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Compound Detail

CHEMBL5420275

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COc1ccc2c(Cc3cc(C)c(O)c(C)c3)cn(S(=O)(=O)c3ccc(C)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420275
Phase Preclinical
Structure Type MOL
InChI Key WZZXMLBYQHQMME-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.11
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO4S
MW 435.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.98 4.98 10440.0 1
GL261
CHEMBL4483239
 IC50 4.41 4.41 38530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 10440.0 nM 4.98 Anti-proliferative activity against human U-87 MG cells assessed as cell viabili... 37861443
GL261 IC50 = 38530.0 nM 4.41 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