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Compound Detail

CHEMBL4458650

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CC(C)(C)OC(=O)Oc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458650
Phase Preclinical
Structure Type MOL
InChI Key GRJPMHCLEGJVJX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
6.07
ALogP
8
HBA
0
HBD
79.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O3S
MW 458.54
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.29

Literature References

PubMed DOI Target Context # Activities
30529546 10.1016/j.ejmech.2018.11.018 Bromodomain-containing protein 4 2
30529546 10.1016/j.ejmech.2018.11.018 MV4-11 1
30529546 10.1016/j.ejmech.2018.11.018 MDA-MB-231 1
30529546 10.1016/j.ejmech.2018.11.018 MM1.S 1

Data from ChEMBL 36 via Core Engine