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Compound Detail

CHEMBL4746691

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O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746691
Phase Preclinical
Structure Type MOL
InChI Key QSYYRWXQKANXFE-XUIWWLCJSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

758.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Br2N4O6Se2
MW 758.18

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.0 7.31 10.0 2
SNU-638
CHEMBL614935
 IC50 7.7 7.7 20.0 1
A549
CHEMBL392
 IC50 7.52 7.52 30.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.22 7.22 60.0 1
MDA-MB-231
CHEMBL400
 IC50 6.8 6.8 160.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.77 6.77 170.0 1
SK-HEP1
CHEMBL614912
 IC50 6.68 6.68 210.0 1
MCF-10A
CHEMBL614321
 IC50 4.79 4.79 16140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10.0 nM 8.0 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33636429
SNU-638 IC50 = 20.0 nM 7.7 Cytotoxicity against human SNU-638 cells assessed as reduction in cell viability... 33636429
A549 IC50 = 30.0 nM 7.52 Cytotoxicity against human A549 cells assessed as reduction in cell viability by... 33636429
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 38851056
MDA-MB-231 IC50 = 160.0 nM 6.8 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 33636429
Histone deacetylase 1 IC50 = 170.0 nM 6.77 Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... 38851056
SK-HEP1 IC50 = 210.0 nM 6.68 Cytotoxicity against human SK-HEP1 cells assessed as reduction in cell viability... 33636429
HCT-116 IC50 = 240.0 nM 6.62 Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... 38851056
MCF-10A IC50 = 16140.0 nM 4.79 Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... 33636429

Literature References

PubMed DOI Target Context # Activities
38851056 10.1016/j.ejmech.2024.116541 HCT-116 16
33636429 10.1016/j.bmc.2021.116072 Unchecked 5
38851056 10.1016/j.ejmech.2024.116541 Histone deacetylase 6 3
33636429 10.1016/j.bmc.2021.116072 Histone-lysine N-methyltransferase, H3 lysine-79 specific 2
33636429 10.1016/j.bmc.2021.116072 A549 1
33636429 10.1016/j.bmc.2021.116072 HCT-116 1
33636429 10.1016/j.bmc.2021.116072 MDA-MB-231 1
33636429 10.1016/j.bmc.2021.116072 SK-HEP1 1
33636429 10.1016/j.bmc.2021.116072 SNU-638 1
33636429 10.1016/j.bmc.2021.116072 MCF-10A 1
38851056 10.1016/j.ejmech.2024.116541 EBC-1 1
38851056 10.1016/j.ejmech.2024.116541 Class 1 histone deacetylase 1
38851056 10.1016/j.ejmech.2024.116541 Histone deacetylase 1 1
38851056 10.1016/j.ejmech.2024.116541 ADMET 1
38851056 10.1016/j.ejmech.2024.116541 Unchecked 1

Data from ChEMBL 36 via Core Engine