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Compound Detail

CHEMBL5416548

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COc1ccc2c3ccnc(C)c3n(CCNC(=O)OC/C=C/c3ccccc3Cl)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416548
Phase Preclinical
Structure Type MOL
InChI Key NMXXMJJKBNFYQA-FNORWQNLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
5.60
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClN3O3
MW 449.94
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.895 1240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1240.0 nM 5.91 Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo... 37696205
Plasmodium falciparum IC50 = 1330.0 nM 5.88 Antimalarial activity against erythrocytic stage of chloroquine-resistant Plasmo... 37696205

Literature References

PubMed DOI Target Context # Activities
37696205 10.1016/j.bmc.2023.117468 Plasmodium falciparum 2
37696205 10.1016/j.bmc.2023.117468 Unchecked 1
37696205 10.1016/j.bmc.2023.117468 HepG2 1
37696205 10.1016/j.bmc.2023.117468 ADMET 1

Data from ChEMBL 36 via Core Engine