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Compound Detail

CHEMBL4475406

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CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475406
Phase Preclinical
Structure Type MOL
InChI Key SSQQZDDUGAUYAE-ZFGDHOEWSA-N
Parent Compound CHEMBL4597530
Active Moiety CHEMBL4597530
5
Targets
8
Activities
3
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
5.92
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37ClFN3O2
MW 526.10
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

Ki 5 meas. best 8.39
EC50 2 meas. best 8.45
IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.45 7.675 3.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.39 8.39 4.1 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.24 6.24 575.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.95 5.95 1122.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.87 5.87 1349.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.31 5.31 4898.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 660.0 ng.hr.mL-1 Mus musculus
AUC 49.5 ng.hr.mL-1 Mus musculus
CL 126.0 mL.min-1.kg-1 Mus musculus
Cmax 88.23 nM Mus musculus
F 3.8 % Mus musculus
MRT 0.415 hr Mus musculus
MRT 3.72 hr Mus musculus
T1/2 0.437 hr Mus musculus
T1/2 2.64 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 EC50 = 3.58 nM 8.45 Agonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells as... 32282200
D(3) dopamine receptor Ki = 4.1 nM 8.39 Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... 32282200
D(3) dopamine receptor EC50 = 126.4 nM 6.9 Agonist activity at D3 receptor (unknown origin) expressed in human HTLA cells a... 32282200
D(4) dopamine receptor Ki = 575.0 nM 6.24 Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... 32282200
5-hydroxytryptamine receptor 2C Ki = 1122.0 nM 5.95 Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... 32282200
D(2) dopamine receptor Ki = 1349.0 nM 5.87 Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... 32282200
D(1A) dopamine receptor Ki = 4898.0 nM 5.31 Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... 32282200
5-hydroxytryptamine receptor 2C IC50 = 14500.0 nM 4.84 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 5
32282200 10.1021/acs.jmedchem.9b01835 Unchecked 3
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