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Compound Detail

CHEMBL3961280

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CC1c2nnn(-c3ncccn3)c2CCN1C(=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3961280
Phase Preclinical
Structure Type MOL
InChI Key QCYUCLKQXJJFRJ-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.2
MW (Da)
3.12
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.67
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 C17H14Cl2N6O
MW 389.25
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 8.33
Ki 4 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.33 8.33 4.7 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.2 8.2 6.3 4
P2X purinoceptor 7
CHEMBL2496
 IC50 6.72 6.72 192.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 192.3 nM 6.72 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 192.0 nM 6.72 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 192.0 nM 6.72 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 192.0 nM 6.72 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine