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Compound Detail

CHEMBL4792168

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COc1ccccc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792168
Phase Preclinical
Structure Type MOL
InChI Key ULECGJAHPAZZTD-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
5.73
ALogP
3
HBA
2
HBD
75.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O3
MW 386.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.05

Activity Summary

EC50 2 meas. best 5.84
IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 7.1 79.0 2
Plasmodium falciparum
CHEMBL364
 EC50 5.84 5.82 1456.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 79.43 nM 7.1 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Unchecked IC50 = 79.0 nM 7.1 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Plasmodium falciparum EC50 = 1456.0 nM 5.84 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Plasmodium falciparum EC50 = 1584.89 nM 5.8 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140

Literature References

PubMed DOI Target Context # Activities
32787140 10.1021/acs.jmedchem.0c00451 Unchecked 2
32787140 10.1021/acs.jmedchem.0c00451 Plasmodium falciparum 2
32787140 10.1021/acs.jmedchem.0c00451 No relevant target 1
32787140 10.1021/acs.jmedchem.0c00451 ADMET 1

Data from ChEMBL 36 via Core Engine