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Compound Detail

CHEMBL38911

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O=C(Nc1cccnc1)N1CCc2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38911
Phase Preclinical
Structure Type MOL
InChI Key LOMPSBWQXLVHJX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

273.7
MW (Da)
3.33
ALogP
2
HBA
1
HBD
45.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN3O
MW 273.72
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.13

Activity Summary

Ki 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.3 7.3 50.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.1 6.1 794.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 16.0 nM 7.8 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2C Ki = 50.12 nM 7.3 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed ... 9572885
5-hydroxytryptamine receptor 2C Ki = 50.0 nM 7.3 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
5-hydroxytryptamine receptor 2A Ki = 794.33 nM 6.1 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK ... 9572885
5-hydroxytryptamine receptor 2A Ki = 794.0 nM 6.1 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529

Literature References

PubMed DOI Target Context # Activities
9572885 10.1021/jm970741j 5-hydroxytryptamine receptor 2A 1
9572885 10.1021/jm970741j 5-hydroxytryptamine receptor 2C 1
9572885 10.1021/jm970741j Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2C 1
20570529 10.1016/j.bmc.2010.05.017 5-hydroxytryptamine receptor 2A 1
20570529 10.1016/j.bmc.2010.05.017 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1

Data from ChEMBL 36 via Core Engine