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Compound Detail

CHEMBL80731

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CCSc1cc2c(cc1F)CCN2C[C@H](C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80731
Phase Preclinical
Structure Type MOL
InChI Key KAWSTPLVSKOAGD-VIFPVBQESA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.4
MW (Da)
2.65
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.84
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 C13H19FN2S
MW 254.37
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.57

Activity Summary

EC50 3 meas. best 7.68
Ki 3 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.19 8.19 6.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.51 7.51 31.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.24 7.24 58.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.21 7.21 62.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.74 6.74 181.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 6.4 nM 8.19 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2C EC50 = 21.0 nM 7.68 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B EC50 = 31.0 nM 7.51 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2A Ki = 58.0 nM 7.24 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B Ki = 62.0 nM 7.21 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 181.0 nM 6.74 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