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Compound Detail

CHEMBL3954936

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COCCn1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954936
Phase Preclinical
Structure Type MOL
InChI Key HGOOVLQOMVYCIQ-LBPRGKRZSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
3.54
ALogP
7
HBA
0
HBD
78.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClF3N6O2
MW 468.87
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

IC50 10 meas. best 8.42
Ki 10 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.66 8.66 2.2 3
Unchecked
CHEMBL612545
 Ki 8.66 8.66 2.2 2
P2X purinoceptor 7
CHEMBL2496
 IC50 8.42 8.42 3.8 5
P2X purinoceptor 7
CHEMBL4805
 IC50 7.9 7.9 12.7 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.7 7.7 20.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 2.2 nM 8.66 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 2.2 nM 8.66 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 3.8 nM 8.42 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.8 nM 8.42 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 3.8 nM 8.42 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 3.8 nM 8.42 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.8 nM 8.42 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 12.7 nM 7.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.7 nM 7.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.7 nM 7.9 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 12.7 nM 7.9 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 12.7 nM 7.9 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine