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Compound Detail

CHEMBL4862770

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COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862770
Phase Preclinical
Structure Type MOL
InChI Key AODRELZHCYHJFT-XLIONFOSSA-N
6
Targets
24
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.0
MW (Da)
4.79
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.53
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 C24H29ClN2O3
MW 428.96
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.14

Activity Summary

EC50 12 meas. best 8.6
Ki 12 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.6 8.28 2.5 6
D(2) dopamine receptor
CHEMBL217
 Ki 7.94 7.94 11.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.52 7.52 30.2 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.43 7.22 37.1 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.43 7.425 37.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.34 7.34 45.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.43 6.43 371.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.43 6.43 371.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.68 5.68 2089.3 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1965 hr Mus musculus
T1/2 0.6292 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 2.512 nM 8.6 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 2.5 nM 8.6 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 6.45 nM 8.19 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 6.457 nM 8.19 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 8.9 nM 8.05 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor EC50 = 8.913 nM 8.05 Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(2) dopamine receptor Ki = 11.5 nM 7.94 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
D(2) dopamine receptor Ki = 11.48 nM 7.94 Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) express... 34797051
5-hydroxytryptamine receptor 1A Ki = 30.3 nM 7.52 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 1A Ki = 30.2 nM 7.52 Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK29... 34797051
D(3) dopamine receptor EC50 = 37.15 nM 7.43 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 37.35 nM 7.43 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor Ki = 37.15 nM 7.43 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
D(3) dopamine receptor Ki = 37.6 nM 7.42 Displacement of [3H]-SCH23390 from D3 receptor (unknown origin) expressed in HEK... 34797051
5-hydroxytryptamine receptor 1A EC50 = 45.43 nM 7.34 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
5-hydroxytryptamine receptor 1A EC50 = 45.71 nM 7.34 Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T... 34797051
D(3) dopamine receptor EC50 = 97.65 nM 7.01 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
D(3) dopamine receptor EC50 = 97.72 nM 7.01 Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T ce... 34797051
5-hydroxytryptamine receptor 2C Ki = 373.0 nM 6.43 Displacement of [3H]-LSD from 5HT2C receptor (unknown origin) expressed in HEK29... 34797051
5-hydroxytryptamine receptor 2C Ki = 371.54 nM 6.43 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