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Compound Detail

CHEMBL3955145

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C[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3955145
Phase Preclinical
Structure Type MOL
InChI Key OGZKVSNRBCPRRL-GFCCVEGCSA-N
4
Targets
27
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.8
MW (Da)
4.70
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.60
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 C20H16ClF3N4O
MW 420.82
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

IC50 17 meas. best 7.82
Ki 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.85 7.85 14.1 2
P2X purinoceptor 7
CHEMBL4805
 IC50 7.82 7.685 15.0 8
P2X purinoceptor 7
CHEMBL5183
 IC50 7.7 7.7 20.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 7.5 7.475 31.6 8
P2X purinoceptor 7
CHEMBL2496
 IC50 7.05 6.9313 88.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 14.1 nM 7.85 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 14.1 nM 7.85 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 15.0 nM 7.82 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 20.0 nM 7.7 Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 32.0 nM 7.5 Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyra... 27548392
P2X purinoceptor 7 Ki = 39.8 nM 7.4 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 39.8 nM 7.4 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 48.8 nM 7.31 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 55.7 nM 7.25 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 88.3 nM 7.05 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Literature References

PubMed DOI Target Context # Activities
27548392 10.1021/acs.jmedchem.6b00989 P2X purinoceptor 7 4
27548392 10.1021/acs.jmedchem.6b00989 NON-PROTEIN TARGET 2
27548392 10.1021/acs.jmedchem.6b00989 Molecular identity unknown 2
27548392 10.1021/acs.jmedchem.6b00989 No relevant target 2
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 1A2 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C8 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C9 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C19 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2D6 1
27548392 10.1021/acs.jmedchem.6b00989 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine