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Compound Detail

CHEMBL122711

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O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122711
Phase Preclinical
Structure Type MOL
InChI Key ROMGJVVZNVJOPW-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
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 -1.42

Activity Summary

Ki 10 meas. best 9.0
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 9.0 9.0 1.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.89 8.89 1.3 2
72 kDa type IV collagenase
CHEMBL333
 Ki 8.85 8.85 1.4 2
Collagenase
CHEMBL2095216
 Ki 8.22 8.22 6.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.22 8.22 6.0 1
Interstitial collagenase
CHEMBL332
 Ki 8.22 8.22 6.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.31 7.31 49.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.13 7.13 74.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.9 6.9 127.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 1.0 nM 9.0 Inhibitory activity against Matrix metalloprotease-8 11020282
Matrix metalloproteinase-9 Ki = 1.3 nM 8.89 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 1.288 nM 8.89 Inhibition of MMP9 17275314
72 kDa type IV collagenase Ki = 1.4 nM 8.85 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 1.413 nM 8.85 Inhibition of MMP2 17275314
Interstitial collagenase IC50 = 6.026 nM 8.22 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 6.0 nM 8.22 Inhibitory activity against matrix metalloprotease-1 11020282
Collagenase Ki = 6.0 nM 8.22 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Carbonic anhydrase 4 Ki = 49.0 nM 7.31 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 2 Ki = 74.0 nM 7.13 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 1 Ki = 127.0 nM 6.9 Inhibitory activity against human isoenzyme Carbonic anhydrase I 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