iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2412

Identifiers

  • Canonical SMILES: 
    CC(C)(C)c1cc(C(O)=O)n(Cc2ccccc2)n1
  • IUPAC name: 
    1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
  • InChi: 
    InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
  • InChiKey: 
    IJXYLILRNVOJNF-UHFFFAOYSA-N

External links


2744515
CHEMBL4748685
UMJ

External search

Bibliography (1)

Publication Name
Stachel Shawn J., Ginnetti Anthony T., Johnson Scott A., Cramer Paige, Wang Yi, Bukhtiyarova Marina, Krosky Daniel, Stump Craig, Hurzy Danielle M., Schlegel Kelly-Ann, Cooke Andrew J., Allen Samantha, O'Donnell Gregory, Ziebell Michael, Parthasarathy Gopal, Getty Krista L., Ho Thu, Ou Yangsi, Jovanovska Aneta, Carroll Steve S., Pausch Mark, Lumb Kevin, Mosser Scott D., Voleti Bhavya, Klein Daniel J., Soisson Stephen M., Zerbinatti Celina, Coleman Paul J.. . Identification of potent inhibitors of the sortilin-progranulin interaction Bioorganic & Medicinal Chemistry Letters. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Sortilin / Progranulin 5.70 Huntington disease , Alzheimer disease, familial early-onset, with coexisting amyloid and prion pathology , parkinson disease 3, autosomal dominant , parkinson disease 12 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 258.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 3.63
TPSA 57.95
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2020.127403 2 SORT
Q99523 		NEUT
P30990 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.5676 Lonidamine DB06266
0.5200 Bindarit DB12739
0.4560 MK-0893 DB12044
0.4381 Darolutamide DB12941
0.4278 PF-05175157 DB12096
0.4247 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL DB07712
0.4224 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08699
0.4188 Palovarotene DB12320
0.4121 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL DB08461
0.4110 Etomidate DB00292
0.4096 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE DB08035
0.4067 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER DB07051
0.4040 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester DB03183
0.4000 123I-iodometomidate DB13021
0.3937 TAS-116 DB14876