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Compound Detail

CHEMBL3901310

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CC1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3901310
Phase Preclinical
Structure Type MOL
InChI Key SAYIMIUULPUCOP-UHFFFAOYSA-N
3
Targets
22
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.8
MW (Da)
5.30
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClF3N3O
MW 419.83
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 12 meas. best 8.31
Ki 10 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.31 8.2417 4.9 6
P2X purinoceptor 7
CHEMBL4805
 Ki 7.07 7.07 85.1 5
P2X purinoceptor 7
CHEMBL2496
 Ki 6.87 6.87 134.9 3
Unchecked
CHEMBL612545
 Ki 6.87 6.87 135.0 2
P2X purinoceptor 7
CHEMBL2496
 IC50 6.12 5.96 766.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.9 nM 8.31 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.0 nM 8.3 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 6.1 nM 8.21 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 6.1 nM 8.21 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 6.1 nM 8.21 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 6.1 nM 8.21 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 85.1 nM 7.07 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 85.1 nM 7.07 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 85.1 nM 7.07 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 85.1 nM 7.07 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 85.1 nM 7.07 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 135.0 nM 6.87 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 135.0 nM 6.87 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 135.0 nM 6.87 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 135.0 nM 6.87 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 134.9 nM 6.87 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 766.0 nM 6.12 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 766.0 nM 6.12 Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 c... 27548392
P2X purinoceptor 7 IC50 = 1321.0 nM 5.88 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1321.0 nM 5.88 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -

Literature References

PubMed DOI Target Context # Activities
27548392 10.1021/acs.jmedchem.6b00989 P2X purinoceptor 7 2
27548392 10.1021/acs.jmedchem.6b00989 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine