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Compound Detail

CHEMBL3898553

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CC1c2ncn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3898553
Phase Preclinical
Structure Type MOL
InChI Key MGIXWTWNCJHXKS-UHFFFAOYSA-N
2
Targets
17
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
4.09
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.62
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 C19H15ClF3N5O
MW 421.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 12 meas. best 7.9
Ki 5 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.9 7.7683 12.6 6
P2X purinoceptor 7
CHEMBL4805
 Ki 7.1 7.1 79.4 5
P2X purinoceptor 7
CHEMBL2496
 IC50 6.9 6.735 125.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 12.6 nM 7.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.6 nM 7.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 12.6 nM 7.9 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 12.6 nM 7.9 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 12.6 nM 7.9 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 77.0 nM 7.11 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 126.0 nM 6.9 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 126.0 nM 6.9 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 126.0 nM 6.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 126.0 nM 6.9 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 125.9 nM 6.9 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 1225.0 nM 5.91 Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 c... 27548392

Literature References

PubMed DOI Target Context # Activities
27548392 10.1021/acs.jmedchem.6b00989 P2X purinoceptor 7 2
27548392 10.1021/acs.jmedchem.6b00989 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine