Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5276719

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276719
Phase Preclinical
Structure Type MOL
InChI Key BHGICTOJXFKNKP-JOCHJYFZSA-N
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
5.51
ALogP
6
HBA
2
HBD
108.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O3
MW 452.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 IC50 8.3 7.622 5.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 8.333 mL.min-1.kg-1 Rattus norvegicus
CL 8.333 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 5.0 nM 8.3 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 5.5 nM 8.26 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 27.0 nM 7.57 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 59.0 nM 7.23 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 180.0 nM 6.75 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202

Literature References

PubMed DOI Target Context # Activities
34699202 10.1021/acs.jmedchem.1c01245 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 6
34699202 10.1021/acs.jmedchem.1c01245 ADMET 6
34699202 10.1021/acs.jmedchem.1c01245 No relevant target 2

Data from ChEMBL 36 via Core Engine