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Compound Detail

CHEMBL347182

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

Basic Information

ChEMBL ID CHEMBL347182
Phase Preclinical
Structure Type MOL
InChI Key OQNXQFMAEZAEKM-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.50
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
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 0.74

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin beta chain
CHEMBL3394
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin beta chain IC50 = 2100.0 nM 5.68 Inhibitory effect on the polymerization of purified bovine brain tubulin. 2299625

Literature References

PubMed DOI Target Context # Activities
2299625 10.1021/jm00164a015 Tubulin beta chain 1

Data from ChEMBL 36 via Core Engine