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Compound Detail

CHEMBL6051311

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COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Br)ccc32)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6051311
Phase Preclinical
Structure Type MOL
InChI Key NUALUGXFSPEGND-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
4.34
ALogP
6
HBA
0
HBD
54.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrF2N3O3S
MW 514.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 IC50 = 0.2 nM 9.7 Biological Assay: The binding affinity of the compound of this invention to huma... -

Data from ChEMBL 36 via Core Engine