UBENIMEX

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII I0J33N5627

Structure

InChI Key VGGGPCQERPFHOB-RDBSUJKOSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N2O4
Molecular Weight 308.38
AlogP 0.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 112.65
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 5-800 - 0.5-320 77.6-100
Enzyme Protease Metallo protease Metallo protease MF clan Metallo protease M17 family
- 0.5 - 0.6-500 -
Enzyme Protease Metallo protease Metallo protease MH clan Metallo protease M28 family Metallo protease M28A subfamily
- - - 1.6 -
Enzyme
- 5-800 - 0.5-320 6-98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10.9-31.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 0.5 - 500 -
Homo sapiens
- 266-800 - 320 10.9-100
Mus musculus
- - - - 50-75.9
Oryctolagus cuniculus
- 5 - - -
Plasmodium falciparum
900 8-478 - 190 29-97
Plasmodium falciparum 3D7
- - - - 6-98
Rattus norvegicus
- 300 - - -
Streptomyces olivoreticuli
- - - 20 -
Sus scrofa
- - - 0.5-0.6 -
Vibrio proteolyticus
- 1.6 - 1.6 -

Cross References

Resources Reference
ChEMBL CHEMBL29292
DrugBank DB03424
DrugCentral 2787
FDA SRS I0J33N5627
PDB BES
PubChem 72172
SureChEMBL SCHEMBL7944
ZINC ZINC000001542895
CONTENTS