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Compound Detail

CHEMBL4852835

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

Basic Information

ChEMBL ID CHEMBL4852835
Phase Preclinical
Structure Type MOL
InChI Key GZSCSKUGXORHGO-QFBILLFUSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.84
ALogP
4
HBA
2
HBD
63.4
PSA (Ų)
0.54
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 C23H25FN2O3
MW 396.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.35

Activity Summary

EC50 5 meas. best 8.8
Ki 3 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.8 7.776 1.6 5
D(2) dopamine receptor
CHEMBL217
 Ki 8.18 7.02 6.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 1.6 nM 8.8 Partial agonist activity at D2R (unknown origin) expressed in HEK293 cells 38360418
D(2) dopamine receptor Ki = 6.58 nM 8.18 Binding affinity to human D2R assessed as inhibition constant 38360418
D(2) dopamine receptor EC50 = 14.7 nM 7.83 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 14.79 nM 7.83 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 62.0 nM 7.21 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 61.66 nM 7.21 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 362.5 nM 6.44 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 363.08 nM 6.44 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