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Compound Detail

CHEMBL1236744

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Nc1ccc(C(F)(F)F)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236744
Phase Preclinical
Structure Type MOL
InChI Key RQWJHUJJBYMJMN-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

176.1
MW (Da)
1.87
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H7F3N2
MW 176.14
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.13

Activity Summary

Ki 2 meas. best 3.37
IC50 1 meas. best 2.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 3.37 3.185 430000.0 2
Unchecked
CHEMBL612545
 IC50 2.05 2.05 9000000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 430000.0 nM 3.37 Un-competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherich... 21536436
Unchecked Ki = 990000.0 nM 3.0 Competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherichia ... 21536436
Unchecked IC50 = 9000000.0 nM 2.05 Inhibition of Dengue virus 3 NS5 2'-O-MTase activity assessed as reduction in [3... 27750202

Literature References

PubMed DOI Target Context # Activities
21536436 10.1016/j.bmcl.2011.04.027 Unchecked 2
27750202 10.1016/j.ejmech.2016.10.007 Unchecked 2

Data from ChEMBL 36 via Core Engine