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Compound Detail

CHEMBL2063274

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O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063274
Phase Preclinical
Structure Type MOL
InChI Key AHDPJKYOQXMDIX-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.86
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 C15H14O4S2
MW 322.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.43

Activity Summary

Ki 13 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 8.22 8.22 6.0 4
Matrix metalloproteinase-14
CHEMBL3869
 Ki 7.05 7.05 90.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.8 6.495 160.0 4
Neutrophil collagenase
CHEMBL4588
 Ki 6.8 6.8 160.0 1
Stromelysin-1
CHEMBL283
 Ki 5.66 5.66 2200.0 1
Matrilysin
CHEMBL4073
 Ki 4.51 4.51 31000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3833 hr Rattus norvegicus
T1/2 0.3917 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 = 6.0 nM 8.22 Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot a... 22737278
72 kDa type IV collagenase Ki = 6.0 nM 8.22 Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrat... 24028490
72 kDa type IV collagenase Ki = 6.0 nM 8.22 Inhibition of recombinant human MMP2 expressed in human HeLa cells 30212201
72 kDa type IV collagenase Ki = 6.0 nM 8.22 Competitive inhibition of human MMP-2 assessed as inhibition constant 34157437
Matrix metalloproteinase-14 Ki = 90.0 nM 7.05 Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot ... 22737278
Matrix metalloproteinase-9 Ki = 160.0 nM 6.8 Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot a... 22737278
Matrix metalloproteinase-9 Ki = 160.0 nM 6.8 Inhibition of recombinant human MMP9 expressed in human HeLa cells 30212201
Matrix metalloproteinase-9 Ki = 160.0 nM 6.8 Competitive inhibition of human MMP-9 assessed as inhibition constant 34157437
Neutrophil collagenase Ki = 160.0 nM 6.8 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Stromelysin-1 Ki = 2200.0 nM 5.66 Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot a... 22737278
Matrix metalloproteinase-9 Ki = 2600.0 nM 5.58 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Matrilysin Ki = 31000.0 nM 4.51 Competitive inhibition of human MMP7 using fluorogenic substrate by Dixon plot a... 22737278

Literature References

PubMed DOI Target Context # Activities
22737278 10.1021/ml300050b Interstitial collagenase 1
22737278 10.1021/ml300050b 72 kDa type IV collagenase 1
22737278 10.1021/ml300050b Stromelysin-1 1
22737278 10.1021/ml300050b Matrilysin 1
22737278 10.1021/ml300050b Matrix metalloproteinase-9 1
22737278 10.1021/ml300050b Matrix metalloproteinase-14 1
22737278 10.1021/ml300050b Liver 1
24028490 10.1021/jm401217d Liver 1
24028490 10.1021/jm401217d 72 kDa type IV collagenase 1
30212201 10.1021/acs.jmedchem.8b01005 Interstitial collagenase 1
30212201 10.1021/acs.jmedchem.8b01005 72 kDa type IV collagenase 1
30212201 10.1021/acs.jmedchem.8b01005 Matrix metalloproteinase-9 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

Data from ChEMBL 36 via Core Engine