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Compound Detail

CHEMBL2331807

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O=c1c2c(on1Cc1ccccc1)CCNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2331807
Phase Preclinical
Structure Type MOL
InChI Key BWAFYEDXZXBSIK-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.18
ALogP
4
HBA
1
HBD
47.2
PSA (Ų)
0.86
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 C14H16N2O2
MW 244.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.19

Activity Summary

EC50 8 meas. best 6.38
Ki 5 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.38 6.0725 416.9 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.26 5.94 549.5 4
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.14 6.14 724.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.64 5.64 2290.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.06 5.06 8709.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 416.87 nM 6.38 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 420.0 nM 6.38 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 549.54 nM 6.26 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 550.0 nM 6.26 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C Ki = 724.44 nM 6.14 Displacement of [125I]-N-(p-I-Bn)-THAZ from 5HT2C receptor in rat cerebral corte... 23301527
5-hydroxytryptamine receptor 2C EC50 = 1700.0 nM 5.77 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2C EC50 = 1737.8 nM 5.76 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2C Ki = 2290.87 nM 5.64 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 2C Ki = 2300.0 nM 5.64 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 2A EC50 = 2398.83 nM 5.62 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 2400.0 nM 5.62 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A Ki = 8709.64 nM 5.06 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cel... 23301527
5-hydroxytryptamine receptor 2A Ki = 8800.0 nM 5.06 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 17
23301527 10.1021/jm301656h Mus musculus 12
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 9
23301527 10.1021/jm301656h Unchecked 2

Data from ChEMBL 36 via Core Engine