iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2410

Identifiers

  • Canonical SMILES: 
    CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)c[nH]1)C(O)=O
  • IUPAC name: 
    (2S)-2-[(4-chloro-1H-pyrrol-2-yl)formamido]-5,5-dimethylhexanoic acid
  • InChi: 
    InChI=1S/C13H19ClN2O3/c1-13(2,3)5-4-9(12(18)19)16-11(17)10-6-8(14)7-15-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1
  • InChiKey: 
    YQXNFQSYQSGCSK-VIFPVBQESA-N

External links


162651172
CHEMBL4751566

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Sortilin / Progranulin 7.05 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 286.11 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.70
TPSA 85.02
RB 6
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.bmcl.2020.127403 22 SORT
Q99523 		NEUT
P30990 		Biochemical assay HTRF pIC50 (half maximal inhibitory concentration, -log10) 7.05
10.1016/j.bmcl.2020.127403 22 SORT
Q99523 		NEUT
P30990 		Cellular assay Progranulin uptake HEK293 pIC50 (half maximal inhibitory concentration, -log10) 6.54
Ta Structure Name Drugbank ID
0.5755 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5380 CP-320626 DB03383
0.5355 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.5074 CP-526423 DB02089
0.4970 Saquinavir DB01232
0.4852 Telinavir DB12178
0.4848 Delanzomib DB11956
0.4762 FG-2216 DB08687
0.4747 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.4737 DCFPyL F-18 DB14805
0.4636 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.4531 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07199
0.4527 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE DB07112
0.4511 Iofolastat I-123 DB12514
0.4504 Furoyl-Leucine DB02215