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Compound Detail

CHEMBL4533893

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COc1cc(-c2n[nH]cc2-c2ccc(SC)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533893
Phase Preclinical
Structure Type MOL
InChI Key TWTUGBFTQJEUEO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.49
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O3S
MW 356.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

IC50 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.54 7.54 28.7 1
SEM
CHEMBL4296493
 IC50 7.52 7.52 30.1 1
HL-60
CHEMBL383
 IC50 7.39 7.39 40.9 1
HT-29
CHEMBL384
 IC50 7.29 7.29 51.3 1
Tubulin
CHEMBL2094134
 IC50 6.24 6.24 570.0 1
MDA-MB-231
CHEMBL400
 IC50 5.44 5.44 3650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 28.7 nM 7.54 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
SEM IC50 = 30.1 nM 7.52 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
HL-60 IC50 = 40.9 nM 7.39 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
HT-29 IC50 = 51.3 nM 7.29 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
Tubulin IC50 = 570.0 nM 6.24 Inhibition of bovine brain tubulin assembly using GTP as substrate incubated for... 31400707
MDA-MB-231 IC50 = 3650.0 nM 5.44 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31400707

Literature References

PubMed DOI Target Context # Activities
31400707 10.1016/j.ejmech.2019.111577 Tubulin 3
31400707 10.1016/j.ejmech.2019.111577 HeLa 1
31400707 10.1016/j.ejmech.2019.111577 HT-29 1
31400707 10.1016/j.ejmech.2019.111577 MCF7 1
31400707 10.1016/j.ejmech.2019.111577 MDA-MB-231 1
31400707 10.1016/j.ejmech.2019.111577 HL-60 1
31400707 10.1016/j.ejmech.2019.111577 SEM 1

Data from ChEMBL 36 via Core Engine