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Compound Detail

CHEMBL4864369

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COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864369
Phase Preclinical
Structure Type MOL
InChI Key RBTSCAZNUBZVQW-YURCPOFCSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.32
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O3S
MW 442.63
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

EC50 4 meas. best 8.07
Ki 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.07 8.045 8.4 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.01 6.01 977.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 8.45 nM 8.07 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 8.511 nM 8.07 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 9.49 nM 8.02 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 9.55 nM 8.02 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 977.2 nM 6.01 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 977.24 nM 6.01 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051

Literature References

PubMed DOI Target Context # Activities
34797051 10.1021/acs.jmedchem.1c01327 D(2) dopamine receptor 8

Data from ChEMBL 36 via Core Engine