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Compound Detail

CHEMBL5270765

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CCOc1ccccc1-c1ccc(-c2nc3cncc(Cl)c3c(N[C@H](CC)C(N)=O)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270765
Phase Preclinical
Structure Type MOL
InChI Key QFMIEIPPPNOUGA-OAQYLSRUSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.0
MW (Da)
5.56
ALogP
6
HBA
2
HBD
113.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24ClN5O2
MW 485.98
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 IC50 8.15 7.5125 7.0 4

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 = 7.0 nM 8.15 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 20.0 nM 7.7 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 30.0 nM 7.52 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 210.0 nM 6.68 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 5
34699202 10.1021/acs.jmedchem.1c01245 ADMET 2
34699202 10.1021/acs.jmedchem.1c01245 No relevant target 1

Data from ChEMBL 36 via Core Engine