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Compound Detail

CHEMBL3674082

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CC1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674082
Phase Preclinical
Structure Type MOL
InChI Key FMMOCQICRNBZOB-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
3.71
ALogP
5
HBA
2
HBD
100.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
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 -1.19

Activity Summary

IC50 8 meas. best 8.6
Ki 4 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.6 8.6 2.5 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.65 7.65 22.4 4
P2X purinoceptor 7
CHEMBL4805
 IC50 6.5 6.5 316.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2.5 nM 8.6 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 316.2 nM 6.5 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 316.0 nM 6.5 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 316.0 nM 6.5 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 316.0 nM 6.5 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine