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Compound Detail

CHEMBL293774

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COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293774
Phase Preclinical
Structure Type MOL
InChI Key LOYIGNDQOZNJNZ-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.30
ALogP
7
HBA
2
HBD
139.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O7S
MW 395.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

Ki 12 meas. best 7.75
IC50 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 7.75 7.75 17.8 3
Collagenase
CHEMBL2095216
 Ki 7.7 7.7 20.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 7.68 7.68 21.0 2
Interstitial collagenase
CHEMBL332
 IC50 7.55 7.55 28.2 1
Interstitial collagenase
CHEMBL332
 Ki 7.55 7.55 28.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.51 7.51 30.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 18.0 nM 7.75 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 18.0 nM 7.75 Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2) 10794702
72 kDa type IV collagenase Ki = 17.78 nM 7.75 Inhibition of MMP2 17275314
Collagenase Ki = 20.0 nM 7.7 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Collagenase Ki = 20.0 nM 7.7 Inhibitory activity against the Clostridium histolyticum collagenase (ChC) 10794702
Neutrophil collagenase Ki = 21.0 nM 7.68 Inhibitory activity against Matrix metalloprotease-8 11020282
Neutrophil collagenase Ki = 21.0 nM 7.68 Inhibitory activity against the Matrix Metalloprotease-8 10794702
Interstitial collagenase IC50 = 28.18 nM 7.55 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 28.0 nM 7.55 Inhibitory activity against matrix metalloprotease-1 11020282
Interstitial collagenase Ki = 28.0 nM 7.55 Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1) 10794702
Matrix metalloproteinase-9 Ki = 31.0 nM 7.51 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 31.0 nM 7.51 Inhibitory activity against the Matrix metalloprotease-9 10794702
Matrix metalloproteinase-9 Ki = 30.9 nM 7.51 Inhibition of MMP9 17275314

Literature References

PubMed DOI Target Context # Activities
11020282 10.1021/jm000027t Interstitial collagenase 1
11020282 10.1021/jm000027t 72 kDa type IV collagenase 1
11020282 10.1021/jm000027t Neutrophil collagenase 1
11020282 10.1021/jm000027t Matrix metalloproteinase-9 1
11020282 10.1021/jm000027t Collagenase 1
11020282 10.1021/jm000027t Carbonic anhydrase 1 1
11020282 10.1021/jm000027t Carbonic anhydrase 2 1
11020282 10.1021/jm000027t Carbonic anhydrase 4 1
10794702 10.1021/jm990594k Interstitial collagenase 1
10794702 10.1021/jm990594k 72 kDa type IV collagenase 1
10794702 10.1021/jm990594k Neutrophil collagenase 1
10794702 10.1021/jm990594k Matrix metalloproteinase-9 1
10794702 10.1021/jm990594k Collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Interstitial collagenase 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine