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Compound Detail

CHEMBL4783094

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CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4cccc(C(C)C)c4)ccnc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783094
Phase Preclinical
Structure Type MOL
InChI Key SBCNPDAHFQOWMP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
6.87
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.33
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 C28H33N3O
MW 427.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.945 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 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