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Compound Detail

CHEMBL5574455

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COc1cc(S(=O)(=O)C(F)(F)F)c(OC)cc1CCN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574455
Phase Preclinical
Structure Type MOL
InChI Key ZEKSHZPTKVTANE-UHFFFAOYSA-N
Parent Compound CHEMBL6070272
Active Moiety CHEMBL6070272
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
1.50
ALogP
5
HBA
1
HBD
78.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15ClF3NO4S
MW 349.76
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.51

Activity Summary

Ki 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.72 8.72 1.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.08 8.075 8.4 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.89 7.88 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.9 nM 8.72 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 1.905 nM 8.72 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 8.4 nM 8.08 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 8.511 nM 8.07 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 13.0 nM 7.89 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 13.49 nM 7.87 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