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Compound Detail

CHEMBL5573972

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COc1cc(SCCC(F)(F)F)c(OC)cc1CCN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573972
Phase Preclinical
Structure Type MOL
InChI Key GCOUXUZPHCLXJK-UHFFFAOYSA-N
Parent Compound CHEMBL6070154
Active Moiety CHEMBL6070154
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.25
ALogP
4
HBA
1
HBD
44.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19ClF3NO2S
MW 345.81
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.50

Activity Summary

Ki 6 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.26 8.26 5.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.0 8.0 10.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.96 7.815 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 5.5 nM 8.26 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 5.495 nM 8.26 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 10.0 nM 8.0 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 10.0 nM 8.0 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 11.0 nM 7.96 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 21.38 nM 7.67 Displacement of [3H]LSD from human 5-HT2C 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