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Compound Detail

CHEMBL293503

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O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293503
Phase Preclinical
Structure Type MOL
InChI Key GWQRQVFEMGHPMD-UHFFFAOYSA-N
8
Targets
17
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
1.99
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.16
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 C15H10F5N3O6S
MW 455.32
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

Ki 16 meas. best 10.0
IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 10.0 10.0 0.1 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 9.22 9.22 0.6 3
72 kDa type IV collagenase
CHEMBL333
 Ki 9.16 9.1533 0.7 3
Interstitial collagenase
CHEMBL332
 IC50 8.52 8.52 3.0 1
Interstitial collagenase
CHEMBL332
 Ki 8.52 8.4467 3.0 3
Collagenase
CHEMBL2095216
 Ki 8.3 8.3 5.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.97 6.97 107.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.89 6.89 130.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 0.1 nM 10.0 Inhibitory activity against Matrix metalloprotease-8 11020282
Neutrophil collagenase Ki = 0.1 nM 10.0 Inhibitory activity against the Matrix Metalloprotease-8 10794702
Matrix metalloproteinase-9 Ki = 0.6 nM 9.22 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 0.6 nM 9.22 Inhibitory activity against the Matrix metalloprotease-9 10794702
Matrix metalloproteinase-9 Ki = 0.6026 nM 9.22 Inhibition of MMP9 17275314
72 kDa type IV collagenase Ki = 0.6918 nM 9.16 Inhibition of MMP2 17275314
72 kDa type IV collagenase Ki = 0.7 nM 9.15 Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2) 10794702
72 kDa type IV collagenase Ki = 0.7 nM 9.15 Inhibitory activity against Matrix metalloprotease-2 11020282
Interstitial collagenase IC50 = 3.02 nM 8.52 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 3.0 nM 8.52 Inhibitory activity against matrix metalloprotease-1 11020282
Interstitial collagenase Ki = 3.0 nM 8.52 Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1) 10794702
Interstitial collagenase Ki = 5.0 nM 8.3 Inhibition of human matrix metalloprotease-1 15139754
Collagenase Ki = 5.0 nM 8.3 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Collagenase Ki = 5.0 nM 8.3 Inhibitory activity against the Clostridium histolyticum collagenase (ChC) 10794702
Carbonic anhydrase 2 Ki = 107.0 nM 6.97 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 130.0 nM 6.89 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 1 Ki = 150.0 nM 6.82 Inhibitory activity against human isoenzyme Carbonic anhydrase I 11020282

Literature References

PubMed DOI Target Context # Activities
11020282 10.1021/jm000027t Carbonic anhydrase 4 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-9 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Interstitial collagenase 1
10794702 10.1021/jm990594k Collagenase 1
10794702 10.1021/jm990594k Matrix metalloproteinase-9 1
10794702 10.1021/jm990594k Neutrophil collagenase 1
10794702 10.1021/jm990594k 72 kDa type IV collagenase 1
10794702 10.1021/jm990594k Interstitial collagenase 1
15139754 10.1021/jm031061l Interstitial collagenase 1
11020282 10.1021/jm000027t Carbonic anhydrase 2 1
11020282 10.1021/jm000027t Carbonic anhydrase 1 1
11020282 10.1021/jm000027t Collagenase 1
11020282 10.1021/jm000027t Matrix metalloproteinase-9 1
11020282 10.1021/jm000027t Neutrophil collagenase 1
11020282 10.1021/jm000027t 72 kDa type IV collagenase 1
11020282 10.1021/jm000027t Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine