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Compound Detail

CHEMBL1404528

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FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1404528
Phase Preclinical
Structure Type MOL
InChI Key XQFCQFPQTMQVIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
4.60
ALogP
1
HBA
2
HBD
24.4
PSA (Ų)
0.48
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 C15H13F3N2S
MW 310.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

Ki 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.6 nM 9.22 Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain c... 27061981

Literature References

PubMed DOI Target Context # Activities
26119992 10.1016/j.ejmech.2015.06.027 Staphylococcus aureus 24
26119992 10.1016/j.ejmech.2015.06.027 Staphylococcus epidermidis 20
27061981 10.1016/j.ejmech.2016.03.073 Mus musculus 18
26119992 10.1016/j.ejmech.2015.06.027 Mycobacterium tuberculosis 3
26119992 10.1016/j.ejmech.2015.06.027 ADMET 3
26119992 10.1016/j.ejmech.2015.06.027 Micrococcus luteus 2
26119992 10.1016/j.ejmech.2015.06.027 NON-PROTEIN TARGET 2
26119992 10.1016/j.ejmech.2015.06.027 Bacillus subtilis 1
26119992 10.1016/j.ejmech.2015.06.027 Bacillus cereus 1
26119992 10.1016/j.ejmech.2015.06.027 Human alphaherpesvirus 1 1
26119992 10.1016/j.ejmech.2015.06.027 Vaccinia virus 1
26119992 10.1016/j.ejmech.2015.06.027 Vesicular stomatitis virus 1
26119992 10.1016/j.ejmech.2015.06.027 Rice stripe virus 1
26119992 10.1016/j.ejmech.2015.06.027 Poliovirus 1 1
26119992 10.1016/j.ejmech.2015.06.027 Coxsackievirus B5 1
26119992 10.1016/j.ejmech.2015.06.027 Yellow fever virus 1
26119992 10.1016/j.ejmech.2015.06.027 Human immunodeficiency virus 1 1
26119992 10.1016/j.ejmech.2015.06.027 MT4 1
26119992 10.1016/j.ejmech.2015.06.027 Proteus vulgaris 1
26119992 10.1016/j.ejmech.2015.06.027 Enterococcus faecalis 1

Data from ChEMBL 36 via Core Engine