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Compound Detail

CHEMBL3663251

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C[C@H]1Cn2c(nnc2-c2cn[nH]c2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663251
Phase Preclinical
Structure Type MOL
InChI Key MVWXAUHJMUOLNW-VIFPVBQESA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.8
MW (Da)
3.38
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClF3N6O
MW 410.79
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 7.01
Ki 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.6 7.6 25.1 3
P2X purinoceptor 7
CHEMBL5183
 Ki 7.6 7.6 25.1 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.01 7.01 96.6 3
P2X purinoceptor 7
CHEMBL2496
 IC50 5.5 5.5 3147.7 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.5 5.5 3148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 96.6 nM 7.01 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 3147.7 nM 5.5 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 3148.0 nM 5.5 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 3148.0 nM 5.5 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine