Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5552962

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cccc(N2C(=O)C[S+]([O-])C2c2cccc(C(=O)NCCCCc3ccccc3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5552962
Phase Preclinical
Structure Type MOL
InChI Key KBSVGDQSBFVWOZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.54
ALogP
3
HBA
1
HBD
72.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O3S
MW 460.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HOS-TE85
CHEMBL614038
 IC50 6.75 6.75 177.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HOS-TE85 IC50 = 177.0 nM 6.75 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