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Compound Detail

CHEMBL5422449

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Cc1ccc(S(=O)(=O)n2cc(Cc3cc(C)c(O)c(C)c3)c3cc([N+](=O)[O-])ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422449
Phase Preclinical
Structure Type MOL
InChI Key DFAFUDAUZSLLOV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.01
ALogP
6
HBA
1
HBD
102.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O5S
MW 450.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 4.71 4.71 19700.0 1
U-87 MG
CHEMBL614247
 IC50 4.63 4.63 23170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GL261 IC50 = 19700.0 nM 4.71 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443
U-87 MG IC50 = 23170.0 nM 4.63 Anti-proliferative activity against human U-87 MG cells assessed as cell viabili... 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