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Compound Detail

CHEMBL1651842

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CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651842
Phase Preclinical
Structure Type MOL
InChI Key IEHSRERHOYOHOA-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
3
PK Parameters
18
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.71
ALogP
7
HBA
0
HBD
86.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O6S3
MW 400.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

Ki 16 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.3 7.6875 5.0 4
Neutrophil collagenase
CHEMBL4588
 Ki 8.3 8.3 5.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 7.64 7.64 23.0 3
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.84 6.83 145.0 2
Stromelysin-1
CHEMBL283
 Ki 6.24 6.23 575.0 2
Matrilysin
CHEMBL4073
 Ki 4.75 4.745 18000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 56.5 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.4133 hr Rattus norvegicus
T1/2 0.45 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 Ki = 5.0 nM 8.3 Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis ba... 24900296
Matrix metalloproteinase-9 Ki = 5.0 nM 8.3 Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot a... 22737278
Matrix metalloproteinase-9 Ki = 5.0 nM 8.3 Competitive inhibition of human MMP-9 assessed as inhibition constant 34157437
Neutrophil collagenase Ki = 5.0 nM 8.3 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
72 kDa type IV collagenase Ki = 23.0 nM 7.64 Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry 24900296
72 kDa type IV collagenase Ki = 23.0 nM 7.64 Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot a... 22737278
72 kDa type IV collagenase Ki = 23.0 nM 7.64 Competitive inhibition of human MMP-2 assessed as inhibition constant 34157437
Matrix metalloproteinase-14 Ki = 145.0 nM 6.84 Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot ... 22737278
Matrix metalloproteinase-14 Ki = 150.0 nM 6.82 Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis b... 24900296
Stromelysin-1 Ki = 575.0 nM 6.24 Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot a... 22737278
Stromelysin-1 Ki = 600.0 nM 6.22 Inhibition of human recombinant MMP3 catalytic domain by substrate hydrolysis ba... 24900296
Matrix metalloproteinase-9 Ki = 1400.0 nM 5.85 Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catal... -
Matrilysin Ki = 18000.0 nM 4.75 Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis ba... 24900296
Matrilysin Ki = 18200.0 nM 4.74 Competitive inhibition of human MMP7 using fluorogenic substrate by Dixon plot a... 22737278

Literature References

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

Data from ChEMBL 36 via Core Engine