Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5563542

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563542
Phase Preclinical
Structure Type MOL
InChI Key SDUOZJAZIXDCQD-UHFFFAOYSA-N
Parent Compound CHEMBL6070390
Active Moiety CHEMBL6070390
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
2.95
ALogP
4
HBA
1
HBD
44.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20ClF2NO2S
MW 327.82
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.17 8.17 6.8 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.05 8.05 8.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.64 7.64 22.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 6.8 nM 8.17 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 6.761 nM 8.17 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 8.9 nM 8.05 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 8.913 nM 8.05 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 23.0 nM 7.64 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 22.91 nM 7.64 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