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Compound Detail

CHEMBL3696962

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Cn1cc(S(=O)(=O)c2cc(C#N)c3oc4c(c3c2)CNCC4)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696962
Phase Preclinical
Structure Type MOL
InChI Key RGCVLABUYJPAGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.27
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O3S
MW 391.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

Ki 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.4 nM 9.4 Radioligand Binding Assay: For binding analysis vs. the human receptor, samples ... -

Data from ChEMBL 36 via Core Engine