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Compound Detail

CHEMBL4876537

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O=C(O)c1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccccc4)[nH]c(=O)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876537
Phase Preclinical
Structure Type MOL
InChI Key FHLHRVSCPYMKSQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
3.31
ALogP
5
HBA
3
HBD
121.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN3O5
MW 461.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.43 5.43 3670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3670.0 nM 5.43 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... 34437804

Literature References

PubMed DOI Target Context # Activities
34437804 10.1021/acs.jmedchem.1c00441 ADMET 4
34437804 10.1021/acs.jmedchem.1c00441 HEK293 1
34437804 10.1021/acs.jmedchem.1c00441 Plasmodium falciparum 1
34437804 10.1021/acs.jmedchem.1c00441 No relevant target 1

Data from ChEMBL 36 via Core Engine