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Compound Detail

CHEMBL188685

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CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC(C)(C)CO)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188685
Phase Preclinical
Structure Type MOL
InChI Key AOMCEEAESLTWKD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.9
MW (Da)
3.99
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.60
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 C18H23ClN6O
MW 374.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase Pfmrk
CHEMBL4090
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase Pfmrk IC50 = 26000.0 nM 4.58 Inhibition of Plasmodium falciparum cyclin-dependent kinase 15481979

Literature References

PubMed DOI Target Context # Activities
15481979 10.1021/jm040108f Protein kinase Pfmrk 1

Data from ChEMBL 36 via Core Engine