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Compound Detail

CHEMBL5566251

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

Basic Information

ChEMBL ID CHEMBL5566251
Phase Preclinical
Structure Type MOL
InChI Key NBUDNHGSEFBRJO-UHFFFAOYSA-N
Parent Compound CHEMBL6070174
Active Moiety CHEMBL6070174
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.47
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 C11H15ClF3NO2S2
MW 349.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.19

Activity Summary

Ki 6 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.18 7.18 66.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.18 7.175 66.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.11 7.11 77.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 66.0 nM 7.18 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 66.07 nM 7.18 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 66.07 nM 7.18 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 67.0 nM 7.17 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 78.0 nM 7.11 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 77.62 nM 7.11 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