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Compound Detail

CHEMBL3747547

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O=C(O)CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747547
Phase Preclinical
Structure Type MOL
InChI Key ZWUGRTCJUIKUIN-UHFFFAOYSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

514.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O6Se2
MW 514.25

Activity Summary

EC50 9 meas. best 5.66
IC50 3 meas.
Ki 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.66 5.66 2210.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.5 5.3271 3150.0 7
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 Ki 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2210.0 nM 5.66 Antiviral activity against nevirapine-resistant SIV mac251 infected in human MT4... 26613134
Human immunodeficiency virus 1 EC50 = 3150.0 nM 5.5 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 26613134
Human immunodeficiency virus 1 EC50 = 3300.0 nM 5.48 Antiviral activity against ritonavir-resistant HIV1 3B/RIT infected in human MT4... 26613134
Human immunodeficiency virus 2 EC50 = 3500.0 nM 5.46 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot... 26613134
Human immunodeficiency virus 1 EC50 = 3510.0 nM 5.46 Antiviral activity against NNRTI-resistant HIV1 RES056 harboring reverse transcr... 26613134
Human immunodeficiency virus 1 EC50 = 3440.0 nM 5.46 Antiviral activity against NRTI/NNRTI-resistant HIV1 L6 harboring reverse transc... 26613134
Human immunodeficiency virus 1 EC50 = 4510.0 nM 5.35 Antiviral activity against AZT-resistant HIV1 ADP/141 harboring reverse transcri... 26613134
Human immunodeficiency virus 1 EC50 = 6430.0 nM 5.19 Antiviral activity against ritonavir-resistant HIV1 B12 harboring reverse transc... 26613134
Unchecked Ki = 10300.0 nM 4.99 Steady state inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as ... 27524377
Human immunodeficiency virus 1 EC50 = 14100.0 nM 4.85 Antiviral activity against HIV1 3B persistently infected in HUT78 cells assessed... 26613134

Literature References

PubMed DOI Target Context # Activities
26613134 10.1021/acs.jmedchem.5b01183 Human immunodeficiency virus 1 11
26613134 10.1021/acs.jmedchem.5b01183 Unchecked 10
27524377 10.1021/acs.jmedchem.6b00986 Urease subunit alpha/Urease subunit beta 4
27524377 10.1021/acs.jmedchem.6b00986 Unchecked 3
26613134 10.1021/acs.jmedchem.5b01183 Human immunodeficiency virus 2 1
26613134 10.1021/acs.jmedchem.5b01183 MT4 1
26613134 10.1021/acs.jmedchem.5b01183 HuT78 1
26613134 10.1021/acs.jmedchem.5b01183 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine