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Compound Detail

CHEMBL4867794

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COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867794
Phase Preclinical
Structure Type MOL
InChI Key SREQHVVABVWCKT-QFBILLFUSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
4.35
ALogP
4
HBA
2
HBD
63.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2O3
MW 412.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

EC50 5 meas. best 8.69
Ki 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.69 7.282 2.0 5
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 6.9633 12.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 2.03 nM 8.69 Partial agonist activity at D2R (unknown origin) expressed in HEK293 cells 38360418
D(2) dopamine receptor Ki = 12.8 nM 7.89 Binding affinity to human D2R assessed as inhibition constant 38360418
D(2) dopamine receptor EC50 = 70.1 nM 7.15 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 70.79 nM 7.15 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 197.2 nM 6.71 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 194.98 nM 6.71 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 317.0 nM 6.5 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 316.23 nM 6.5 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
38360418 10.1016/j.bmcl.2024.129654 D(2) dopamine receptor 3

Data from ChEMBL 36 via Core Engine