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Compound Detail

CHEMBL5591026

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COc1cc(S(=O)(=O)N(Cc2ccc(N)cc2)c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5591026
Phase Preclinical
Structure Type MOL
InChI Key CMRFWJCUXZFFMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.18
ALogP
7
HBA
1
HBD
96.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O5S
MW 481.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.33 6.33 464.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 464.0 nM 6.33 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