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Compound Detail

CHEMBL105381

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COc1cc(CCCc2ccccc2)ccc1CC(C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105381
Phase Preclinical
Structure Type MOL
InChI Key ZGGKVIHEOVKYJK-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.76
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO
MW 283.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.08

Activity Summary

Ki 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.1 8.1 8.0 3
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.05 7.05 89.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 8.0 nM 8.1 Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxy... 10956215
5-hydroxytryptamine receptor 2A Ki = 8.0 nM 8.1 Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanseri... 11563927
5-hydroxytryptamine receptor 2A Ki = 8.0 nM 8.1 Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell me... 28244748
5-hydroxytryptamine receptor 2C Ki = 89.0 nM 7.05 Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytry... 10956215
5-hydroxytryptamine receptor 2C Ki = 89.0 nM 7.05 Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergi... 11563927

Literature References

PubMed DOI Target Context # Activities
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2A 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2C 1
10956215 10.1021/jm9906062 Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
11563927 10.1021/jm0100739 5-hydroxytryptamine receptor 2A 1
11563927 10.1021/jm0100739 5-hydroxytryptamine receptor 2C 1
11563927 10.1021/jm0100739 Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine