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Compound Detail

CHEMBL5408112

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COc1c(C)cc(Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408112
Phase Preclinical
Structure Type MOL
InChI Key FCFNZQWPEXQAIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
5.40
ALogP
4
HBA
0
HBD
48.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO3S
MW 419.55
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GL261 IC50 = 100000.0 nM 4.0 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443

Literature References

PubMed DOI Target Context # Activities
37861443 10.1021/acs.jmedchem.3c01090 U-87 MG 1
37861443 10.1021/acs.jmedchem.3c01090 GL261 1

Data from ChEMBL 36 via Core Engine