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Compound Detail

CHEMBL3601693

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O=C(/C=C/c1ccc(CN2CCCC2)c(O)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601693
Phase Preclinical
Structure Type MOL
InChI Key SYEHPAQEJQRVLU-PKNBQFBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.88
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.67
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 C20H21NO2
MW 307.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.18 5.18 6540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6540.0 nM 5.18 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