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Compound Detail

CHEMBL4454380

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CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454380
Phase Preclinical
Structure Type MOL
InChI Key FQLSPUQWENSFHP-LMIIKYDLSA-N
Parent Compound CHEMBL4596929
Active Moiety CHEMBL4596929
5
Targets
7
Activities
3
Assay Types
10
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
7.17
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.29
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 C28H33Cl3N2O
MW 519.94
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

Ki 5 meas. best 8.36
EC50 1 meas. best 6.75
IC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.36 8.36 4.4 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.75 6.75 177.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.37 6.37 427.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.17 6.17 676.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.09 6.09 813.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.89 5.89 1288.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 4.79 4.79 16100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 616.0 ng.hr.mL-1 Mus musculus
AUC 81.1 ng.hr.mL-1 Mus musculus
CL 134.0 mL.min-1.kg-1 Mus musculus
Cmax 77.15 nM Mus musculus
F 6.6 % Mus musculus
MRT 2.58 hr Mus musculus
MRT 2.59 hr Mus musculus
T1/2 1.51 hr Mus musculus
T1/2 2.08 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.4 nM 8.36 Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... 32282200
D(3) dopamine receptor EC50 = 177.5 nM 6.75 Agonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells as... 32282200
5-hydroxytryptamine receptor 2C Ki = 427.0 nM 6.37 Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... 32282200
D(2) dopamine receptor Ki = 676.0 nM 6.17 Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... 32282200
D(4) dopamine receptor Ki = 813.0 nM 6.09 Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... 32282200
D(1A) dopamine receptor Ki = 1288.0 nM 5.89 Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... 32282200
5-hydroxytryptamine receptor 2C IC50 = 16100.0 nM 4.79 Antagonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-... 32282200

Literature References

PubMed DOI Target Context # Activities
32282200 10.1021/acs.jmedchem.9b01835 ADMET 23
32282200 10.1021/acs.jmedchem.9b01835 D(3) dopamine receptor 4
32282200 10.1021/acs.jmedchem.9b01835 5-hydroxytryptamine receptor 2C 2
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