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Compound Detail

CHEMBL4786038

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Cc1nc(-c2cccc(C#N)c2)n(OCc2ccc(C#N)cc2)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786038
Phase Preclinical
Structure Type MOL
InChI Key JLOKENLSGFWDSP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
12
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.93
ALogP
6
HBA
1
HBD
111.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N4O3
MW 358.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.59 5.59 2590.0 1
Plasma
CHEMBL613450
 IC50 5.41 5.41 3875.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 808.86 ng.hr.mL-1 Rattus norvegicus
AUC 3500.34 ng.hr.mL-1 Rattus norvegicus
CL 50.5 mL.min-1.kg-1 Rattus norvegicus
CL 260.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 597.44 nM Rattus norvegicus
Cmax 31309.3 nM Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 13.13 hr Rattus norvegicus
T1/2 4.89 hr Rattus norvegicus
Tmax 0.167 hr Rattus norvegicus
Tmax 0.14 hr Rattus norvegicus
Vd 239.6 L.kg-1 Rattus norvegicus
Vd 21.29 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2590.0 nM 5.59 Antagonist activity at P2Y1 in rabbit platelet-rich plasma assessed as inhibitio... 33307675
Plasma IC50 = 3875.0 nM 5.41 Antiplatelet activity in rabbit platelet-rich plasma assessed as inhibition of A... 33307675

Literature References

PubMed DOI Target Context # Activities
33307675 10.1021/acs.jmedchem.0c01524 ADMET 16
33307675 10.1021/acs.jmedchem.0c01524 Unchecked 3
33307675 10.1021/acs.jmedchem.0c01524 P2Y purinoceptor 12 3
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 3A4 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 2E1 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 2D6 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 2C19 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 2C9 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 2A6 2
33307675 10.1021/acs.jmedchem.0c01524 Cytochrome P450 1A2 2
33307675 10.1021/acs.jmedchem.0c01524 Plasma 1
33307675 10.1021/acs.jmedchem.0c01524 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine