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Compound Detail

CHEMBL2331794

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c1ccc(COc2noc3c2CCNCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2331794
Phase Preclinical
Structure Type MOL
InChI Key AOJGVZWGPGBNHN-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.94
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.90
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 C14H16N2O2
MW 244.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.61

Activity Summary

EC50 8 meas. best 7.0
Ki 4 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.0 6.8175 100.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.62 6.2525 240.0 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.92 5.92 1200.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.48 5.48 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 100.0 nM 7.0 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 102.33 nM 6.99 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 229.09 nM 6.64 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2C EC50 = 230.0 nM 6.64 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 240.0 nM 6.62 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 245.47 nM 6.61 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C Ki = 1202.26 nM 5.92 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 2C Ki = 1200.0 nM 5.92 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 2A EC50 = 1288.25 nM 5.89 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 1300.0 nM 5.89 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A Ki = 3311.31 nM 5.48 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cel... 23301527
5-hydroxytryptamine receptor 2A Ki = 3300.0 nM 5.48 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cel... 23301527

Literature References

PubMed DOI Target Context # Activities
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 9
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 9

Data from ChEMBL 36 via Core Engine