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Compound Detail

CHEMBL2376482

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Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376482
Phase Preclinical
Structure Type MOL
InChI Key CYOVOZKUTSWUJD-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.2
MW (Da)
3.62
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.82
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 C14H15BrN2
MW 291.19
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.23

Activity Summary

IC50 8 meas. best 8.0
EC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 8.57 8.57 2.7 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 7.12 7.12 75.0 1
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.32 6.32 480.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.18 6.18 660.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 EC50 = 2.7 nM 8.57 Agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimu... 23542166
5-hydroxytryptamine receptor 6 IC50 = 10.0 nM 8.0 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes... 23542166
5-hydroxytryptamine receptor 1B IC50 = 75.0 nM 7.12 Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor 23542166
Unchecked IC50 = 130.0 nM 6.89 Displacement of [3H]-5-HT from calf 5HT1D receptor 23542166
5-hydroxytryptamine receptor 2A IC50 = 400.0 nM 6.4 Displacement of [3H]-ketanserin from human 5HT2A receptor 23542166
5-hydroxytryptamine receptor 2C IC50 = 420.0 nM 6.38 Displacement of [3H]-mesulergine from human 5HT2C receptor 23542166
5-hydroxytryptamine receptor 7 IC50 = 480.0 nM 6.32 Displacement of [3H]LSD from human 5HT7 receptor 23542166
5-hydroxytryptamine receptor 1A IC50 = 660.0 nM 6.18 Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor 23542166
Sodium-dependent serotonin transporter IC50 = 4800.0 nM 5.32 Displacement of [3H]-5-HT from rat SERT 23542166

Literature References

PubMed DOI Target Context # Activities
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 6 3
23542166 10.1016/j.ejmech.2013.03.006 Unchecked 2
23542166 10.1016/j.ejmech.2013.03.006 Sodium-dependent serotonin transporter 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 7 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 4 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 2C 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 2A 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 1B 1
23542166 10.1016/j.ejmech.2013.03.006 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine