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Compound Detail

CHEMBL4454439

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c1ccc(Oc2ccc(-c3ccsc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454439
Phase Preclinical
Structure Type MOL
InChI Key ZRZGPFREXUARCH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
4.00
ALogP
4
HBA
0
HBD
35.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2OS
MW 254.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.38

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 Huh-7 1
30655216 10.1016/j.bmcl.2018.12.050 Caco-2 1
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-231 1
30655216 10.1016/j.bmcl.2018.12.050 HCT-116 1
30655216 10.1016/j.bmcl.2018.12.050 PC-3 1
30655216 10.1016/j.bmcl.2018.12.050 NCI-H727 1
30655216 10.1016/j.bmcl.2018.12.050 HaCaT 1
30655216 10.1016/j.bmcl.2018.12.050 Fibroblast 1

Data from ChEMBL 36 via Core Engine