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Compound Detail

CHEMBL3314696

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Oc1ccccc1[Se][Se]c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314696
Phase Preclinical
Structure Type MOL
InChI Key WXLMISPTCQITOI-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10O2Se2
MW 344.13

Activity Summary

IC50 5 meas. best 4.85
Ki 4 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.23 5.23 5900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.85 4.675 14000.0 4
HT-29
CHEMBL384
 IC50 4.64 4.64 23000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.62 4.62 23700.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.58 4.58 26600.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.53 4.53 29600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 5900.0 nM 5.23 Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15... 28302505
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 24961641
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Cytotoxicity against human OVCAR5 cells after 48 hrs by MTT assay 24961641
HT-29 IC50 = 23000.0 nM 4.64 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 24961641
Carbonic anhydrase 2 Ki = 23700.0 nM 4.62 Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15... 28302505
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 24961641
Carbonic anhydrase 4 Ki = 26600.0 nM 4.58 Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated f... 28302505
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Cytotoxicity against human 786-O cells after 48 hrs by MTT assay 24961641
Carbonic anhydrase 1 Ki = 29600.0 nM 4.53 Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15... 28302505

Literature References

PubMed DOI Target Context # Activities
24961641 10.1016/j.bmcl.2014.05.075 NON-PROTEIN TARGET 4
24961641 10.1016/j.bmcl.2014.05.075 HT-29 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 1 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 9 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 7 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 4 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine