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Compound Detail

CHEMBL3740255

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Cc1ccc(-n2ncccc2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740255
Phase Preclinical
Structure Type MOL
InChI Key HQLMJECBRCXITN-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.15
ALogP
5
HBA
1
HBD
84.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN4O3
MW 432.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 33.0 nM 7.48 Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-... 26460788

Literature References

PubMed DOI Target Context # Activities
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 7 1
26460788 10.1021/acs.jmedchem.5b00365 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine