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Compound Detail

CHEMBL171440

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CCCN(CCCC#N)C1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171440
Phase Preclinical
Structure Type MOL
InChI Key FOHUHYKENVAVAP-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
3.27
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.81
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 C17H24N2O
MW 272.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.50

Activity Summary

IC50 6 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.46 6.5317 35.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.0 nM 7.46 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 37.0 nM 7.43 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 370.0 nM 6.43 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381
Unchecked IC50 = 490.0 nM 6.31 Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f... 3712381
Unchecked IC50 = 790.0 nM 6.1 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381
Unchecked IC50 = 3500.0 nM 5.46 Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido... 3712381

Literature References

PubMed DOI Target Context # Activities
3712381 10.1021/jm00156a007 Dopamine receptor 7
3712381 10.1021/jm00156a007 Unchecked 6

Data from ChEMBL 36 via Core Engine