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Compound Detail

CHEMBL11365

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C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21

Basic Information

ChEMBL ID CHEMBL11365
Phase Preclinical
Structure Type MOL
InChI Key RRAWYIITFCQESJ-HIFRSBDPSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.67
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO
MW 243.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.46

Activity Summary

Ki 3 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
Ki 6.84 6.84 145.0 3

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 D(2) dopamine receptor 1
8097538 10.1021/jm00060a015 5-hydroxytryptamine receptor 1A 1
8097538 10.1021/jm00060a015 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine