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Compound Detail

CHEMBL4863832

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

Basic Information

ChEMBL ID CHEMBL4863832
Phase Preclinical
Structure Type MOL
InChI Key GZSCSKUGXORHGO-APWZRJJASA-N
6
Targets
24
Activities
2
Assay Types
2
PK Parameters
9
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 12 meas. best 8.8
Ki 12 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.8 8.505 1.6 6
D(2) dopamine receptor
CHEMBL217
 Ki 8.18 8.18 6.6 2
D(3) dopamine receptor
CHEMBL234
 EC50 8.01 7.47 9.8 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.72 7.72 19.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.65 7.65 22.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.28 7.28 52.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.52 6.52 302.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.52 6.52 302.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.28 6.28 519.6 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.172 hr Mus musculus
T1/2 1.02 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 1.585 nM 8.8 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 1.6 nM 8.8 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 4.074 nM 8.39 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 4.12 nM 8.38 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 4.66 nM 8.33 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 4.677 nM 8.33 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 6.58 nM 8.18 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 6.607 nM 8.18 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(3) dopamine receptor EC50 = 9.772 nM 8.01 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 9.84 nM 8.01 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
5-hydroxytryptamine receptor 1A Ki = 19.0 nM 7.72 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 1A Ki = 19.05 nM 7.72 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
D(3) dopamine receptor Ki = 22.6 nM 7.65 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
D(3) dopamine receptor Ki = 22.39 nM 7.65 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
5-hydroxytryptamine receptor 1A EC50 = 51.96 nM 7.28 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
5-hydroxytryptamine receptor 1A EC50 = 52.48 nM 7.28 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
D(3) dopamine receptor EC50 = 117.6 nM 6.93 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 117.49 nM 6.93 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
5-hydroxytryptamine receptor 2C Ki = 304.6 nM 6.52 Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 2C Ki = 302.0 nM 6.52 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