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Compound Detail

CHEMBL96816

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CC(N)Cc1c[nH]c2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96816
Phase Preclinical
Structure Type MOL
InChI Key CTGFDWBZMCPVED-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
2.20
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.75
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 C11H13FN2
MW 192.24
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.73

Activity Summary

EC50 5 meas. best 8.07
Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 8.07 8.07 8.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.0 8.0 10.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 7.85 7.85 14.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 7.43 7.43 37.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.2 7.2 63.1 1
Norepinephrine transporter
CHEMBL304
 EC50 7.11 7.11 78.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 EC50 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A EC50 = 8.47 nM 8.07 Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... 25193229
5-hydroxytryptamine receptor 2C Ki = 10.0 nM 8.0 Binding affinity against human 5-hydroxytryptamine 2C receptor using displacemen... 9276022
Sodium-dependent serotonin transporter EC50 = 14.0 nM 7.85 Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... 25193229
Sodium-dependent dopamine transporter EC50 = 37.0 nM 7.43 Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... 25193229
5-hydroxytryptamine receptor 2A Ki = 63.1 nM 7.2 Binding affinity against human 5-hydroxytryptamine 2A receptor using displacemen... 9276022
Norepinephrine transporter EC50 = 78.0 nM 7.11 Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... 25193229
5-hydroxytryptamine receptor 2C EC50 = 158.49 nM 6.8 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
25193229 10.1016/j.bmcl.2014.07.062 5-hydroxytryptamine receptor 2A 2
9276022 10.1021/jm970030l 5-hydroxytryptamine receptor 2A 1
9276022 10.1021/jm970030l Rattus norvegicus 1
9276022 10.1021/jm970030l Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent dopamine transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent serotonin transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Norepinephrine transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Unchecked 1

Data from ChEMBL 36 via Core Engine