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Compound Detail

CHEMBL3663305

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Cc1c(CN2C(=O)c3nnc(-c4cnccn4)n3C[C@@H]2C)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663305
Phase Preclinical
Structure Type MOL
InChI Key XCULOYOJSNYNKK-NSHDSACASA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.11
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 C19H17F3N6O
MW 402.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 8.8
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.8 8.7175 1.6 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.3 8.3 5.0 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.3 8.3 5.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 6.3 6.2 506.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 6.15 6.15 708.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.6 nM 8.8 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.6 nM 8.8 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1.6 nM 8.8 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 3.4 nM 8.47 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 5.0 nM 8.3 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 506.0 nM 6.3 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 707.9 nM 6.15 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 708.0 nM 6.15 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 708.0 nM 6.15 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