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Compound Detail

CHEMBL4522558

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CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522558
Phase Preclinical
Structure Type MOL
InChI Key JEMQTHDWBCYAAO-BUDDBBPTSA-N
Parent Compound CHEMBL4597048
Active Moiety CHEMBL4597048
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
7.08
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34Cl3N3O
MW 546.97
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.12

Activity Summary

Ki 5 meas. best 8.28
EC50 3 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.28 8.28 5.3 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.53 6.245 29.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.35 7.35 44.7 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.13 6.13 738.3 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.04 6.04 912.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.99 5.99 1023.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.63 5.63 2344.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 5.3 nM 8.28 Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... 32282200
D(3) dopamine receptor EC50 = 29.6 nM 7.53 Agonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells as... 32282200
5-hydroxytryptamine receptor 2C Ki = 44.7 nM 7.35 Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... 32282200
5-hydroxytryptamine receptor 2C EC50 = 738.3 nM 6.13 Agonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-exp... 32282200
D(4) dopamine receptor Ki = 912.0 nM 6.04 Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... 32282200
D(2) dopamine receptor Ki = 1023.0 nM 5.99 Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... 32282200
D(1A) dopamine receptor Ki = 2344.0 nM 5.63 Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... 32282200
D(3) dopamine receptor EC50 = 11086.0 nM 4.96 Agonist activity at D3 receptor (unknown origin) expressed in human HTLA cells a... 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