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Compound Detail

CHEMBL498216

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COc1ccc(Nc2ncnc3ccsc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498216
Phase Preclinical
Structure Type MOL
InChI Key PZVCGOMCROCMCY-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
3.44
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.78
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 C13H11N3OS
MW 257.32
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.79

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
19464890 10.1016/j.bmcl.2009.04.145 T47D 1
19464890 10.1016/j.bmcl.2009.04.145 NCI-H1299 1
33652352 10.1016/j.ejmech.2021.113265 High affinity nerve growth factor receptor 1
33652352 10.1016/j.ejmech.2021.113265 KM12 1

Data from ChEMBL 36 via Core Engine