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Compound Detail

CHEMBL4473988

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CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473988
Phase Preclinical
Structure Type MOL
InChI Key GBCLVAWSOQENHD-HYXAFXHYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
2.02
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H32N2O5
MW 356.46
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.04

Activity Summary

EC50 1 meas. best 8.85
IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.85 8.85 1.4 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.33 4.33 46200.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 100.0 % Rattus norvegicus
T1/2 5.829 hr Homo sapiens
T1/2 9.6 hr Rattus norvegicus
Tmax 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1.41 nM 8.85 Negative chronotropic activity in Wistar rat neonatal cardiomyocytes assessed as... 31693857
Cytochrome P450 2C19 IC50 = 46200.0 nM 4.33 Inhibition of human CYP2C19 by fluorescence method 31693857

Literature References

PubMed DOI Target Context # Activities
31693857 10.1021/acs.jmedchem.9b00952 ADMET 10
31693857 10.1021/acs.jmedchem.9b00952 Unchecked 3
31693857 10.1021/acs.jmedchem.9b00952 No relevant target 3
31693857 10.1021/acs.jmedchem.9b00952 Bifunctional epoxide hydrolase 2 2
31693857 10.1021/acs.jmedchem.9b00952 Epoxide hydrolase 1/Bifunctional epoxide hydrolase 2 2
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 1A2 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2B6 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2C8 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2C9 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2C19 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2D6 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 3A4 1
31693857 10.1021/acs.jmedchem.9b00952 Cytochrome P450 2J2 1

Data from ChEMBL 36 via Core Engine