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Compound Detail

CHEMBL5595685

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COc1cc(S(=O)(=O)N(CC(N)=O)c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595685
Phase Preclinical
Structure Type MOL
InChI Key XLLHFPRCNDZAIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
1.88
ALogP
7
HBA
1
HBD
113.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O6S
MW 433.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.56 6.56 275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 275.0 nM 6.56 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 HeLa 1

Data from ChEMBL 36 via Core Engine