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Compound Detail

CHEMBL551362

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Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551362
Phase Preclinical
Structure Type MOL
InChI Key JECILOFRRYCNDH-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
4.20
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F4N2O3
MW 436.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.4 9.4 0.4 1

Pharmacokinetic Data

Parameter Value Units Species
F 25.0 % Rattus norvegicus
T1/2 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.3981 nM 9.4 Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... 19191585

Literature References

PubMed DOI Target Context # Activities
19191585 10.1021/jm801528x P2X purinoceptor 7 1
19191585 10.1021/jm801528x Liver microsomes 1
19191585 10.1021/jm801528x Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine