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Compound Detail

CHEMBL3692984

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COc1cc(S(=O)(=O)c2cccc(C(C)(C)O)c2)cc2c3c(oc12)CCNC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3692984
Phase Preclinical
Structure Type MOL
InChI Key ZMIUKHYOKVATQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.15
ALogP
6
HBA
2
HBD
88.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO5S
MW 401.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.26

Activity Summary

Ki 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.35 nM 9.46 Radioligand Binding Assay: For binding analysis vs. the human receptor, samples ... -

Data from ChEMBL 36 via Core Engine