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Compound Detail

CHEMBL3919300

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O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncn2-c2ccc(F)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919300
Phase Preclinical
Structure Type MOL
InChI Key YWVQILGNCOWLGD-UHFFFAOYSA-N
2
Targets
17
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.8
MW (Da)
4.28
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.58
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 C19H13ClF4N4O
MW 424.79
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.94

Activity Summary

IC50 12 meas. best 7.55
Ki 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.8 7.8 15.8 5
P2X purinoceptor 7
CHEMBL4805
 IC50 7.55 7.45 28.0 6
P2X purinoceptor 7
CHEMBL2496
 IC50 5.61 5.6033 2476.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 15.8 nM 7.8 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 28.1 nM 7.55 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 28.0 nM 7.55 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 39.8 nM 7.4 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 39.8 nM 7.4 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 39.8 nM 7.4 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 39.8 nM 7.4 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2476.0 nM 5.61 Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 c... 27548392
P2X purinoceptor 7 IC50 = 2476.0 nM 5.61 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2488.9 nM 5.6 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2489.0 nM 5.6 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2489.0 nM 5.6 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2489.0 nM 5.6 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 3
27548392 10.1021/acs.jmedchem.6b00989 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine