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Compound Detail

CHEMBL1083416

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NC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083416
Phase Preclinical
Structure Type MOL
InChI Key CJGYRCCRCWSGRT-VMPITWQZSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.07
ALogP
3
HBA
1
HBD
77.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F2NO3S
MW 399.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

Ki 2 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.19 9.19 0.7 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.9 6.9 127.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.3 mL.min-1.kg-1 Canis lupus familiaris
CL 0.13 mL.min-1.kg-1 Macaca mulatta
T1/2 28.0 hr Rattus norvegicus
T1/2 134.0 hr Canis lupus familiaris
T1/2 85.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.65 nM 9.19 Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells 20493697
5-hydroxytryptamine receptor 2C Ki = 127.0 nM 6.9 Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells 20493697

Literature References

PubMed DOI Target Context # Activities
20493697 10.1016/j.bmcl.2010.04.090 Rattus norvegicus 5
20493697 10.1016/j.bmcl.2010.04.090 Liver microsomes 2
20493697 10.1016/j.bmcl.2010.04.090 ADMET 2
20493697 10.1016/j.bmcl.2010.04.090 Canis familiaris 2
20493697 10.1016/j.bmcl.2010.04.090 Rhesus monkey 2
20493697 10.1016/j.bmcl.2010.04.090 5-hydroxytryptamine receptor 2A 1
20493697 10.1016/j.bmcl.2010.04.090 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
20493697 10.1016/j.bmcl.2010.04.090 5-hydroxytryptamine receptor 2C 1
20493697 10.1016/j.bmcl.2010.04.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20493697 10.1016/j.bmcl.2010.04.090 Brain 1

Data from ChEMBL 36 via Core Engine