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Compound Detail

CHEMBL4226793

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O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(C(F)(F)F)=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226793
Phase Preclinical
Structure Type MOL
InChI Key BIVMSWVUNJJNRE-QNGOZBTKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
5.61
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F3N2O2
MW 422.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 5.48
Ki 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LgtC
CHEMBL4295919
 IC50 5.48 5.48 3300.0 1
LgtC
CHEMBL4295919
 Ki 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LgtC IC50 = 3300.0 nM 5.48 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
LgtC Ki = 4700.0 nM 5.33 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