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Quick search ChEMBL 36
Compound Detail

CHEMBL541198

DIMETHYLGLIOTOXIN
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CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=CC3O)C[C@@]2(SC)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541198
Name DIMETHYLGLIOTOXIN
Phase Preclinical
Structure Type MOL
InChI Key OVBAGMZLGLXSBN-RINZNRNDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
0.03
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2O4S2
MW 356.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.82

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 41000.0 nM 4.39 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 19256529

Literature References

PubMed DOI Target Context # Activities
19256529 10.1021/np800700e KB 1
19256529 10.1021/np800700e K562 1
19256529 10.1021/np800700e MCF7 1
19256529 10.1021/np800700e PC-12 1

Data from ChEMBL 36 via Core Engine