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Compound Detail

CHEMBL3663294

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CC[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663294
Phase Preclinical
Structure Type MOL
InChI Key KWJJNISRUMDGSK-LBPRGKRZSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
3.84
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.62
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 -1.22

Activity Summary

IC50 8 meas. best 9.52
Ki 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.52 9.1675 0.3 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.89 8.6725 1.3 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.6 8.6 2.5 1
P2X purinoceptor 7
CHEMBL2496
 IC50 8.25 8.1633 5.6 3
P2X purinoceptor 7
CHEMBL5183
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.3 nM 9.52 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 0.9 nM 9.05 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 0.9 nM 9.05 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 0.9 nM 9.05 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 1.3 nM 8.89 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 10.3 nM 7.99 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -

Data from ChEMBL 36 via Core Engine