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Compound Detail

CHEMBL451543

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CSc1ccc2c(c1)N(C[C@H](C)N)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451543
Phase Preclinical
Structure Type MOL
InChI Key MBDXWHFBIOEOHU-VIFPVBQESA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

222.4
MW (Da)
2.12
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2S
MW 222.36
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.08

Activity Summary

EC50 3 meas. best 8.0
Ki 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.24 8.24 5.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.58 7.58 26.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.05 7.05 89.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.79 6.79 164.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.77 6.77 171.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 5.7 nM 8.24 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B EC50 = 10.0 nM 8.0 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C EC50 = 26.0 nM 7.58 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B Ki = 89.0 nM 7.05 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 164.0 nM 6.79 Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2A Ki = 171.0 nM 6.77 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 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