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Compound Detail

CHEMBL4097557

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C1CCC(C(CC2CCCCN2)C2CCOCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097557
Phase Preclinical
Structure Type MOL
InChI Key OHDUXXMFTDYBHG-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.5
MW (Da)
4.14
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H33NO
MW 279.47
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.23

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.4 hr Homo sapiens
T1/2 0.5167 hr Rattus norvegicus
T1/2 0.1167 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
28277663 10.1021/acs.jmedchem.6b01592 Liver 2
28277663 10.1021/acs.jmedchem.6b01592 Cytochrome P450 2D6 1
28277663 10.1021/acs.jmedchem.6b01592 Carnitine O-palmitoyltransferase 1, muscle isoform 1
28277663 10.1021/acs.jmedchem.6b01592 No relevant target 1

Data from ChEMBL 36 via Core Engine