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Compound Detail

CHEMBL5569144

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

Basic Information

ChEMBL ID CHEMBL5569144
Phase Preclinical
Structure Type MOL
InChI Key WHNHKJUUYXAYHH-UHFFFAOYSA-N
Parent Compound CHEMBL6070025
Active Moiety CHEMBL6070025
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
3.20
ALogP
4
HBA
1
HBD
44.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18ClF4NO2S
MW 363.80
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.60

Activity Summary

Ki 6 meas. best 8.35
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.35 8.35 4.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.97 7.965 10.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.47 7.445 34.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 4.5 nM 8.35 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2B Ki = 4.467 nM 8.35 Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2C Ki = 10.72 nM 7.97 Displacement of [3H]LSD from human 5-HT2C 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 2A Ki = 34.0 nM 7.47 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A Ki = 38.02 nM 7.42 Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb... 38593423
5-hydroxytryptamine receptor 2A EC50 = 89.0 nM 7.05 Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as ... 38593423

Literature References

PubMed DOI Target Context # Activities
38593423 10.1021/acs.jmedchem.3c01961 5-hydroxytryptamine receptor 2A 3
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