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Compound Detail

CHEMBL131736

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CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131736
Phase Preclinical
Structure Type MOL
InChI Key HPEOSNKVEAJRAK-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.39
ALogP
3
HBA
1
HBD
40.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2O
MW 244.34
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.24

Activity Summary

Ki 4 meas. best 9.7
IC50 2 meas. best 9.3
EC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.7 9.7 0.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 9.3 9.3 0.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.57 8.57 2.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.55 7.55 28.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 6.87 6.87 134.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.2 nM 9.7 In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A... 12954071
5-hydroxytryptamine receptor 2A IC50 = 0.5 nM 9.3 In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in r... 12954071
5-hydroxytryptamine receptor 2C Ki = 2.7 nM 8.57 Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using w... 12954071
5-hydroxytryptamine receptor 2B Ki = 11.0 nM 7.96 Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using w... 12954071
5-hydroxytryptamine receptor 1A Ki = 28.0 nM 7.55 Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using w... 12954071
5-hydroxytryptamine receptor 2A EC50 = 134.0 nM 6.87 In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay... 12954071
5-hydroxytryptamine receptor 1A IC50 = 12200.0 nM 4.91 In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to clon... 12954071

Literature References

PubMed DOI Target Context # Activities
12954071 10.1021/jm030205t 5-hydroxytryptamine receptor 2A 6
12954071 10.1021/jm030205t 5-hydroxytryptamine receptor 1A 3
12954071 10.1021/jm030205t Monkey 3
12954071 10.1021/jm030205t 5-hydroxytryptamine receptor 2B 1
12954071 10.1021/jm030205t 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine