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Compound Detail

CHEMBL1765797

MERBARONE
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O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765797
Name MERBARONE
Phase Preclinical
Structure Type MOL
InChI Key JARCFMKMOFFIGZ-UHFFFAOYSA-N
8
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-0.23
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9N3O3S
MW 263.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.26

Activity Summary

IC50 20 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 5.93 5.93 1166.0 1
Solute carrier family 22 member 12
CHEMBL6120
 IC50 5.27 5.27 5400.0 2
MT4
CHEMBL388
 IC50 4.92 4.92 12000.0 1
DU-145
CHEMBL613508
 IC50 4.72 4.72 18900.0 2
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 4.58 4.47 26000.0 4
A549
CHEMBL392
 IC50 4.4 4.4 40000.0 2
HeLa
CHEMBL399
 IC50 4.36 4.26 43800.0 3
MCF7
CHEMBL387
 IC50 4.21 4.145 61600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1166.0 nM 5.93 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Solute carrier family 22 member 12 IC50 = 5400.0 nM 5.27 Cellular Uptake Assay : URAT1 (SLC22A12) activity was evaluated in a cellular up... -
Solute carrier family 22 member 12 IC50 = 5400.0 nM 5.27 Inhibition of human URAT1 30769179
MT4 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MT4 cells 24063907
DU-145 IC50 = 18900.0 nM 4.72 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 29077404
DU-145 IC50 = 18900.0 nM 4.72 Antiproliferative activity against human DU145 cells by MTT assay 32196342
DNA topoisomerase 2-alpha IC50 = 26000.0 nM 4.58 Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain base... 32196342
DNA topoisomerase 2-alpha IC50 = 32000.0 nM 4.5 Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR3... 24063907
DNA topoisomerase 2-alpha IC50 = 40000.0 nM 4.4 Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHO... 21391686
A549 IC50 = 40000.0 nM 4.4 Antiproliferative activity against human A549 cells by MTT assay 32196342
DNA topoisomerase 2-alpha IC50 = 40000.0 nM 4.4 Inhibition of human topo2alpha by plasmid relaxation assay 32196342
A549 IC50 = 40000.0 nM 4.4 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 29077404
HeLa IC50 = 43800.0 nM 4.36 Cytotoxicity against human HeLa cells 24063907
MCF7 IC50 = 61600.0 nM 4.21 Cytotoxicity against human MCF7 cells 24063907
HeLa IC50 = 62300.0 nM 4.21 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29077404
HeLa IC50 = 62300.0 nM 4.21 Antiproliferative activity against human HeLa cells by MTT assay 32196342
MCF7 IC50 = 83900.0 nM 4.08 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29077404

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
32196342 10.1021/acs.jmedchem.9b01760 DNA topoisomerase 2-alpha 2
28040393 10.1016/j.bmcl.2016.12.040 DNA topoisomerase 2-alpha 2
29077404 10.1021/acs.jmedchem.7b01388 DNA topoisomerase 2-alpha 2
29077404 10.1021/acs.jmedchem.7b01388 HeLa 1
32196342 10.1021/acs.jmedchem.9b01760 A549 1
32196342 10.1021/acs.jmedchem.9b01760 DU-145 1
32196342 10.1021/acs.jmedchem.9b01760 HeLa 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
29077404 10.1021/acs.jmedchem.7b01388 DU-145 1
29077404 10.1021/acs.jmedchem.7b01388 A549 1
29077404 10.1021/acs.jmedchem.7b01388 MCF7 1
21391686 10.1021/jm101532u DNA topoisomerase 2-alpha 1
29077404 10.1021/acs.jmedchem.7b01388 Unchecked 1
24063907 10.1016/j.bmc.2013.08.056 DNA topoisomerase 2-alpha 1
24063907 10.1016/j.bmc.2013.08.056 MT4 1
24063907 10.1016/j.bmc.2013.08.056 HeLa 1

Data from ChEMBL 36 via Core Engine