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Compound Detail

CHEMBL4862890

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COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862890
Phase Preclinical
Structure Type MOL
InChI Key KXRNXSYVAAEIGF-XLIONFOSSA-N
6
Targets
24
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.23
ALogP
4
HBA
2
HBD
63.4
PSA (Ų)
0.49
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 C24H27FN2O3
MW 410.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.32

Activity Summary

EC50 12 meas. best 8.44
Ki 12 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.44 8.2033 3.6 6
D(3) dopamine receptor
CHEMBL234
 EC50 8.29 7.785 5.1 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.68 7.68 20.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.46 7.46 34.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.13 7.13 73.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.02 7.02 95.5 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.91 6.91 122.3 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.91 6.91 122.3 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.85 5.85 1411.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1077 hr Mus musculus
T1/2 0.4745 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 3.631 nM 8.44 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 3.63 nM 8.44 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 5.14 nM 8.29 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 5.129 nM 8.29 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 7.18 nM 8.14 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 7.244 nM 8.14 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 9.43 nM 8.03 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 9.333 nM 8.03 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 20.8 nM 7.68 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 20.89 nM 7.68 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
5-hydroxytryptamine receptor 1A Ki = 34.5 nM 7.46 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 1A Ki = 34.67 nM 7.46 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
D(3) dopamine receptor EC50 = 52.48 nM 7.28 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 52.91 nM 7.28 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor Ki = 73.6 nM 7.13 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
D(3) dopamine receptor Ki = 74.13 nM 7.13 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
5-hydroxytryptamine receptor 1A EC50 = 95.94 nM 7.02 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
5-hydroxytryptamine receptor 1A EC50 = 95.5 nM 7.02 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
5-hydroxytryptamine receptor 2C Ki = 122.3 nM 6.91 Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 2C Ki = 123.03 nM 6.91 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 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 ADMET 2
34797051 10.1021/acs.jmedchem.1c01327 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine