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Compound Detail

CHEMBL1550957

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Cc1[nH]c2ccccc2c1C1=CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1550957
Phase Preclinical
Structure Type MOL
InChI Key JLVLNPGKFHWCCQ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

212.3
MW (Da)
2.85
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.75
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 C14H16N2
MW 212.30
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.04

Activity Summary

IC50 8 meas. best 6.7
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.05 6.05 890.0 1
5-hydroxytryptamine receptor 4
CHEMBL5017
 IC50 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.78 1200.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.82 5.82 1500.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.54 5.54 2900.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 IC50 = 200.0 nM 6.7 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes... 23542166
5-hydroxytryptamine receptor 1B IC50 = 890.0 nM 6.05 Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor 23542166
5-hydroxytryptamine receptor 4 IC50 = 1000.0 nM 6.0 Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor 23542166
5-hydroxytryptamine receptor 6 EC50 = 1100.0 nM 5.96 Partial agonist activity at human 5HT6 receptor expressed in BHK cells assessed ... 23542166
Unchecked IC50 = 1200.0 nM 5.92 Displacement of [3H]-5-HT from calf 5HT1D receptor 23542166
5-hydroxytryptamine receptor 2A IC50 = 1500.0 nM 5.82 Displacement of [3H]-ketanserin from human 5HT2A receptor 23542166
Unchecked IC50 = 2300.0 nM 5.64 Displacement of [3H]-GR65630 from 5HT3 receptor in rat/mouse NG108 cells 23542166
5-hydroxytryptamine receptor 2C IC50 = 2900.0 nM 5.54 Displacement of [3H]-mesulergine from human 5HT2C receptor 23542166
5-hydroxytryptamine receptor 1A IC50 = 5700.0 nM 5.24 Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor 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
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 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