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Compound Detail

CHEMBL3601831

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O=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601831
Phase Preclinical
Structure Type MOL
InChI Key PRQARAKVDXUXAD-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.60
ALogP
3
HBA
2
HBD
56.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O2
MW 310.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.62 5.62 2420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2420.0 nM 5.62 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 2

Data from ChEMBL 36 via Core Engine