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Compound Detail

CHEMBL3692996

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COc1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc2c3c(oc12)CCNC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3692996
Phase Preclinical
Structure Type MOL
InChI Key ABIMZVJIVHZPCU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
4.23
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.70
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 C18H15Cl2NO4S
MW 412.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

Ki 1 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.64 9.64 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.23 nM 9.64 Radioligand Binding Assay: For binding analysis vs. the human receptor, samples ... -

Data from ChEMBL 36 via Core Engine