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Compound Detail

CHEMBL5572387

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COc1cc([S+]([O-])C(F)(F)F)c(OC)cc1CCN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572387
Phase Preclinical
Structure Type MOL
InChI Key VKUXXZUPTVIQFG-UHFFFAOYSA-N
Parent Compound CHEMBL6070079
Active Moiety CHEMBL6070079
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
1.83
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15ClF3NO3S
MW 333.76
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.09

Activity Summary

Ki 6 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.19 8.19 6.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.73 7.725 18.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.68 7.68 20.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 6.5 nM 8.19 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 6.457 nM 8.19 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 18.62 nM 7.73 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 19.0 nM 7.72 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 21.0 nM 7.68 Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 20.89 nM 7.68 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