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Compound Detail

CHEMBL1288717

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NCCc1c[nH]c2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288717
Phase Preclinical
Structure Type MOL
InChI Key CGHUQJRRADEHTQ-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

239.1
MW (Da)
2.43
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H11BrN2
MW 239.12
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.17

Activity Summary

EC50 3 meas. best 8.29
IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 8.29 8.29 5.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 7.12 7.12 75.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 6.32 6.32 478.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.64 4.58 22700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A EC50 = 5.14 nM 8.29 Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... 25193229
Sodium-dependent serotonin transporter EC50 = 75.0 nM 7.12 Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... 25193229
Sodium-dependent dopamine transporter EC50 = 478.0 nM 6.32 Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... 25193229
Transient receptor potential cation channel subfamily M member 8 IC50 = 22700.0 nM 4.64 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726
Transient receptor potential cation channel subfamily M member 8 IC50 = 30400.0 nM 4.52 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726

Literature References

PubMed DOI Target Context # Activities
20965726 10.1016/j.bmcl.2010.09.099 Transient receptor potential cation channel subfamily M member 8 2
25193229 10.1016/j.bmcl.2014.07.062 5-hydroxytryptamine receptor 2A 2
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

Data from ChEMBL 36 via Core Engine