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Compound Detail

CHEMBL445747

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Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445747
Phase Preclinical
Structure Type MOL
InChI Key KNMQSIXWQIRNCP-NDXYWBNTSA-N
Parent Compound CHEMBL1186019
Active Moiety CHEMBL1186019
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
2.06
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.71
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 C11H16ClN
MW 197.71
Aromatic Rings 1
Heavy Atoms 12

Activity Summary

Ki 5 meas. best 7.07
EC50 3 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.32 8.32 4.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.19 7.19 65.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.07 7.07 85.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.57 6.57 268.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.23 6.23 585.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.73 5.73 1846.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.27 5.27 5400.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.26 5.26 5441.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 4.8 nM 8.32 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B EC50 = 65.0 nM 7.19 Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B Ki = 85.0 nM 7.07 Displacement of [3H]LSD from human 5HT2B receptor 19284718
5-hydroxytryptamine receptor 2C Ki = 268.0 nM 6.57 Displacement of [3H]mesulergine from 5HT2C receptor 19284718
5-hydroxytryptamine receptor 2A EC50 = 585.0 nM 6.23 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2A Ki = 1846.0 nM 5.73 Displacement of [3H]ketanserin from human 5HT2A receptor 19284718
Sodium-dependent dopamine transporter Ki = 5400.0 nM 5.27 Displacement of [3H]WIN-35428 from DAT 19284718
Sodium-dependent serotonin transporter Ki = 5441.0 nM 5.26 Displacement of [3H]citalopram from SERT 19284718

Literature References

PubMed DOI Target Context # Activities
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2A 3
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2B 3
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2C 3
19284718 10.1021/jm801354e Unchecked 3
19284718 10.1021/jm801354e Mus musculus 3
19284718 10.1021/jm801354e Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
19284718 10.1021/jm801354e Sodium-dependent dopamine transporter 1
19284718 10.1021/jm801354e Sodium-dependent serotonin transporter 1
19284718 10.1021/jm801354e Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine