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Compound Detail

CHEMBL3895947

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C[C@@H]1c2ncn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895947
Phase Preclinical
Structure Type MOL
InChI Key PLIXFSPGDVKMDM-LLVKDONJSA-N
5
Targets
41
Activities
2
Assay Types
19
PK Parameters
13
Publications
0
Known Names

Molecular Properties

438.8
MW (Da)
4.84
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.54
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 C20H15ClF4N4O
MW 438.81
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 25 meas. best 8.4
Ki 16 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.4 8.0218 4.0 11
P2X purinoceptor 7
CHEMBL2496
 Ki 8.15 8.12 7.0 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.15 7.65 7.0 10
Unchecked
CHEMBL612545
 Ki 8.11 8.11 7.8 2
P2X purinoceptor 7
CHEMBL5183
 IC50 7.14 6.97 72.0 2
P2X purinoceptor 7
CHEMBL2496
 IC50 6.94 6.638 115.0 10
Cytochrome P450 3A4
CHEMBL340
 IC50 5.7 5.68 2000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.5 mL.min-1.kg-1 Canis lupus familiaris
CL 14.0 mL.min-1.kg-1 Macaca fascicularis
CL 35.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Canis lupus familiaris
CL 18.0 mL.min-1.kg-1 Macaca mulatta
Cmax 854.58 nM Rattus norvegicus
Cmax 2846.33 nM Canis lupus familiaris
Cmax 886.49 nM Macaca fascicularis
F 55.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 54.0 % Macaca fascicularis
T1/2 1.7 hr Rattus norvegicus
T1/2 11.9 hr Canis lupus familiaris
T1/2 4.2 hr Macaca fascicularis
Tmax 1.0 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris
Tmax 2.3 hr Macaca fascicularis
Tmax 24.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1... 27548392
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.0 nM 8.4 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 7.1 nM 8.15 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 7.1 nM 8.15 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 7.1 nM 8.15 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 7.1 nM 8.15 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 7.1 nM 8.15 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 7.0 nM 8.15 Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyra... 27548392
P2X purinoceptor 7 Ki = 7.0 nM 8.15 Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyra... 27548392
P2X purinoceptor 7 Ki = 7.8 nM 8.11 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 7.8 nM 8.11 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 7.8 nM 8.11 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 7.8 nM 8.11 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
Unchecked Ki = 7.8 nM 8.11 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 14.2 nM 7.85 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 22.3 nM 7.65 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Literature References

PubMed DOI Target Context # Activities
27548392 10.1021/acs.jmedchem.6b00989 ADMET 26
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 3A4 17
27548392 10.1021/acs.jmedchem.6b00989 Rattus norvegicus 12
27548392 10.1021/acs.jmedchem.6b00989 P2X purinoceptor 7 7
27548392 10.1021/acs.jmedchem.6b00989 NON-PROTEIN TARGET 7
27548392 10.1021/acs.jmedchem.6b00989 Molecular identity unknown 3
27548392 10.1021/acs.jmedchem.6b00989 No relevant target 2
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 1A2 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C8 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C9 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2C19 1
27548392 10.1021/acs.jmedchem.6b00989 Cytochrome P450 2D6 1
27548392 10.1021/acs.jmedchem.6b00989 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine