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Compound Detail

CHEMBL173926

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CCCN(CCCC(=O)OC)C1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173926
Phase Preclinical
Structure Type MOL
InChI Key BONHKBRAWMCTSP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.91
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27NO3
MW 305.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.85 6.445 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 140.0 nM 6.85 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 910.0 nM 6.04 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381

Literature References

PubMed DOI Target Context # Activities
3712381 10.1021/jm00156a007 Unchecked 2
3712381 10.1021/jm00156a007 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine