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Compound Detail

CHEMBL389169

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COC(=O)c1[nH]c2ccccc2c1Sc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389169
Phase Preclinical
Structure Type MOL
InChI Key NQHMWHKZHTUIMC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.13
ALogP
6
HBA
1
HBD
69.8
PSA (Ų)
0.66
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 C19H19NO5S
MW 373.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.6 7.6 25.0 2
Tubulin
CHEMBL2095182
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25.0 nM 7.6 Growth inhibition of human MCF7 cells assessed as G2/M DNA content after 48 hrs 15566282
MCF7 IC50 = 25.0 nM 7.6 Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay 19601594
Tubulin IC50 = 2900.0 nM 5.54 Inhibition of tubulin polymerization 15566282
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of tubulin polymerization after 20 mins by spectrophotometry 19601594

Literature References

PubMed DOI Target Context # Activities
15566282 10.1021/jm049360d Tubulin 2
19601594 10.1021/jm900016t Unchecked 2
15566282 10.1021/jm049360d MCF7 1
17497841 10.1021/jm061479u Tubulin 1
19601594 10.1021/jm900016t MCF7 1

Data from ChEMBL 36 via Core Engine