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Compound Detail

CHEMBL4593394

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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 CHEMBL4593394
Phase Preclinical
Structure Type MOL
InChI Key SSQQZDDUGAUYAE-OTTABGKNSA-N
Parent Compound CHEMBL4595145
Active Moiety CHEMBL4595145
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
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 6 meas. best 8.42
IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.42 8.1 3.8 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.3 7.3 50.1 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.07 6.07 851.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.07 6.07 860.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.97 5.97 1071.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.91 5.91 1230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.8 nM 8.42 Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... 32282200
D(3) dopamine receptor Ki = 16.7 nM 7.78 Antagonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells... 32282200
5-hydroxytryptamine receptor 2C Ki = 50.1 nM 7.3 Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... 32282200
5-hydroxytryptamine receptor 2C IC50 = 860.0 nM 6.07 Antagonist activity at human 5HT2C receptor stably expressed in HEK293 cells co-... 32282200
D(4) dopamine receptor Ki = 851.0 nM 6.07 Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... 32282200
D(1A) dopamine receptor Ki = 1071.0 nM 5.97 Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... 32282200
D(2) dopamine receptor Ki = 1230.0 nM 5.91 Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... 32282200

Literature References

PubMed DOI Target Context # Activities
32282200 10.1021/acs.jmedchem.9b01835 D(3) dopamine receptor 6
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