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Compound Detail

CHEMBL4586582

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CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586582
Phase Preclinical
Structure Type MOL
InChI Key SUJXBDJLOIDKBO-DGXMUYMBSA-N
Parent Compound CHEMBL4596341
Active Moiety CHEMBL4596341
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
6.50
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32Cl3N3O
MW 508.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.91

Activity Summary

Ki 5 meas. best 7.89
EC50 3 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.89 7.89 12.8 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.21 7.21 61.7 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.84 6.42 142.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.17 6.17 676.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.0 6.0 992.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.95 5.95 1122.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 5.59 5.59 2549.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 12.8 nM 7.89 Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... 32282200
5-hydroxytryptamine receptor 2C Ki = 61.7 nM 7.21 Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... 32282200
D(3) dopamine receptor EC50 = 142.8 nM 6.84 Agonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells as... 32282200
D(4) dopamine receptor Ki = 676.0 nM 6.17 Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... 32282200
D(3) dopamine receptor EC50 = 1000.2 nM 6.0 Agonist activity at D3 receptor (unknown origin) expressed in human HTLA cells a... 32282200
D(2) dopamine receptor Ki = 992.0 nM 6.0 Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... 32282200
D(1A) dopamine receptor Ki = 1122.0 nM 5.95 Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... 32282200
5-hydroxytryptamine receptor 2C EC50 = 2549.0 nM 5.59 Agonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-exp... 32282200

Literature References

PubMed DOI Target Context # Activities
32282200 10.1021/acs.jmedchem.9b01835 D(3) dopamine receptor 5
32282200 10.1021/acs.jmedchem.9b01835 5-hydroxytryptamine receptor 2C 3
32282200 10.1021/acs.jmedchem.9b01835 D(1A) dopamine receptor 1
32282200 10.1021/acs.jmedchem.9b01835 D(2) dopamine receptor 1
32282200 10.1021/acs.jmedchem.9b01835 D(4) dopamine receptor 1
32282200 10.1021/acs.jmedchem.9b01835 D(1B) dopamine receptor 1
32282200 10.1021/acs.jmedchem.9b01835 5-hydroxytryptamine receptor 2A 1
32282200 10.1021/acs.jmedchem.9b01835 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine