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Compound Detail

CHEMBL2313481

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COc1cc(Sc2c(-c3ccc4ncccc4c3)[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313481
Phase Preclinical
Structure Type MOL
InChI Key RCGKGVABZNDRIR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
6.56
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3S
MW 442.54
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.05 6.05 900.0 1
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
MCF7 IC50 = 900.0 nM 6.05 Cytotoxicity against human MCF7 cells assessed as growth inhibition by trypan bl... 23214452
Tubulin IC50 = 4000.0 nM 5.4 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins b... 23214452

Literature References

PubMed DOI Target Context # Activities
23214452 10.1021/jm3013097 Tubulin 2
23214452 10.1021/jm3013097 MCF7 1

Data from ChEMBL 36 via Core Engine