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Compound Detail

CHEMBL5189218

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CC(C)(C)Oc1ccc(-c2nnc3cncc(OCC(O)c4ccc(F)c(F)c4)n23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189218
Phase Preclinical
Structure Type MOL
InChI Key YXNHLRADFLNVIV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
4.36
ALogP
7
HBA
1
HBD
81.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F2N4O3
MW 440.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 460.0 nM 6.34 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 34748707

Literature References

PubMed DOI Target Context # Activities
34748707 10.1021/acs.jmedchem.1c00313 Unchecked 2
34748707 10.1021/acs.jmedchem.1c00313 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine