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Compound Detail

CHEMBL4079239

JNJ-54175446
🧪 Phase II
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🧪 Phase II
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079239
Name JNJ-54175446
Phase Phase II
Structure Type MOL
InChI Key CWFVVQFVGMFTBD-SECBINFHSA-N

Known Names

Jnj-54175446
6
Targets
33
Activities
2
Assay Types
9
PK Parameters
20
Publications
1
Known Names
1
Indications
1
Mechanisms

Molecular Properties

440.8
MW (Da)
3.63
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H13ClF4N6O
MW 440.79
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.58

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
P2X purinoceptor 7 antagonist ANTAGONIST P2X purinoceptor 7 ✓ ✓

Indications

Depressive Disorder, Major

Activity Summary

IC50 21 meas. best 8.81
Ki 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.81 7.9229 1.5 7
P2X purinoceptor 7
CHEMBL4805
 IC50 8.52 8.3575 3.0 8
P2X purinoceptor 7
CHEMBL2496
 Ki 8.3 8.27 5.0 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.3 8.075 5.0 6
Unchecked
CHEMBL612545
 Ki 8.26 8.26 5.5 2
P2X purinoceptor
CHEMBL4105925
 IC50 8.1 8.1 7.9 1
Unchecked
CHEMBL612545
 IC50 7.9 7.35 12.6 2
P2X purinoceptor 7
CHEMBL5183
 IC50 7.8 7.65 15.8 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.02 5.02 9600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.9 mL.min-1.kg-1 Rattus norvegicus
CL 0.9 mL.min-1.kg-1 Canis lupus familiaris
CL 4.4 mL.min-1.kg-1 Macaca fascicularis
F 96.0 % Rattus norvegicus
F 164.0 % Canis lupus familiaris
F 157.0 % Macaca fascicularis
T1/2 8.6 hr Rattus norvegicus
T1/2 32.0 hr Canis lupus familiaris
T1/2 6.9 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.549 nM 8.81 Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells asse... 28493698
P2X purinoceptor 7 IC50 = 3.0 nM 8.52 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 3.0 nM 8.52 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.0 nM 8.52 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.0 nM 8.52 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 3.0 nM 8.52 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
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 Ki = 5.012 nM 8.3 Displacement of [3H]-A-804598 from recombinant rat P2X7 expressed in human 1321N... 28493698
P2X purinoceptor 7 Ki = 5.012 nM 8.3 Displacement of [3H]-A-804598 from recombinant human P2X7 expressed in human 132... 28493698
P2X purinoceptor 7 Ki = 5.5 nM 8.26 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 5.5 nM 8.26 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 5.5 nM 8.26 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 5.5 nM 8.26 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 5.5 nM 8.26 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 7.943 nM 8.1 Antagonist activity at P2X7 in human whole blood assessed as inhibition of BzATP... 28493698
P2X purinoceptor IC50 = 7.943 nM 8.1 Antagonist activity at macaque P2X7 assessed as inhibition of BzATP-induced calc... 28493698
P2X purinoceptor 7 Ki = 9.4 nM 8.03 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 9.4 nM 8.03 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 9.4 nM 8.03 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 9.4 nM 8.03 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -

Literature References

PubMed DOI Target Context # Activities
28493698 10.1021/acs.jmedchem.7b00408 Rattus norvegicus 11
28493698 10.1021/acs.jmedchem.7b00408 P2X purinoceptor 7 11
28493698 10.1021/acs.jmedchem.7b00408 Canis familiaris 10
28493698 10.1021/acs.jmedchem.7b00408 Liver 4
28493698 10.1021/acs.jmedchem.7b00408 Cynomolgus monkey 4
28493698 10.1021/acs.jmedchem.7b00408 ADMET 4
28493698 10.1021/acs.jmedchem.7b00408 Brain 3
28493698 10.1021/acs.jmedchem.7b00408 Plasma 3
28493698 10.1021/acs.jmedchem.7b00408 No relevant target 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
28493698 10.1021/acs.jmedchem.7b00408 Unchecked 2
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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2C19 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 1A2 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 2D6 1
28493698 10.1021/acs.jmedchem.7b00408 Cytochrome P450 3A4 1
28493698 10.1021/acs.jmedchem.7b00408 Hepatocyte 1
28493698 10.1021/acs.jmedchem.7b00408 P2X purinoceptor 1 1

Data from ChEMBL 36 via Core Engine