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Compound Detail

CHEMBL76474

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CSc1cc2c(cc1F)CCN2C[C@H](C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76474
Phase Preclinical
Structure Type MOL
InChI Key IGAAICGMRRWZJW-QMMMGPOBSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
2.26
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.82
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 C12H17FN2S
MW 240.35
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.33

Activity Summary

EC50 3 meas. best 8.39
Ki 3 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.49 8.49 3.2 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.39 8.39 4.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.17 8.17 6.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.28 7.28 53.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 3.2 nM 8.49 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B EC50 = 4.1 nM 8.39 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C EC50 = 6.7 nM 8.17 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B Ki = 21.0 nM 7.68 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A Ki = 53.0 nM 7.28 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 76.0 nM 7.12 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
15081042 10.1016/j.bmcl.2003.05.001 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine