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Compound Detail

CHEMBL4229261

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O=C1/C(=C\c2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4229261
Phase Preclinical
Structure Type MOL
InChI Key BLBAIKOBDXDSEL-UVTDQMKNSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.7
MW (Da)
4.69
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10ClF3N2O
MW 350.73
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 4.6
Ki 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LgtC
CHEMBL4295919
 IC50 4.6 4.35 25000.0 2
LgtC
CHEMBL4295919
 Ki 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LgtC IC50 = 25000.0 nM 4.6 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
LgtC Ki = 49000.0 nM 4.31 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
LgtC IC50 = 80000.0 nM 4.1 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676

Literature References

PubMed DOI Target Context # Activities
29602676 10.1016/j.bmc.2018.03.006 LgtC 5

Data from ChEMBL 36 via Core Engine