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Compound Detail

CHEMBL135076

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C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135076
Phase Preclinical
Structure Type MOL
InChI Key VVHJUSGIUWQPIT-SECBINFHSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.38
ALogP
2
HBA
2
HBD
51.0
PSA (Ų)
0.83
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 C14H18N2O
MW 230.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.10

Activity Summary

Ki 4 meas. best 9.3
IC50 2 meas. best 8.82
EC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.3 9.3 0.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.82 8.82 1.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.44 8.44 3.6 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 6.54 6.54 292.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 5.06 5.06 8650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A... 12954071
5-hydroxytryptamine receptor 2A IC50 = 1.5 nM 8.82 In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in r... 12954071
5-hydroxytryptamine receptor 2A Ki = 3.6 nM 8.44 Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A recep... 12954071
5-hydroxytryptamine receptor 2B Ki = 19.0 nM 7.72 Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using w... 12954071
5-hydroxytryptamine receptor 2C Ki = 20.0 nM 7.7 Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using w... 12954071
5-hydroxytryptamine receptor 2A EC50 = 292.0 nM 6.54 In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay... 12954071
5-hydroxytryptamine receptor 1A IC50 = 8650.0 nM 5.06 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 7
12954071 10.1021/jm030205t Monkey 3
12954071 10.1021/jm030205t 5-hydroxytryptamine receptor 1A 2
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