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Compound Detail

CHEMBL3663242

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C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663242
Phase Preclinical
Structure Type MOL
InChI Key FMFQOPWVQJKIAD-JTQLQIEISA-N
3
Targets
12
Activities
2
Assay Types
3
PK Parameters
11
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 -1.25

Activity Summary

IC50 8 meas. best 9.15
Ki 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.15 9.15 0.7 3
P2X purinoceptor 7
CHEMBL2496
 Ki 8.96 8.96 1.1 2
P2X purinoceptor 7
CHEMBL4805
 Ki 8.8 8.8 1.6 2
P2X purinoceptor 7
CHEMBL2496
 IC50 7.55 7.2575 28.0 4
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.14 5.14 7200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
F 125.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 Ki = 1.1 nM 8.96 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 1.1 nM 8.96 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 1.6 nM 8.8 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 1.6 nM 8.8 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 28.0 nM 7.55 Displacement of [3H]JNJ-54232334 from P2X7 receptor in rat hippocampal membranes 26707399
P2X purinoceptor 7 IC50 = 64.6 nM 7.19 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 64.6 nM 7.19 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 79.0 nM 7.1 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399
Cytochrome P450 2C19 IC50 = 7200.0 nM 5.14 Inhibition of CYP2C19 (unknown origin) 26707399

Literature References

PubMed DOI Target Context # Activities
26707399 10.1016/j.bmcl.2015.12.052 Rattus norvegicus 10
26707399 10.1016/j.bmcl.2015.12.052 ADMET 5
26707399 10.1016/j.bmcl.2015.12.052 P2X purinoceptor 7 3
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 2
26707399 10.1016/j.bmcl.2015.12.052 Plasma 2
26707399 10.1016/j.bmcl.2015.12.052 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26707399 10.1016/j.bmcl.2015.12.052 Cytochrome P450 2C19 1
26707399 10.1016/j.bmcl.2015.12.052 Unchecked 1

Data from ChEMBL 36 via Core Engine