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Compound Detail

CHEMBL555514

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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(OC(=O)c1ccncc1)CC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555514
Phase Preclinical
Structure Type MOL
InChI Key WNOUNTAWOJOWKP-UHFFFAOYSA-N
Parent Compound CHEMBL173511
Active Moiety CHEMBL173511
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.70
ALogP
8
HBA
0
HBD
84.0
PSA (Ų)
0.37
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 C26H26ClNO6S
MW 516.02
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.65

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 970.0 nM 6.01 Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... 9083485

Literature References

PubMed DOI Target Context # Activities
9083485 10.1021/jm960663k Tubulin 1

Data from ChEMBL 36 via Core Engine