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Compound Detail

CHEMBL4074304

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C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074304
Phase Preclinical
Structure Type MOL
InChI Key DUWZDSOVDZWSMF-SNVBAGLBSA-N
5
Targets
26
Activities
2
Assay Types
6
PK Parameters
14
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 -1.75

Activity Summary

IC50 16 meas. best 8.46
Ki 10 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.46 5.8114 3.5 7
P2X purinoceptor 7
CHEMBL2496
 IC50 8.04 5.1943 9.1 7
P2X purinoceptor 7
CHEMBL2496
 Ki 5.65 5.65 2238.7 3
Unchecked
CHEMBL612545
 Ki 5.65 5.65 2239.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.64 5.64 2300.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.37 5.37 4300.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 4.88 4.88 13182.6 5

Pharmacokinetic Data

Parameter Value Units Species
CL 46.0 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Canis lupus familiaris
F 77.0 % Rattus norvegicus
F 65.0 % Canis lupus familiaris
T1/2 1.5 hr Rattus norvegicus
T1/2 2.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 3.467 nM 8.46 Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells as... 28493698
P2X purinoceptor 7 IC50 = 9.12 nM 8.04 Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells asse... 28493698
P2X purinoceptor 7 IC50 = 13.4 nM 7.87 Antagonist activity at recombinant human P2X7 receptor expressed in 1321N1 cells... 36893624
P2X purinoceptor 7 Ki = 2239.0 nM 5.65 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 2239.0 nM 5.65 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 2239.0 nM 5.65 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 2239.0 nM 5.65 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 2238.7 nM 5.65 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Cytochrome P450 3A4 IC50 = 2300.0 nM 5.64 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate afte... 28493698
Cytochrome P450 2C19 IC50 = 4300.0 nM 5.37 Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... 28493698
P2X purinoceptor 7 Ki = 13183.0 nM 4.88 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 13183.0 nM 4.88 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 13183.0 nM 4.88 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 13183.0 nM 4.88 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 13182.6 nM 4.88 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 13366.0 nM 4.87 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 13366.0 nM 4.87 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 13366.0 nM 4.87 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 13366.0 nM 4.87 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 13366.0 nM 4.87 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 7
28493698 10.1021/acs.jmedchem.7b00408 Canis familiaris 4
28493698 10.1021/acs.jmedchem.7b00408 Plasma 3
28493698 10.1021/acs.jmedchem.7b00408 No relevant target 2
28493698 10.1021/acs.jmedchem.7b00408 P2X purinoceptor 7 2
36893624 10.1016/j.ejmech.2023.115234 P2X purinoceptor 7 2
28493698 10.1021/acs.jmedchem.7b00408 Brain 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 1A2 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C19 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C8 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C9 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

Data from ChEMBL 36 via Core Engine