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Compound Detail

CHEMBL4227590

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COc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)NCCO)c3)N=C2C(F)(F)F)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227590
Phase Preclinical
Structure Type MOL
InChI Key WWXTUKFGAUKCML-DHDCSXOGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

512.3
MW (Da)
3.53
ALogP
5
HBA
2
HBD
91.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17BrF3N3O4
MW 512.28
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LgtC
CHEMBL4295919
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LgtC IC50 = 4300.0 nM 5.37 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 1

Data from ChEMBL 36 via Core Engine