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Compound Detail

CHEMBL340461

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CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340461
Phase Preclinical
Structure Type MOL
InChI Key RAPHEYPJGISJNU-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
3.49
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.21
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 C19H19F5N2O4S
MW 466.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.59

Activity Summary

Ki 10 meas. best 9.22
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 9.22 9.22 0.6 1
72 kDa type IV collagenase
CHEMBL333
 Ki 9.1 9.1 0.8 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.96 8.96 1.1 2
Collagenase
CHEMBL2095216
 Ki 8.3 8.3 5.0 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 2
CHEMBL205
 Ki 7.25 7.25 56.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.12 7.12 75.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 0.6 nM 9.22 Inhibitory activity against Matrix metalloprotease-8 11020282
72 kDa type IV collagenase Ki = 0.8 nM 9.1 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 0.7943 nM 9.1 Inhibition of MMP2 17275314
Matrix metalloproteinase-9 Ki = 1.1 nM 8.96 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 1.096 nM 8.96 Inhibition of MMP9 17275314
Collagenase Ki = 5.0 nM 8.3 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
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
Carbonic anhydrase 2 Ki = 56.0 nM 7.25 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 75.0 nM 7.12 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 1 Ki = 100.0 nM 7.0 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