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Compound Detail

CHEMBL203704

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CS(=O)(=O)Nc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203704
Phase Preclinical
Structure Type MOL
InChI Key LNDPAVKKTZVBOH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
3.59
ALogP
10
HBA
3
HBD
140.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O5S
MW 480.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

EC50 1 meas. best 7.15
IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 7.15 7.15 71.0 1
Tubulin
CHEMBL2095182
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 71.0 nM 7.15 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 3800.0 nM 5.42 Inhibition of tubulin polymerization 16377187

Literature References

PubMed DOI Target Context # Activities
16377187 10.1016/j.bmcl.2005.11.094 Tubulin 1
16377187 10.1016/j.bmcl.2005.11.094 A-431 1

Data from ChEMBL 36 via Core Engine