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Compound Detail

CHEMBL5595766

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COc1cc(S(=O)(=O)N(CC#N)c2ccc3c(c2)C=CC3CC#N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595766
Phase Preclinical
Structure Type MOL
InChI Key PAOWFYJTTCJZQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.46
ALogP
7
HBA
0
HBD
112.7
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 C22H21N3O5S
MW 439.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.01 6.01 974.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 974.0 nM 6.01 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