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Compound Detail

CHEMBL4226211

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COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226211
Phase Preclinical
Structure Type MOL
InChI Key SZLIMCFZJIYTCP-PTNGSMBKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
4.04
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F3N2O2
MW 346.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 5.05
Ki 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LgtC
CHEMBL4295919
 IC50 5.05 5.05 8900.0 1
LgtC
CHEMBL4295919
 Ki 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LgtC IC50 = 8900.0 nM 5.05 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
LgtC Ki = 19000.0 nM 4.72 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 4

Data from ChEMBL 36 via Core Engine