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Compound Detail

CHEMBL1161066

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COc1ccccc1N1CCN(Cc2ccc(CN(C)C(C)=O)n2C)CC1.O=C(O)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161066
Phase Preclinical
Structure Type MOL
InChI Key YAHJYFIKWCCBLG-UHFFFAOYSA-N
Parent Compound CHEMBL1199856
Active Moiety CHEMBL1199856
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.33
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N4O6
MW 488.59
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

Ki 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 39.0 nM 7.41 Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3... 7473547

Literature References

PubMed DOI Target Context # Activities
7473547 10.1021/jm00021a009 Rattus norvegicus 2
7473547 10.1021/jm00021a009 D(2) dopamine receptor 1
7473547 10.1021/jm00021a009 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine