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Compound Detail

CHEMBL3741992

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Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741992
Phase Preclinical
Structure Type MOL
InChI Key GGNOURYPUNZEOQ-HNNXBMFYSA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
3.28
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClFN2O4
MW 418.85
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.64 7.43 23.0 2
Cynomolgus monkey
CHEMBL613847
 IC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 787.87 nM Rattus norvegicus
F 74.0 % Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 23.0 nM 7.64 Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 ce... 26460788
P2X purinoceptor 7 IC50 = 60.0 nM 7.22 Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-... 26460788
Cynomolgus monkey IC50 = 300.0 nM 6.52 Ex-vivo inhibition of LPS-induced IL-1beta production in cynomolgus monkey whole... 26460788

Literature References

PubMed DOI Target Context # Activities
26460788 10.1021/acs.jmedchem.5b00365 Unchecked 10
26460788 10.1021/acs.jmedchem.5b00365 Rattus norvegicus 6
26460788 10.1021/acs.jmedchem.5b00365 Plasma 4
26460788 10.1021/acs.jmedchem.5b00365 ADMET 3
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 7 3
26460788 10.1021/acs.jmedchem.5b00365 Liver microsome 3
26460788 10.1021/acs.jmedchem.5b00365 Prostacyclin receptor 2
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 1 1
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 2 1
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 3 1
26460788 10.1021/acs.jmedchem.5b00365 P2X2/P2X3 heterotrimeric receptor 1
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 4 1
26460788 10.1021/acs.jmedchem.5b00365 P2X purinoceptor 5 1
26460788 10.1021/acs.jmedchem.5b00365 Adenosine receptor A1 1
26460788 10.1021/acs.jmedchem.5b00365 Adenosine receptor A2a 1
26460788 10.1021/acs.jmedchem.5b00365 Transmembrane domain-containing protein TMIGD3 1
26460788 10.1021/acs.jmedchem.5b00365 Adrenergic receptor alpha-1 1
26460788 10.1021/acs.jmedchem.5b00365 Adrenergic receptor alpha-2 1
26460788 10.1021/acs.jmedchem.5b00365 Beta-1 adrenergic receptor 1
26460788 10.1021/acs.jmedchem.5b00365 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine