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Compound Detail

CHEMBL3919664

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C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919664
Phase Preclinical
Structure Type MOL
InChI Key SCTJLRDEEBEWHL-VIFPVBQESA-N
4
Targets
23
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

424.3
MW (Da)
2.94
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.59
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 C18H13F5N6O
MW 424.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 13 meas. best 8.32
Ki 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.0 8.96 1.0 2
P2X purinoceptor 7
CHEMBL2496
 Ki 8.92 8.92 1.2 3
P2X purinoceptor 7
CHEMBL4805
 IC50 8.32 8.32 4.8 6
P2X purinoceptor 7
CHEMBL4805
 Ki 8.25 8.242 5.6 5
P2X purinoceptor 7
CHEMBL2496
 IC50 8.23 8.23 5.9 6
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3190.0 ng.hr.mL-1 Rattus norvegicus
AUC 3039.0 ng.hr.mL-1 Canis lupus familiaris
AUC 122.0 ng.hr.mL-1 Macaca fascicularis
AUC 108000.0 ng.hr.mL-1 Rattus norvegicus
AUC 78350.0 ng.hr.mL-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.8 mL.min-1.kg-1 Canis lupus familiaris
CL 26.0 mL.min-1.kg-1 Macaca fascicularis
Cmax 1274.95 nM Rattus norvegicus
Cmax 718.78 nM Canis lupus familiaris
Cmax 84.84 nM Macaca fascicularis
Cmax 21822.64 nM Rattus norvegicus
Cmax 12560.98 nM Canis lupus familiaris
F 90.0 % Rattus norvegicus
F 123.0 % Canis lupus familiaris
F 30.0 % Macaca fascicularis
T1/2 2.5 hr Rattus norvegicus
T1/2 8.8 hr Canis lupus familiaris
T1/2 0.9 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.0 nM 9.0 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 1.2 nM 8.92 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 1.2 nM 8.92 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 1.2 nM 8.92 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 1.2 nM 8.92 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed... 29211470
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 4.8 nM 8.32 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 5.6 nM 8.25 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 5.6 nM 8.25 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 5.6 nM 8.25 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 5.6 nM 8.25 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 5.9 nM 8.23 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 5.9 nM 8.23 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 5.9 nM 8.23 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.9 nM 8.23 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.9 nM 8.23 Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed a... 29211470

Literature References

PubMed DOI Target Context # Activities
29211470 10.1021/acs.jmedchem.7b01279 Rattus norvegicus 16
29211470 10.1021/acs.jmedchem.7b01279 Canis familiaris 11
29211470 10.1021/acs.jmedchem.7b01279 Cynomolgus monkey 6
29211470 10.1021/acs.jmedchem.7b01279 Plasma 5
29211470 10.1021/acs.jmedchem.7b01279 ADMET 4
29211470 10.1021/acs.jmedchem.7b01279 No relevant target 3
29211470 10.1021/acs.jmedchem.7b01279 Liver 3
29211470 10.1021/acs.jmedchem.7b01279 Brain 3
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 3A4 3
29211470 10.1021/acs.jmedchem.7b01279 P2X purinoceptor 7 2
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 1A2 2
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 2A6 1
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 2B6 1
29211470 10.1021/acs.jmedchem.7b01279 Nuclear receptor subfamily 1 group I member 2 1
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 1A1 1
29211470 10.1021/acs.jmedchem.7b01279 P2X purinoceptor 1 1
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 2E1 1
29211470 10.1021/acs.jmedchem.7b01279 Cytochrome P450 2C8 1
29211470 10.1021/acs.jmedchem.7b01279 P2X2/P2X3 heterotrimeric receptor 1
29211470 10.1021/acs.jmedchem.7b01279 P2X purinoceptor 4 1

Data from ChEMBL 36 via Core Engine