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Compound Detail

CHEMBL24532

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COc1cccc2c1CC[C@@H]1[C@@H]2CCN1CC1CC1

Basic Information

ChEMBL ID CHEMBL24532
Phase Preclinical
Structure Type MOL
InChI Key DSBCJIBAHMOGIR-GDBMZVCRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
3.21
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
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 C17H23NO
MW 257.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.20

Activity Summary

Ki 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
Ki 7.18 7.18 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 1
8097537 10.1021/jm00060a014 D(2) dopamine receptor 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine