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Compound Detail

CHEMBL3601701

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O=C(/C=C/c1ccc(O)c(CN2CCCCC2)c1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601701
Phase Preclinical
Structure Type MOL
InChI Key YCTHBULFCPILPY-ONNFQVAWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
5.29
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F3NO2
MW 389.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.77 6.735 170.0 2
CHO
CHEMBL613853
 IC50 5.08 5.08 8220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 170.0 nM 6.77 Antiplasmodial activity chloroquinone-sensitive Plasmodium falciparum D10 by par... 26235033
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodial activity chloroquinone-resistant Plasmodium falciparum Dd2 by par... 26235033
CHO IC50 = 8220.0 nM 5.08 Cytotoxicity against CHO cells by MTT assay 26235033

Literature References

PubMed DOI Target Context # Activities
26235033 10.1021/acs.jnatprod.5b00114 Plasmodium falciparum 2
26235033 10.1021/acs.jnatprod.5b00114 CHO 1
26235033 10.1021/acs.jnatprod.5b00114 Unchecked 1

Data from ChEMBL 36 via Core Engine