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Compound Detail

CHEMBL3901705

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C[C@@H]1c2ncn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3901705
Phase Preclinical
Structure Type MOL
InChI Key XWBAPCGFVQFCSO-SNVBAGLBSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

439.8
MW (Da)
4.23
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.56
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 C19H14ClF4N5O
MW 439.80
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.34

Activity Summary

IC50 14 meas. best 7.47
Ki 6 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.66 7.6517 22.0 6
P2X purinoceptor 7
CHEMBL4805
 IC50 7.47 7.335 34.0 6
P2X purinoceptor 7
CHEMBL5183
 IC50 7.42 7.42 38.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 6.62 6.5867 238.0 6
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 22.0 nM 7.66 Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyra... 27548392
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 22.4 nM 7.65 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 34.0 nM 7.47 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 34.4 nM 7.46 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 38.0 nM 7.42 Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 53.2 nM 7.27 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 53.2 nM 7.27 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 53.2 nM 7.27 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 53.2 nM 7.27 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 238.0 nM 6.62 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 238.0 nM 6.62 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 238.0 nM 6.62 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 238.2 nM 6.62 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 300.0 nM 6.52 Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 c... 27548392
P2X purinoceptor 7 IC50 = 301.0 nM 6.52 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
Cytochrome P450 2C19 IC50 = 7800.0 nM 5.11 Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... 27548392

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 2C19 1
27548392 10.1021/acs.jmedchem.6b00989 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine