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Compound Detail

CHEMBL4750978

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CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)cc4)ccnc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750978
Phase Preclinical
Structure Type MOL
InChI Key CPBCWNRUAMZVLS-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.45
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O3
MW 429.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

EC50 2 meas. best 5.5
IC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.5 7.485 31.6 2
Plasmodium falciparum
CHEMBL364
 EC50 5.5 5.495 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.62 nM 7.5 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Unchecked IC50 = 34.0 nM 7.47 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Plasmodium falciparum EC50 = 3162.28 nM 5.5 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Plasmodium falciparum EC50 = 3272.0 nM 5.49 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