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Compound Detail

CHEMBL3601692

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COc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601692
Phase Preclinical
Structure Type MOL
InChI Key AZSVGVLFDPJKIG-WUXMJOGZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.28
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.62
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 C22H25NO3
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 830.0 nM 6.08 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
26235033 10.1021/acs.jnatprod.5b00114 CHO 1
26235033 10.1021/acs.jnatprod.5b00114 Unchecked 1

Data from ChEMBL 36 via Core Engine