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Compound Detail

CHEMBL331311

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CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331311
Phase Preclinical
Structure Type MOL
InChI Key CDVYEYANHXGLCX-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

518.4
MW (Da)
4.16
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F9N2O4S
MW 518.40
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

Ki 10 meas. best 8.72
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 8.72 8.72 1.9 2
Neutrophil collagenase
CHEMBL4588
 Ki 8.48 8.48 3.3 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.4 8.4 4.0 2
Collagenase
CHEMBL2095216
 Ki 8.1 8.1 8.0 1
Interstitial collagenase
CHEMBL332
 IC50 7.8 7.8 15.8 1
Interstitial collagenase
CHEMBL332
 Ki 7.8 7.8 16.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.94 6.94 116.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.86 6.86 139.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 1.9 nM 8.72 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 1.905 nM 8.72 Inhibition of MMP2 17275314
Neutrophil collagenase Ki = 3.3 nM 8.48 Inhibitory activity against Matrix metalloprotease-8 11020282
Matrix metalloproteinase-9 Ki = 4.0 nM 8.4 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 3.981 nM 8.4 Inhibition of MMP9 17275314
Collagenase Ki = 8.0 nM 8.1 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Interstitial collagenase IC50 = 15.85 nM 7.8 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 16.0 nM 7.8 Inhibitory activity against matrix metalloprotease-1 11020282
Carbonic anhydrase 2 Ki = 116.0 nM 6.94 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 139.0 nM 6.86 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 1 Ki = 180.0 nM 6.75 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