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Compound Detail

CHEMBL5433238

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COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(OC(F)F)c4)c(F)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433238
Phase Preclinical
Structure Type MOL
InChI Key JEOMAHYDHFLUII-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
6.43
ALogP
6
HBA
2
HBD
90.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3N3O5
MW 499.45
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cdk-related protein kinase 6
CHEMBL3301558
 IC50 9.36 9.36 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cdk-related protein kinase 6 IC50 = 0.44 nM 9.36 Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based l... 36736152

Literature References

PubMed DOI Target Context # Activities
36736152 10.1016/j.ejmech.2022.115043 Cdk-related protein kinase 6 1
36736152 10.1016/j.ejmech.2022.115043 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine