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Compound Detail

CHEMBL3692974

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

Basic Information

ChEMBL ID CHEMBL3692974
Phase Preclinical
Structure Type MOL
InChI Key XXGPQBHYKGYMIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.94
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3NO4S
MW 411.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

Ki 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.89 9.89 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.13 nM 9.89 Radioligand Binding Assay: For binding analysis vs. the human receptor, samples ... -

Data from ChEMBL 36 via Core Engine