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Compound Detail

CHEMBL4068397

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C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068397
Phase Preclinical
Structure Type MOL
InChI Key JNGNNZPGWQOPGA-SNVBAGLBSA-N
3
Targets
26
Activities
2
Assay Types
12
PK Parameters
17
Publications
0
Known Names

Molecular Properties

422.8
MW (Da)
3.49
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
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 -1.63

Activity Summary

IC50 14 meas. best 8.7
Ki 12 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.7 8.6986 2.0 7
P2X purinoceptor 7
CHEMBL2496
 Ki 8.66 8.66 2.2 4
P2X purinoceptor 7
CHEMBL4805
 IC50 8.66 8.66 2.2 7
Unchecked
CHEMBL612545
 Ki 8.66 8.66 2.2 2
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.8983 12.6 6

Pharmacokinetic Data

Parameter Value Units Species
CL 66.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.4 mL.min-1.kg-1 Canis lupus familiaris
CL 32.0 mL.min-1.kg-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Macaca fascicularis
F 92.0 % Rattus norvegicus
F 70.0 % Canis lupus familiaris
F 61.0 % Mus musculus
F 5.0 % Macaca fascicularis
T1/2 0.5 hr Rattus norvegicus
T1/2 11.0 hr Canis lupus familiaris
T1/2 0.4 hr Mus musculus
T1/2 0.8 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 Antagonist activity at recombinant rat P2X7 receptor expressed in 1321N1 cells m... 36893624
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 2.0 nM 8.7 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2.042 nM 8.69 Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells asse... 28493698
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 2.2 nM 8.66 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 2.2 nM 8.66 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 2.188 nM 8.66 Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells asse... 28493698
P2X purinoceptor 7 Ki = 2.2 nM 8.66 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Antagonist activity at recombinant human P2X7 receptor expressed in 1321N1 cells... 36893624
P2X purinoceptor 7 IC50 = 2.188 nM 8.66 Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells as... 28493698
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -

Literature References

PubMed DOI Target Context # Activities
28493698 10.1021/acs.jmedchem.7b00408 Rattus norvegicus 14
28493698 10.1021/acs.jmedchem.7b00408 Cynomolgus monkey 4
28493698 10.1021/acs.jmedchem.7b00408 Mus musculus 4
28493698 10.1021/acs.jmedchem.7b00408 Canis familiaris 4
28493698 10.1021/acs.jmedchem.7b00408 P2X purinoceptor 7 4
28493698 10.1021/acs.jmedchem.7b00408 Plasma 4
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C9 2
36893624 10.1016/j.ejmech.2023.115234 P2X purinoceptor 7 2
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C19 2
28493698 10.1021/acs.jmedchem.7b00408 No relevant target 2
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C8 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2D6 1
28493698 10.1021/acs.jmedchem.7b00408 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 3A4 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 1A2 1
28493698 10.1021/acs.jmedchem.7b00408 ADMET 1
28493698 10.1021/acs.jmedchem.7b00408 Brain 1

Data from ChEMBL 36 via Core Engine