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Compound Detail

CHEMBL2442885

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

Basic Information

ChEMBL ID CHEMBL2442885
Phase Preclinical
Structure Type MOL
InChI Key NKVKCTYTQNQNIH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.55
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.77
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 C17H17NO5S2
MW 379.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

Ki 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 7.3 7.3 50.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.75 6.13 180.0 3
Neutrophil collagenase
CHEMBL4588
 Ki 6.75 5.51 180.0 3
Matrix metalloproteinase-14
CHEMBL3869
 Ki 5.58 5.58 2600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2933 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 = 50.0 nM 7.3 Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrat... 24028490
Matrix metalloproteinase-9 Ki = 180.0 nM 6.75 Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)A... 24028490
Matrix metalloproteinase-9 Ki = 180.0 nM 6.75 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Neutrophil collagenase Ki = 180.0 nM 6.75 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Matrix metalloproteinase-14 Ki = 2600.0 nM 5.58 Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)... 24028490
Neutrophil collagenase Ki = 13000.0 nM 4.89 Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH... 24028490
Neutrophil collagenase Ki = 13000.0 nM 4.89 Inhibition Assay: The term selective inhibitor as used in reference to MMPs refe... -
Matrix metalloproteinase-9 Ki = 13000.0 nM 4.89 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -

Literature References

PubMed DOI Target Context # Activities
24028490 10.1021/jm401217d Liver 4
24028490 10.1021/jm401217d MMP-2/MMP-9 1
24028490 10.1021/jm401217d Neutrophil collagenase 1
24028490 10.1021/jm401217d Matrilysin 1
24028490 10.1021/jm401217d Stromelysin-1 1
24028490 10.1021/jm401217d Interstitial collagenase 1
24028490 10.1021/jm401217d Matrix metalloproteinase-14 1
24028490 10.1021/jm401217d Matrix metalloproteinase-9 1
24028490 10.1021/jm401217d 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine