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Compound Detail

CHEMBL97471

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CC(C)(C)NCC(=O)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97471
Phase Preclinical
Structure Type MOL
InChI Key YOCPMOCEUDDFGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
4.45
ALogP
5
HBA
4
HBD
86.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN4O2
MW 412.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.29 7.29 50.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 50.9 nM 7.29 Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R 11495593

Literature References

PubMed DOI Target Context # Activities
11495593 10.1021/jm010842o MRC5 3
11495593 10.1021/jm010842o ADMET 3
11495593 10.1021/jm010842o Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine