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Compound Detail

CHEMBL5564974

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O=C(NCCCCc1ccccc1)c1cccc(C2N(c3ncccc3O)C(=O)CS2(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564974
Phase Preclinical
Structure Type MOL
InChI Key TYKAEHPXOCYMJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.40
ALogP
7
HBA
2
HBD
129.6
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 C24H24N4O5S
MW 480.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 45.0 nM 7.35 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