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Compound Detail

CHEMBL4435547

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COc1cc(C(=O)c2nc(N(C)c3ccccc3)nc3ccsc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435547
Phase Preclinical
Structure Type MOL
InChI Key OMJQKPKQFFXDNY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.72
ALogP
8
HBA
0
HBD
73.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4S
MW 435.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.97 5.97 1068.0 1
HL-60
CHEMBL383
 IC50 5.71 5.71 1959.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1068.0 nM 5.97 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ... 31541870
HL-60 IC50 = 1959.0 nM 5.71 Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ... 31541870

Literature References

PubMed DOI Target Context # Activities
31541870 10.1016/j.ejmech.2019.111679 HL-60 1
31541870 10.1016/j.ejmech.2019.111679 HCT-116 1
31541870 10.1016/j.ejmech.2019.111679 A549 1
31541870 10.1016/j.ejmech.2019.111679 MCF7 1
31541870 10.1016/j.ejmech.2019.111679 HeLa 1

Data from ChEMBL 36 via Core Engine