.1021/jm200566e Liver 2
24028490 10.1021/jm401217d Liver 2
21866961 10.1021/jm200566e Stromelysin-1 1
21866961 10.1021/jm200566e Interstitial collagenase 1
21866961 10.1021/jm200566e Matrilysin 1
21866961 10.1021/jm200566e Matrix metalloproteinase-14 1
21866961 10.1021/jm200566e Matrix metalloproteinase-9 1
21866961 10.1021/jm200566e 72 kDa type IV collagenase 1
34157437 10.1016/j.ejmech.2021.113623 72 kDa type IV collagenase 1
34157437 10.1016/j.ejmech.2021.113623 Matrix metalloproteinase-9 1
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

Data from ChEMBL 36 via Core Engine