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Compound Detail

CHEMBL295520

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COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295520
Phase Preclinical
Structure Type MOL
InChI Key RGFRRSAKSAXXGF-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.24
ALogP
7
HBA
2
HBD
101.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO6S
MW 443.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.82

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin alpha chain
CHEMBL3658
 IC50 5.77 5.77 1698.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin alpha chain IC50 = 1698.24 nM 5.77 Inhibition of tubulin polymerization interacting at the colchicine binding site. 10649972

Literature References

PubMed DOI Target Context # Activities
10649972 10.1021/jm990333a Tubulin alpha chain 1

Data from ChEMBL 36 via Core Engine