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Compound Detail

CHEMBL5589604

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COc1cc(SCCCF)c(OC)cc1CCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589604
Phase Preclinical
Structure Type MOL
InChI Key XAFVGDRNPGLCMI-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.66
ALogP
4
HBA
1
HBD
44.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20FNO2S
MW 273.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.54

Activity Summary

Ki 6 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.21 8.21 6.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.16 8.16 6.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.93 7.925 11.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 6.2 nM 8.21 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 6.166 nM 8.21 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 6.9 nM 8.16 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 6.918 nM 8.16 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 11.75 nM 7.93 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 12.0 nM 7.92 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423

Literature References

PubMed DOI Target Context # Activities
38593423 10.1021/acs.jmedchem.3c01961 5-hydroxytryptamine receptor 2A 2
38593423 10.1021/acs.jmedchem.3c01961 5-hydroxytryptamine receptor 2B 2
38593423 10.1021/acs.jmedchem.3c01961 5-hydroxytryptamine receptor 2C 2
38593423 10.1021/acs.jmedchem.3c01961 Mus musculus 2

Data from ChEMBL 36 via Core Engine