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Compound Detail

CHEMBL193313

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COc1cc(S(=O)(=O)c2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193313
Phase Preclinical
Structure Type MOL
InChI Key GJEOVLOAQBMXCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.69
ALogP
11
HBA
1
HBD
140.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O6S
MW 451.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 4.16 4.16 68800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 68800.0 nM 4.16 Inhibitory concentration against SKBr3 cell line 15828828

Literature References

PubMed DOI Target Context # Activities
15828828 10.1021/jm049012b Heat shock protein HSP 90-alpha 1
15828828 10.1021/jm049012b Heat shock protein HSP90 1
15828828 10.1021/jm049012b SK-BR-3 1

Data from ChEMBL 36 via Core Engine