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Compound Detail

CHEMBL3904907

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C[C@@H]1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904907
Phase Preclinical
Structure Type MOL
InChI Key SNHBVDDINCFQMQ-GFCCVEGCSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

437.8
MW (Da)
5.44
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.50
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 C21H16ClF4N3O
MW 437.82
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 13 meas. best 7.35
Ki 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.4 7.4 39.8 6
P2X purinoceptor 7
CHEMBL5183
 IC50 7.35 7.35 45.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.22 7.205 60.3 6
P2X purinoceptor 7
CHEMBL2496
 IC50 6.52 6.3933 303.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 39.8 nM 7.4 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 39.8 nM 7.4 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
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 Ki = 39.8 nM 7.4 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 40.0 nM 7.4 Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyra... 27548392
P2X purinoceptor 7 IC50 = 45.0 nM 7.35 Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 60.3 nM 7.22 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 60.3 nM 7.22 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 60.3 nM 7.22 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 60.3 nM 7.22 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 66.5 nM 7.18 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 67.0 nM 7.17 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 303.0 nM 6.52 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 303.0 nM 6.52 Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 c... 27548392
P2X purinoceptor 7 IC50 = 472.1 nM 6.33 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 472.0 nM 6.33 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 472.0 nM 6.33 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 472.0 nM 6.33 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

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