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Compound Detail

CHEMBL332406

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CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332406
Phase Preclinical
Structure Type MOL
InChI Key VSJBIWYXNLUPIE-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
1.19
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.24
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 C11H11F5N2O4S
MW 362.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

Ki 10 meas. best 8.1
IC50 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 8.1 8.1 8.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.96 7.96 11.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.89 7.89 13.0 1
Collagenase
CHEMBL2095216
 Ki 7.4 7.4 40.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 7.39 7.39 40.7 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 7.05 7.05 89.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 6.98 6.98 104.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.86 6.86 138.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.86 6.86 139.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 8.0 nM 8.1 Inhibitory activity against human isoenzyme Carbonic anhydrase I 11020282
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 13.0 nM 7.89 Inhibitory activity against bCA -IV 11020282
Collagenase Ki = 40.0 nM 7.4 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
72 kDa type IV collagenase Ki = 41.0 nM 7.39 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 40.74 nM 7.39 Inhibition of MMP2 17275314
Matrix metalloproteinase-9 Ki = 89.0 nM 7.05 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 89.13 nM 7.05 Inhibition of MMP9 17275314
Neutrophil collagenase Ki = 104.0 nM 6.98 Inhibitory activity against Matrix metalloprotease-8 11020282
Interstitial collagenase IC50 = 138.04 nM 6.86 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 139.0 nM 6.86 Inhibitory activity against matrix metalloprotease-1 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