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Compound Detail

CHEMBL5560906

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COC(=O)CCCCNC(=O)c1cccc(C2N(c3ccccn3)C(=O)CS2(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560906
Phase Preclinical
Structure Type MOL
InChI Key USSFUXLWWSXWRL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
1.01
ALogP
8
HBA
1
HBD
135.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O6S
MW 446.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 225.0 nM 6.65 Antiproliferative activity against human MNNG/HOS cells assessed as inhibition o... 38232462

Literature References

PubMed DOI Target Context # Activities
38232462 10.1016/j.ejmech.2023.116082 HOS-TE85 1

Data from ChEMBL 36 via Core Engine