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Compound Detail

CHEMBL5404985

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CC(C)=CCCc1cnc2c(C)cc(OCc3ccccc3-c3ccccc3)c3c2c1CC[C@H]3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404985
Phase Preclinical
Structure Type MOL
InChI Key RYKYIHPVQXMUJZ-HSZRJFAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
8.74
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35NO
MW 461.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.52

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8000.0 nM 5.1 Antiplasmodial activity against choloroquine-sensitive ring stage of Plasmodium ... 38416027

Literature References

PubMed DOI Target Context # Activities
38416027 10.1021/acs.jnatprod.3c01072 Plasmodium falciparum 1
38416027 10.1021/acs.jnatprod.3c01072 HEK293 1

Data from ChEMBL 36 via Core Engine