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Compound Detail

CHEMBL207750

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COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207750
Phase Preclinical
Structure Type MOL
InChI Key UQYZSIUSANRXGT-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
1.64
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N4O4
MW 442.56
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 170.0 nM 6.77 Affinity for 5HT1A receptor 16677812

Literature References

PubMed DOI Target Context # Activities
16677812 10.1016/j.bmcl.2006.04.035 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine