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Compound Detail

CHEMBL18614

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COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18614
Phase Preclinical
Structure Type MOL
InChI Key JXCARHJPSZBVFH-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
2.71
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.56
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 C16H17BrN2O5S
MW 429.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 11 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 7.96 7.7733 11.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.96 7.96 11.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 IC50 7.5 7.5 32.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.5 7.5 32.0 2
Interstitial collagenase
CHEMBL332
 IC50 6.94 6.94 114.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 11.0 nM 7.96 Inhibition of Matrix metalloprotease-9 activity 11934588
Matrix metalloproteinase-9 IC50 = 11.0 nM 7.96 Inhibition of Matrix metalloprotease-9 11934587
Collagenase 3 IC50 = 11.0 nM 7.96 Inhibition of MMP13 19095454
Collagenase 3 IC50 = 21.0 nM 7.68 Inhibition of Matrix metalloprotease-13 activity 11934588
Collagenase 3 IC50 = 21.0 nM 7.68 Inhibition of Matrix metalloprotease-13 11934587
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 32.0 nM 7.5 Inhibition of Tumor necrosis factor alpha converting enzyme 11934588
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 32.0 nM 7.5 Inhibition of porcine Tumor necrosis factor alpha converting enzyme 11934587
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 32.0 nM 7.5 Inhibition of TACE 19095454
Interstitial collagenase IC50 = 114.0 nM 6.94 Inhibition of Matrix metalloprotease-1 11934588
Interstitial collagenase IC50 = 114.0 nM 6.94 Inhibition of Matrix metalloprotease-1 11934587
Interstitial collagenase IC50 = 114.0 nM 6.94 Inhibition of MMP1 19095454

Literature References

PubMed DOI Target Context # Activities
11934588 10.1016/s0960-894x(02)00136-1 Interstitial collagenase 1
11934588 10.1016/s0960-894x(02)00136-1 Matrix metalloproteinase-9 1
11934588 10.1016/s0960-894x(02)00136-1 Collagenase 3 1
11934588 10.1016/s0960-894x(02)00136-1 Disintegrin and metalloproteinase domain-containing protein 17 1
11934588 10.1016/s0960-894x(02)00136-1 THP-1 1
11934587 10.1016/s0960-894x(02)00135-x Interstitial collagenase 1
11934587 10.1016/s0960-894x(02)00135-x Matrix metalloproteinase-9 1
11934587 10.1016/s0960-894x(02)00135-x Collagenase 3 1
11934587 10.1016/s0960-894x(02)00135-x Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Collagenase 3 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine