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Compound Detail

CHEMBL123041

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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 CHEMBL123041
Phase Preclinical
Structure Type MOL
InChI Key IWTGCCHOUSDKHV-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

476.3
MW (Da)
3.14
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.34
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 C14H13F9N2O4S
MW 476.32
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

Ki 10 meas. best 8.49
IC50 1 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 8.49 8.49 3.2 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.37 8.37 4.3 2
Neutrophil collagenase
CHEMBL4588
 Ki 8.31 8.31 4.9 1
Collagenase
CHEMBL2095216
 Ki 7.92 7.92 12.0 1
Interstitial collagenase
CHEMBL332
 IC50 7.59 7.59 25.7 1
Interstitial collagenase
CHEMBL332
 Ki 7.58 7.58 26.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.04 7.04 92.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.97 6.97 107.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.92 6.92 121.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 3.2 nM 8.49 Inhibitory activity against Matrix metalloprotease-2 11020282
72 kDa type IV collagenase Ki = 3.236 nM 8.49 Inhibition of MMP2 17275314
Matrix metalloproteinase-9 Ki = 4.3 nM 8.37 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 4.266 nM 8.37 Inhibition of MMP9 17275314
Neutrophil collagenase Ki = 4.9 nM 8.31 Inhibitory activity against Matrix metalloprotease-8 11020282
Collagenase Ki = 12.0 nM 7.92 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Interstitial collagenase IC50 = 25.7 nM 7.59 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 26.0 nM 7.58 Inhibitory activity against matrix metalloprotease-1 11020282
Carbonic anhydrase 2 Ki = 92.0 nM 7.04 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 107.0 nM 6.97 Inhibitory activity against bCA -IV 11020282
Carbonic anhydrase 1 Ki = 121.0 nM 6.92 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