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Compound Detail

CHEMBL5086274

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O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086274
Phase Preclinical
Structure Type MOL
InChI Key FGPQIEDRTXLBES-OAHLLOKOSA-N
5
Targets
10
Activities
2
Assay Types
30
PK Parameters
19
Publications
0
Known Names

Molecular Properties

497.9
MW (Da)
4.08
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClF3N5O2S
MW 497.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.12

Activity Summary

IC50 7 meas. best 8.62
Ki 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.62 7.9 2.4 2
P2X purinoceptor 7
CHEMBL4805
 IC50 7.92 7.92 12.0 1
P2X purinoceptor 7
CHEMBL2496
 Ki 7.89 7.89 13.0 1
P2X purinoceptor 7
CHEMBL5183
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 7.58 7.5 26.0 2
THP-1
CHEMBL614245
 IC50 7.42 7.42 38.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 7.26 7.26 55.0 1
P2X purinoceptor 7
CHEMBL5183
 Ki 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3565.18 ng.hr.mL-1 Rattus norvegicus
AUC 104565.3 ng.hr.mL-1 Rattus norvegicus
AUC 65228.83 ng.hr.mL-1 Mus musculus
AUC 198674.07 ng.hr.mL-1 Mus musculus
CL 43.33 mL.min-1.kg-1 Homo sapiens
CL 85.0 mL.min-1.kg-1 Rattus norvegicus
CL 80.0 mL.min-1.kg-1 Rattus norvegicus
CL 14.17 mL.min-1.kg-1 Homo sapiens
CL 13.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 2700.0 nM Rattus norvegicus
Cmax 4640.0 nM Rattus norvegicus
Cmax 39600.0 nM Rattus norvegicus
Cmax 61640.0 nM Mus musculus
Cmax 140000.0 nM Mus musculus
F 100.0 % Rattus norvegicus
Fu 5.4 nM Rattus norvegicus
Fu 42.2 nM Rattus norvegicus
Fu 89.6 nM Rattus norvegicus
Fu 272.0 nM Rattus norvegicus
Fu 1120.0 nM Rattus norvegicus
Fu 6.4 nM Rattus norvegicus
Fu 30.4 nM Rattus norvegicus
Fu 94.2 nM Rattus norvegicus
Fu 436.0 nM Rattus norvegicus
Fu 743.0 nM Rattus norvegicus
Fu 5.2 nM Rattus norvegicus
Fu 33.0 nM Rattus norvegicus
Fu 106.0 nM Rattus norvegicus
Fu 283.0 nM Rattus norvegicus
Fu 705.0 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.4 nM 8.62 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 IC50 = 12.0 nM 7.92 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 Ki = 13.0 nM 7.89 Displacement of [3H]-A-804598 from rat P2X7 receptor expressed in HEK293 cell me... 33822617
P2X purinoceptor 7 IC50 = 22.0 nM 7.66 Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as... 33822617
Unchecked IC50 = 26.0 nM 7.58 Inhibition of BzATP-induced IL-1beta in mouse primary microglia cells primed wit... 33822617
THP-1 IC50 = 38.0 nM 7.42 Antiinflammatory activity against human THP-1 cells assessed as reduction in LPS... 33822617
Unchecked IC50 = 38.0 nM 7.42 Inhibition of BzATP-induced IL-1beta in rat primary microglia cells primed with ... 33822617
P2X purinoceptor 7 Ki = 55.0 nM 7.26 Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell ... 33822617
P2X purinoceptor 7 IC50 = 66.0 nM 7.18 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 Ki = 180.0 nM 6.75 Displacement of [3H]-A-804598 from mouse P2X7 receptor expressed in HEK293 cell ... 33822617

Literature References

PubMed DOI Target Context # Activities
33822617 10.1021/acs.jmedchem.0c02249 ADMET 54
33822617 10.1021/acs.jmedchem.0c02249 P2X purinoceptor 7 7
33822617 10.1021/acs.jmedchem.0c02249 Unchecked 7
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 3A4 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 1A2 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 2C9 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 2C19 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 2D6 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 2B6 2
33822617 10.1021/acs.jmedchem.0c02249 Cytochrome P450 2C8 2
33822617 10.1021/acs.jmedchem.0c02249 Rattus norvegicus 2
33822617 10.1021/acs.jmedchem.0c02249 Mus musculus 1
33822617 10.1021/acs.jmedchem.0c02249 Potassium voltage-gated channel subfamily KQT member 1 1
33822617 10.1021/acs.jmedchem.0c02249 Voltage-dependent L-type calcium channel subunit alpha-1C 1
33822617 10.1021/acs.jmedchem.0c02249 Sodium channel protein type 5 subunit alpha 1
33822617 10.1021/acs.jmedchem.0c02249 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33822617 10.1021/acs.jmedchem.0c02249 No relevant target 1
33822617 10.1021/acs.jmedchem.0c02249 Adenosine receptor A2a 1
33822617 10.1021/acs.jmedchem.0c02249 THP-1 1

Data from ChEMBL 36 via Core Engine