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Compound Detail

CHEMBL61573

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COc1cc2c(c(O)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61573
Phase Preclinical
Structure Type MOL
InChI Key QWAPKPXETOORJN-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
2.98
ALogP
6
HBA
3
HBD
95.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO5S
MW 387.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.86

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 4000.0 nM 5.4 In vitro inhibition of mammalian tubulin polymerization by 50% 9599244

Literature References

PubMed DOI Target Context # Activities
9599244 10.1021/jm980007f DNA topoisomerase II 1
9599244 10.1021/jm980007f Tubulin 1

Data from ChEMBL 36 via Core Engine