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Compound Detail

CHEMBL4442788

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c1cc(-c2ccc(N3CCOCC3)nn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442788
Phase Preclinical
Structure Type MOL
InChI Key CSIXHLNIMOYWPM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.04
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3OS
MW 247.32
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -3.17

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