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Compound Detail

CHEMBL276673

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CC(N)Cn1ccc2cc(Br)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276673
Phase Preclinical
Structure Type MOL
InChI Key UOWVUNAMIYCETC-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

253.1
MW (Da)
2.75
ALogP
2
HBA
1
HBD
30.9
PSA (Ų)
0.88
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 C11H13BrN2
MW 253.14
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.17

Activity Summary

Ki 5 meas. best 8.4
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.4 8.4 4.0 2
Serotonin 2 receptors; 5-HT2a & 5-HT2c
CHEMBL2096662
 Ki 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 158.5 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 3.981 nM 8.4 Binding affinity against human 5-hydroxytryptamine 2C receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2C Ki = 4.0 nM 8.4 Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... 20570529
Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki = 40.0 nM 7.4 Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... 20570529
5-hydroxytryptamine receptor 2A Ki = 158.49 nM 6.8 Binding affinity against human 5-hydroxytryptamine 2A receptor using displacemen... 9276022
5-hydroxytryptamine receptor 2A Ki = 159.0 nM 6.8 Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... 20570529
5-hydroxytryptamine receptor 2C EC50 = 1995.26 nM 5.7 Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 f... 9276022

Literature References

PubMed DOI Target Context # Activities
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2C 5
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2A 1
9276022 10.1021/jm970030l 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