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Compound Detail

CHEMBL3601695

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COc1ccc(C(=O)/C=C/c2ccc(CN3CCOCC3)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601695
Phase Preclinical
Structure Type MOL
InChI Key CQHKAKFNOIPDRN-YCRREMRBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.13
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.64
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 C21H23NO4
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4900.0 nM 5.31 Antiplasmodial activity chloroquinone-sensitive Plasmodium falciparum D10 by par... 26235033

Literature References

PubMed DOI Target Context # Activities
26235033 10.1021/acs.jnatprod.5b00114 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine