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Compound Detail

CHEMBL5280127

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CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280127
Phase Preclinical
Structure Type MOL
InChI Key UCYMPMGFNQYIPQ-HXUWFJFHSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.9
MW (Da)
5.90
ALogP
5
HBA
2
HBD
98.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18ClFN4O2
MW 460.90
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 IC50 8.7 8.1525 2.0 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 = 2.0 nM 8.7 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 3.0 nM 8.52 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 14.0 nM 7.85 Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expres... 34699202
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 29.0 nM 7.54 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 No relevant target 1
34699202 10.1021/acs.jmedchem.1c01245 ADMET 1

Data from ChEMBL 36 via Core Engine