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Compound Detail

CHEMBL3924464

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O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cnccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924464
Phase Preclinical
Structure Type MOL
InChI Key XTUDFOWLPCNSOG-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
2.93
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.65
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 C17H12ClF3N6O
MW 408.77
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.04

Activity Summary

IC50 10 meas. best 8.57
Ki 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.57 8.546 2.7 5
Unchecked
CHEMBL612545
 Ki 8.17 7.98 6.8 2
P2X purinoceptor 7
CHEMBL2496
 Ki 7.79 7.79 16.2 3
P2X purinoceptor 7
CHEMBL4805
 Ki 7.63 7.63 23.4 5
P2X purinoceptor 7
CHEMBL2496
 IC50 5.83 5.784 1492.8 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.7 nM 8.57 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
Unchecked Ki = 6.8 nM 8.17 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 16.2 nM 7.79 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 16.2 nM 7.79 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 16.2 nM 7.79 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 16.2 nM 7.79 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 23.4 nM 7.63 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 23.4 nM 7.63 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 23.4 nM 7.63 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 23.4 nM 7.63 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 23.4 nM 7.63 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1493.0 nM 5.83 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1493.0 nM 5.83 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 1493.0 nM 5.83 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1492.8 nM 5.83 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2512.0 nM 5.6 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine