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Compound Detail

CHEMBL80862

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CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80862
Phase Preclinical
Structure Type MOL
InChI Key ZATISPXVUJXJRK-JTQLQIEISA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

236.4
MW (Da)
2.51
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N2S
MW 236.38
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.28

Activity Summary

EC50 3 meas. best 7.4
Ki 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.14 7.14 72.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.74 6.74 184.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.72 6.72 189.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.42 6.42 378.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 16.0 nM 7.8 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2C EC50 = 40.0 nM 7.4 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B EC50 = 72.0 nM 7.14 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2A Ki = 184.0 nM 6.74 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B Ki = 189.0 nM 6.72 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 378.0 nM 6.42 Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... 15081042

Literature References

PubMed DOI Target Context # Activities
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2A 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2B 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2C 3

Data from ChEMBL 36 via Core Engine