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Compound Detail

CHEMBL483857

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O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483857
Phase Preclinical
Structure Type MOL
InChI Key LSONWRHLFZYHIN-UHFFFAOYSA-N
8
Targets
35
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.37
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.79
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 C15H14O3S2
MW 306.41
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.84

Activity Summary

Ki 33 meas. best 7.86
IC50 2 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 7.86 7.77 13.9 7
72 kDa type IV collagenase
CHEMBL333
 IC50 7.55 7.55 28.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 7.43 7.1167 37.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.4 6.4 400.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.4 6.1975 400.0 8
Neutrophil collagenase
CHEMBL4588
 Ki 6.4 6.04 400.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 5.43 5.43 3700.0 1
Stromelysin-1
CHEMBL283
 Ki 5.4 4.965 4000.0 4
Matrilysin
CHEMBL4073
 Ki 4.17 4.0575 67000.0 4
Interstitial collagenase
CHEMBL332
 Ki 4.14 4.14 73000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 117.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.2 hr Rattus norvegicus
T1/2 0.07333 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 = 13.9 nM 7.86 Inhibition of MMP2 18790648
72 kDa type IV collagenase Ki = 13.9 nM 7.86 Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry 24900296
72 kDa type IV collagenase Ki = 13.9 nM 7.86 Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot a... 22737278
72 kDa type IV collagenase Ki = 13.9 nM 7.86 Inhibition of recombinant human MMP2 expressed in human HeLaS3 cells using MOCAc... 32459966
72 kDa type IV collagenase Ki = 14.0 nM 7.85 Competitive inhibition of human MMP-2 assessed as inhibition constant 34157437
72 kDa type IV collagenase IC50 = 28.0 nM 7.55 Inhibition of MMP-2 (unknown origin) 33656892
72 kDa type IV collagenase Ki = 28.0 nM 7.55 Inhibition of recombinant human MMP2 30212201
72 kDa type IV collagenase Ki = 28.0 nM 7.55 Inhibition of MMP-2 (unknown origin) 35969157
Matrix metalloproteinase-14 Ki = 37.0 nM 7.43 Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot ... 22737278
Matrix metalloproteinase-14 Ki = 110.0 nM 6.96 Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis b... 24900296
Matrix metalloproteinase-14 Ki = 110.0 nM 6.96 Inhibition of MMP-14 (unknown origin) 35969157
Matrix metalloproteinase-9 IC50 = 400.0 nM 6.4 Inhibition of MMP-9 (unknown origin) 33656892
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 = 400.0 nM 6.4 Inhibition of MMP-9 (unknown origin) 35969157
Matrix metalloproteinase-9 Ki = 400.0 nM 6.4 Inhibition of recombinant human MMP9 30212201
Matrix metalloproteinase-9 Ki = 600.0 nM 6.22 Competitive inhibition of human MMP-9 assessed as inhibition constant 34157437
Matrix metalloproteinase-9 Ki = 600.0 nM 6.22 Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis ba... 24900296
Matrix metalloproteinase-9 Ki = 600.0 nM 6.22 Inhibition of recombinant human MMP9 expressed in human HeLaS3 cells using MOCAc... 32459966
Matrix metalloproteinase-9 Ki = 600.0 nM 6.22 Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot a... 22737278
Matrix metalloproteinase-9 Ki = 600.0 nM 6.22 Inhibition of MMP9 18790648

Literature References

PubMed DOI Target Context # Activities
24900296 10.1021/ml100254e 72 kDa type IV collagenase 3
24900296 10.1021/ml100254e Stromelysin-1 3
24900296 10.1021/ml100254e Matrix metalloproteinase-9 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34157437 10.1016/j.ejmech.2021.113623 72 kDa type IV collagenase 2
34157437 10.1016/j.ejmech.2021.113623 Matrix metalloproteinase-9 2
22737278 10.1021/ml300050b 72 kDa type IV collagenase 2
24900296 10.1021/ml100254e Liver microsomes 2
24900296 10.1021/ml100254e Matrilysin 1
22737278 10.1021/ml300050b Matrix metalloproteinase-9 1
22737278 10.1021/ml300050b Matrilysin 1
22737278 10.1021/ml300050b Interstitial collagenase 1
24900296 10.1021/ml100254e No relevant target 1
24900296 10.1021/ml100254e Matrix metalloproteinase-14 1
34157437 10.1016/j.ejmech.2021.113623 No relevant target 1
24900296 10.1021/ml100254e Interstitial collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Interstitial collagenase 1
18790648 10.1016/j.bmc.2008.08.058 72 kDa type IV collagenase 1
18790648 10.1016/j.bmc.2008.08.058 Stromelysin-1 1
18790648 10.1016/j.bmc.2008.08.058 Matrilysin 1

Data from ChEMBL 36 via Core Engine