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Compound Detail

CHEMBL4875081

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

Basic Information

ChEMBL ID CHEMBL4875081
Phase Preclinical
Structure Type MOL
InChI Key SREQHVVABVWCKT-APWZRJJASA-N
6
Targets
24
Activities
2
Assay Types
2
PK Parameters
9
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 12 meas. best 8.69
Ki 12 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.69 8.4133 2.0 6
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.89 12.8 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.89 7.39 12.9 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.48 7.48 32.8 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.47 7.47 33.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.23 7.23 58.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.22 6.22 602.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.22 6.22 602.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.94 5.94 1148.2 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3055 hr Mus musculus
T1/2 1.143 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 2.042 nM 8.69 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 2.03 nM 8.69 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 3.41 nM 8.47 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 3.388 nM 8.47 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 8.3 nM 8.08 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 8.318 nM 8.08 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 12.8 nM 7.89 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 12.88 nM 7.89 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(3) dopamine receptor EC50 = 12.88 nM 7.89 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 12.89 nM 7.89 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
5-hydroxytryptamine receptor 1A Ki = 32.8 nM 7.48 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 1A Ki = 33.11 nM 7.48 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
D(3) dopamine receptor Ki = 33.9 nM 7.47 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
D(3) dopamine receptor Ki = 33.88 nM 7.47 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
5-hydroxytryptamine receptor 1A EC50 = 58.75 nM 7.23 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
5-hydroxytryptamine receptor 1A EC50 = 58.88 nM 7.23 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
D(3) dopamine receptor EC50 = 129.3 nM 6.89 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 128.82 nM 6.89 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
5-hydroxytryptamine receptor 2C Ki = 604.0 nM 6.22 Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 2C Ki = 602.56 nM 6.22 Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK29... 34797051

Literature References

PubMed DOI Target Context # Activities
34797051 10.1021/acs.jmedchem.1c01327 D(2) dopamine receptor 11
34797051 10.1021/acs.jmedchem.1c01327 D(3) dopamine receptor 8
34797051 10.1021/acs.jmedchem.1c01327 ADMET 8
34797051 10.1021/acs.jmedchem.1c01327 5-hydroxytryptamine receptor 1A 5
34797051 10.1021/acs.jmedchem.1c01327 5-hydroxytryptamine receptor 2A 2
34797051 10.1021/acs.jmedchem.1c01327 5-hydroxytryptamine receptor 2C 2
34797051 10.1021/acs.jmedchem.1c01327 D(4) dopamine receptor 2
34797051 10.1021/acs.jmedchem.1c01327 D(1A) dopamine receptor 1
34797051 10.1021/acs.jmedchem.1c01327 Mus musculus 1

Data from ChEMBL 36 via Core Engine