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Compound Detail

CHEMBL3663291

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O=C1c2nnc(-c3cc[nH]n3)n2CC(C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663291
Phase Preclinical
Structure Type MOL
InChI Key CAEYVXRIRFNMEC-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
3.78
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.67
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 C19H16ClF3N6O
MW 436.83
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 8.96
Ki 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.96 8.96 1.1 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.4 8.4 4.0 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.4 8.4 4.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 7.93 7.93 11.8 2
P2X purinoceptor 7
CHEMBL5183
 IC50 7.93 7.93 11.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.1 nM 8.96 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.1 nM 8.96 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1.1 nM 8.96 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 4.0 nM 8.4 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 11.8 nM 7.93 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 11.8 nM 7.93 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 11.8 nM 7.93 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine