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Compound Detail

CHEMBL2288414

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C=CCC(F)(F)c1ccc(C(C)S(C)(=O)=NC#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2288414
Phase Preclinical
Structure Type MOL
InChI Key OAFRETJEXRDORT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.39
ALogP
4
HBA
0
HBD
66.1
PSA (Ų)
0.62
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 C13H15F2N3OS
MW 299.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

Ki 2 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.91 6.125 122.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 122.0 nM 6.91 Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach ... 23112103
Unchecked Ki = 4571.0 nM 5.34 Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) m... 23112103

Literature References

PubMed DOI Target Context # Activities
23112103 10.1002/ps.3413 Unchecked 2
23112103 10.1002/ps.3413 Myzus persicae 1

Data from ChEMBL 36 via Core Engine