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Compound Detail

CHEMBL332755

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CC(C)C(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 CHEMBL332755
Phase Preclinical
Structure Type MOL
InChI Key XFNJKSWXHKYCFN-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
3.10
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.22
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 C18H17F5N2O4S
MW 452.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

Ki 10 meas. best 9.1
IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 9.1 9.1 0.8 2
Neutrophil collagenase
CHEMBL4588
 Ki 9.0 9.0 1.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.92 8.92 1.2 2
Collagenase
CHEMBL2095216
 Ki 8.3 8.3 5.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.15 8.15 7.1 1
Interstitial collagenase
CHEMBL332
 Ki 8.15 8.15 7.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.35 7.35 45.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.06 7.06 88.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
Neutrophil collagenase Ki = 1.0 nM 9.0 Inhibitory activity against Matrix metalloprotease-8 11020282
Matrix metalloproteinase-9 Ki = 1.2 nM 8.92 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 1.202 nM 8.92 Inhibition of MMP9 17275314
Collagenase Ki = 5.0 nM 8.3 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Interstitial collagenase IC50 = 7.079 nM 8.15 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 7.0 nM 8.15 Inhibitory activity against matrix metalloprotease-1 11020282
Carbonic anhydrase 2 Ki = 45.0 nM 7.35 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 48.0 nM 7.32 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 1 Ki = 88.0 nM 7.06 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