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Compound Detail

CHEMBL3674083

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Cc1nc2c(c(-c3ccn[nH]3)n1)CC(C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674083
Phase Preclinical
Structure Type MOL
InChI Key CZKWYOUDWZFCQV-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.8
MW (Da)
4.57
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.58
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 C20H16ClF4N5O
MW 453.83
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 7.88
Ki 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.88 7.88 13.3 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.79 7.79 16.4 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.1 7.1 79.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 13.3 nM 7.88 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 13.3 nM 7.88 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 13.3 nM 7.88 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 13.3 nM 7.88 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 16.4 nM 7.79 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 16.4 nM 7.79 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 16.4 nM 7.79 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 16.4 nM 7.79 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Data from ChEMBL 36 via Core Engine