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Compound Detail

CHEMBL306726

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

Basic Information

ChEMBL ID CHEMBL306726
Phase Preclinical
Structure Type MOL
InChI Key YXXIQAWIZFAIOP-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

469.3
MW (Da)
2.38
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.16
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 C16H12F5N3O6S
MW 469.34
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

Ki 10 meas. best 9.1
IC50 1 meas. best 8.16

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
Matrix metalloproteinase-9
CHEMBL321
 Ki 9.0 9.0 1.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 8.96 8.96 1.1 1
Collagenase
CHEMBL2095216
 Ki 8.3 8.3 5.0 1
Collagenase ColA
CHEMBL2802
 Ki 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.16 8.16 6.9 1
Interstitial collagenase
CHEMBL332
 Ki 8.15 8.15 7.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.8 6.8 160.0 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
Matrix metalloproteinase-9 Ki = 1.0 nM 9.0 Inhibitory activity against Matrix metalloprotease-9 11020282
Matrix metalloproteinase-9 Ki = 1.0 nM 9.0 Inhibition of MMP9 17275314
Neutrophil collagenase Ki = 1.1 nM 8.96 Inhibitory activity against Matrix metalloprotease-8 11020282
Collagenase ColA Ki = 5.0 nM 8.3 Inhibitory activity against clostridium histolyticum collagenase 11405662
Collagenase Ki = 5.0 nM 8.3 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282
Unchecked Ki = 5.0 nM 8.3 Inhibition of Clostridium histolyticum collagenase using FALGPA as substrate by ... 32470298
Interstitial collagenase IC50 = 6.918 nM 8.16 Inhibition of MMP1 17275314
Interstitial collagenase Ki = 7.0 nM 8.15 Inhibitory activity against matrix metalloprotease-1 11020282
Carbonic anhydrase 2 Ki = 160.0 nM 6.8 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282

Literature References

PubMed DOI Target Context # Activities
11405662 10.1021/jm010087e Collagenase ColA 1
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
32470298 10.1021/acs.jmedchem.0c00584 Unchecked 1

Data from ChEMBL 36 via Core Engine