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Compound Detail

CHEMBL122651

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COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122651
Phase Preclinical
Structure Type MOL
InChI Key LEWMAZXEBPMBSY-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
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 -1.63

Activity Summary

Ki 9 meas. best 7.82
IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 7.82 7.82 15.0 2
Collagenase
CHEMBL2095216
 Ki 7.62 7.62 24.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 7.57 7.57 27.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.41 7.41 38.9 2
Interstitial collagenase
CHEMBL332
 IC50 7.27 7.27 53.7 1
Interstitial collagenase
CHEMBL332
 Ki 7.27 7.27 54.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.85 6.85 140.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 15.0 nM 7.82 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 15.14 nM 7.82 Inhibition of MMP2 17275314
Collagenase Ki = 24.0 nM 7.62 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Neutrophil collagenase Ki = 27.0 nM 7.57 Inhibitory activity against Matrix metalloprotease-8 11020282
Matrix metalloproteinase-9 Ki = 39.0 nM 7.41 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 38.9 nM 7.41 Inhibition of MMP9 17275314
Interstitial collagenase IC50 = 53.7 nM 7.27 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 54.0 nM 7.27 Inhibitory activity against matrix metalloprotease-1 11020282
Carbonic anhydrase 4 Ki = 140.0 nM 6.85 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 2 Ki = 170.0 nM 6.77 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282

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
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