iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2236

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(Cn2ccnc2)o1
  • IUPAC name: 
    5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
  • InChi: 
    InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
  • InChiKey: 
    NNJVURHBCVIUHK-UHFFFAOYSA-N

External links


3154177
CHEMBL5198324
HLP

External search

Bibliography (1)

Publication Name
Aho Erin R., Wang Jing, Gogliotti Rocco D., Howard Gregory C., Phan Jason, Acharya Pankaj, Macdonald Jonathan D., Cheng Ken, Lorey Shelly L., Lu Bin, Wenzel Sabine, Foshage Audra M., Alvarado Joseph, Wang Feng, Shaw J. Grace, Zhao Bin, Weissmiller April M., Thomas Lance R., Vakoc Christopher R., Hall Matthew D., Hiebert Scott W., Liu Qi, Stauffer Shaun R., Fesik Stephen W., Tansey William P.. . Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity Cell Reports. C4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 3.82 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 192.05 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP -0.58
TPSA 71.09
RB 3
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.celrep.2019.02.047 C4 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization FITC-MLL1 pKi (inhibition constant, -log10) 3.82
Ta Structure Name Drugbank ID
0.4639 5-(hydroxymethyl)-2-furaldehyde DB12298
0.4059 1-benzylimidazole DB04581
0.4016 5-(2-CHLOROBENZYL)-2-FUROIC ACID DB07308
0.4000 Furoyl-Leucine DB02215
0.3889 1-(biphenyl-4-ylmethyl)-1H-imidazole DB08369
0.3833 Ozagrel DB12017
0.3826 Bifonazole DB04794
0.3750 Clotrimazole DB00257
0.3732 5-(2-chlorophenyl)furan-2-carbohydrazide DB08757
0.3684 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid DB02909
0.3676 Liarozole DB13066
0.3623 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID DB07758
0.3548 Flutrimazole DB13425
0.3406 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID DB07759
0.3380 5-(2-METHOXYPHENYL)-2-FUROIC ACID DB07407