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Compound Detail

CHEMBL3235744

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CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235744
Phase Preclinical
Structure Type MOL
InChI Key VXKCYKXMVUMKKQ-DEOSSOPVSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

480.7
MW (Da)
3.53
ALogP
5
HBA
1
HBD
69.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N4O2S
MW 480.68
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

Ki 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.72 7.365 19.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.11 7.11 78.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.55 6.55 282.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.7 5.7 2010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 19.0 nM 7.72 Agonist activity at human 5HT1A receptor expressed in HEK293 cells assessed as c... 25555143
5-hydroxytryptamine receptor 7 Ki = 78.0 nM 7.11 Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells af... 24675176
5-hydroxytryptamine receptor 7 Ki = 78.0 nM 7.11 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... 25555143
5-hydroxytryptamine receptor 1A Ki = 98.0 nM 7.01 Antagonist activity at human 5HT1A receptor expressed in HEK293 cells assessed a... 25555143
5-hydroxytryptamine receptor 6 Ki = 282.0 nM 6.55 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 25555143
5-hydroxytryptamine receptor 2A Ki = 2010.0 nM 5.7 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 25555143

Literature References

PubMed DOI Target Context # Activities
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 1A 3
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 7 3
24675176 10.1016/j.ejmech.2014.03.005 Unchecked 2
25555143 10.1016/j.ejmech.2014.12.041 Unchecked 2
25555143 10.1016/j.ejmech.2014.12.041 Mus musculus 2
24675176 10.1016/j.ejmech.2014.03.005 5-hydroxytryptamine receptor 1A 1
24675176 10.1016/j.ejmech.2014.03.005 5-hydroxytryptamine receptor 7 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 6 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine