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Compound Detail

CHEMBL4573023

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COc1cc(C(=O)c2nc(Nc3cccc(C)c3)nc3ccsc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573023
Phase Preclinical
Structure Type MOL
InChI Key BUROZOFNLKDTCT-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.00
ALogP
8
HBA
1
HBD
82.6
PSA (Ų)
0.41
QED
1
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 -1.15

Activity Summary

IC50 10 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.47 7.375 34.1 2
HL-60
CHEMBL383
 IC50 7.41 7.41 38.7 2
HCT-116
CHEMBL394
 IC50 7.23 7.025 58.4 2
A549
CHEMBL392
 IC50 6.98 6.975 105.6 2
MCF7
CHEMBL387
 IC50 6.71 6.71 196.3 1
Tubulin
CHEMBL2111354
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 34.1 nM 7.47 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTS ... 31541870
HL-60 IC50 = 38.7 nM 7.41 Antiproliferative activity against human HL60 cells incubated for 48 hrs by MTS ... 31541870
HL-60 IC50 = 39.0 nM 7.41 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 35635956
HeLa IC50 = 53.0 nM 7.28 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 35635956
HCT-116 IC50 = 58.4 nM 7.23 Antiproliferative activity against human HCT116 cells incubated for 48 hrs by MT... 31541870
A549 IC50 = 105.6 nM 6.98 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTS ... 31541870
A549 IC50 = 106.0 nM 6.97 Antiproliferative activity against human A549 cells assessed as reduction in cel... 35635956
HCT-116 IC50 = 151.0 nM 6.82 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 35635956
MCF7 IC50 = 196.3 nM 6.71 Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTS ... 31541870
Tubulin IC50 = 4100.0 nM 5.39 Inhibition of pig brain tubulin polymerization by spectrophotometric method 31541870

Literature References

PubMed DOI Target Context # Activities
31541870 10.1016/j.ejmech.2019.111679 HeLa 42
31541870 10.1016/j.ejmech.2019.111679 Tubulin 3
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
35635956 10.1016/j.ejmech.2022.114466 HL-60 1
35635956 10.1016/j.ejmech.2022.114466 HCT-116 1
35635956 10.1016/j.ejmech.2022.114466 A549 1
35635956 10.1016/j.ejmech.2022.114466 HeLa 1

Data from ChEMBL 36 via Core Engine