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Compound Detail

CHEMBL3904992

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C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904992
Phase Preclinical
Structure Type MOL
InChI Key HSWKCWMWNVSZGG-VIFPVBQESA-N
4
Targets
23
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.8
MW (Da)
3.46
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.57
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 C18H13ClF4N6O
MW 440.79
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

IC50 13 meas. best 8.77
Ki 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.77 8.7617 1.7 6
P2X purinoceptor 7
CHEMBL2496
 Ki 8.6 8.6 2.5 3
Unchecked
CHEMBL612545
 Ki 8.6 8.6 2.5 2
P2X purinoceptor 7
CHEMBL2496
 IC50 8.43 8.4233 3.7 6
P2X purinoceptor 7
CHEMBL4805
 Ki 8.0 8.0 10.0 5
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 1.9 nM 8.72 Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed... 29211470
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 2.5 nM 8.6 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 2.5 nM 8.6 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 3.7 nM 8.43 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 3.7 nM 8.43 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 3.7 nM 8.43 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.7 nM 8.43 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.7 nM 8.43 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 4.1 nM 8.39 Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed a... 29211470
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -

Literature References

PubMed DOI Target Context # Activities
29211470 10.1021/acs.jmedchem.7b01279 No relevant target 2
29211470 10.1021/acs.jmedchem.7b01279 P2X purinoceptor 7 2
29211470 10.1021/acs.jmedchem.7b01279 Liver 2
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine