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Compound Detail

CHEMBL3663230

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O=C1c2nnc(-c3cnccn3)n2CCN1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663230
Phase Preclinical
Structure Type MOL
InChI Key MBUOOJUHZJOSRC-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
3.06
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClF3N6O
MW 408.77
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 7.36
Ki 6 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 8.2 8.2 6.3 3
P2X purinoceptor 7
CHEMBL2496
 Ki 7.9 7.9 12.6 2
P2X purinoceptor 7
CHEMBL5183
 Ki 7.9 7.9 12.6 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.36 7.11 44.2 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.06 5.04 8670.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 5.03 5.03 9311.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 44.2 nM 7.36 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 44.2 nM 7.36 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 44.2 nM 7.36 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 440.0 nM 6.36 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 8670.0 nM 5.06 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 9311.1 nM 5.03 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 9311.0 nM 5.03 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 9311.0 nM 5.03 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Literature References

PubMed DOI Target Context # Activities
26707399 10.1016/j.bmcl.2015.12.052 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine