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Compound Detail

CHEMBL3663316

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C[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663316
Phase Preclinical
Structure Type MOL
InChI Key ITPQWLNFTIKNLD-JTQLQIEISA-N
3
Targets
17
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.8
MW (Da)
3.45
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.65
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 C18H14ClF3N6O
MW 422.80
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 9.4
Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 9.4 9.4 0.4 2
P2X purinoceptor 7
CHEMBL4805
 IC50 9.4 9.31 0.4 5
P2X purinoceptor 7
CHEMBL5183
 Ki 9.4 9.4 0.4 1
P2X purinoceptor 7
CHEMBL4805
 Ki 8.7 8.675 2.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 8.25 7.6575 5.6 4
P2X purinoceptor 7
CHEMBL5183
 IC50 7.44 7.44 36.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
F 80.0 % Rattus norvegicus
T1/2 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.4 nM 9.4 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 0.4 nM 9.4 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 0.4 nM 9.4 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 Ki = 0.4 nM 9.4 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 0.4 nM 9.4 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 0.4 nM 9.4 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 0.5 nM 9.3 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 0.9 nM 9.05 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 32.0 nM 7.5 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
P2X purinoceptor 7 IC50 = 36.1 nM 7.44 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 36.1 nM 7.44 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 36.1 nM 7.44 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -

Literature References

PubMed DOI Target Context # Activities
26707399 10.1016/j.bmcl.2015.12.052 Rattus norvegicus 5
26707399 10.1016/j.bmcl.2015.12.052 ADMET 3
26707399 10.1016/j.bmcl.2015.12.052 P2X purinoceptor 7 2
26707399 10.1016/j.bmcl.2015.12.052 Liver microsome 2
26707399 10.1016/j.bmcl.2015.12.052 Molecular identity unknown 2
26707399 10.1016/j.bmcl.2015.12.052 No relevant target 2
26707399 10.1016/j.bmcl.2015.12.052 Brain 1
26707399 10.1016/j.bmcl.2015.12.052 Plasma 1
26707399 10.1016/j.bmcl.2015.12.052 Unchecked 1

Data from ChEMBL 36 via Core Engine