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Compound Detail

CHEMBL5584114

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COc1cc(SSC(C)(C)C)c(OC)cc1CCN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5584114
Phase Preclinical
Structure Type MOL
InChI Key XUXDYWCYEZKJGE-UHFFFAOYSA-N
Parent Compound CHEMBL6068862
Active Moiety CHEMBL6068862
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

301.5
MW (Da)
3.74
ALogP
5
HBA
1
HBD
44.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24ClNO2S2
MW 337.94
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.05

Activity Summary

Ki 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.0 7.995 10.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.59 7.585 25.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.23 7.23 58.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 10.0 nM 8.0 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 10.23 nM 7.99 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 25.7 nM 7.59 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 26.0 nM 7.58 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 59.0 nM 7.23 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 58.88 nM 7.23 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
38593423 10.1021/acs.jmedchem.3c01961 Unchecked 1

Data from ChEMBL 36 via Core Engine