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Compound Detail

CHEMBL5861313

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COc1ccc(S(=O)(=O)n2nc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5861313
Phase Preclinical
Structure Type MOL
InChI Key XACXKXHKYIVBJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.4
MW (Da)
3.39
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19BrF2N4O3S
MW 501.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 9.24 9.24 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 IC50 = 0.58 nM 9.24 Biological Assay: The binding affinity of the compound of this invention to huma... -

Data from ChEMBL 36 via Core Engine