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Compound Detail

CHEMBL3663253

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C[C@H]1Cn2c(nnc2-c2cc[nH]n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663253
Phase Preclinical
Structure Type MOL
InChI Key YHTBIIJNIDNGQA-VIFPVBQESA-N
3
Targets
14
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

410.8
MW (Da)
3.38
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.72
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 C17H14ClF3N6O
MW 410.79
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 9.22
Ki 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.22 9.055 0.6 4
P2X purinoceptor 7
CHEMBL2496
 Ki 8.7 8.7 2.0 2
P2X purinoceptor 7
CHEMBL5183
 Ki 8.7 8.7 2.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 8.49 8.49 3.2 3
P2X purinoceptor 7
CHEMBL2496
 IC50 8.16 8.1567 6.9 3
P2X purinoceptor 7
CHEMBL5183
 IC50 8.16 8.16 6.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
F 81.0 % Rattus norvegicus
T1/2 3.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.6 nM 9.22 Antagonist activity at human P2X7 receptor expressed in 1321N1 cells assessed as... 26707399
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1.0 nM 9.0 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
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 = 2.0 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 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.2 nM 8.49 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 6.9 nM 8.16 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 6.9 nM 8.16 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 6.9 nM 8.16 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 7.1 nM 8.15 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 26707399

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