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Compound Detail

CHEMBL4743977

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C=CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743977
Phase Preclinical
Structure Type MOL
InChI Key FZWYHBPGWPDQNR-IYJPBCIQSA-N
Parent Compound CHEMBL4802486
Active Moiety CHEMBL4802486
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
2.25
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20ClNO2
MW 281.78
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.48

Activity Summary

EC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.96 7.37 11.0 6
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.59 6.59 257.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.21 6.205 618.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 10.96 nM 7.96 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 11.0 nM 7.96 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 26.3 nM 7.58 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 26.0 nM 7.58 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2B EC50 = 257.04 nM 6.59 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 258.0 nM 6.59 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 269.15 nM 6.57 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 267.0 nM 6.57 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 618.0 nM 6.21 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 630.96 nM 6.2 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356

Literature References

PubMed DOI Target Context # Activities
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2C 14
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2B 4
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2A 4
27726356 10.1021/acs.jmedchem.6b01194 Sodium-dependent dopamine transporter 1
27726356 10.1021/acs.jmedchem.6b01194 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine