iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2232

Identifiers

  • Canonical SMILES: 
    Nc1nccn1NCCCOc1ccc(Cl)cc1Cl
  • IUPAC name: 
    N1-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazole-1,2-diamine
  • InChi: 
    InChI=1S/C12H14Cl2N4O/c13-9-2-3-11(10(14)8-9)19-7-1-4-17-18-6-5-16-12(18)15/h2-3,5-6,8,17H,1,4,7H2,(H2,15,16)
  • InChiKey: 
    JOKJIZLKSTZFLF-UHFFFAOYSA-N

External links


168317724
HH7

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. C1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 4.18 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 300.05 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 1.88
TPSA 66.35
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 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 C1 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization FITC-MLL1 pKi (inhibition constant, -log10) 4.18
Ta Structure Name Drugbank ID
0.4727 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE DB08509
0.4706 Clorgiline DB04017
0.4434 Cloranolol DB13508
0.4352 Bupranolol DB08808
0.3985 Climbazole DB15580
0.3729 (S)-carazolol DB07543
0.3729 Pindolol DB00960
0.3711 Chlorphenesin DB00856
0.3663 Dexpropranolol DB03322
0.3663 Propranolol DB00571
0.3628 Prenalterol DB13777
0.3578 Chlorphenesin carbamate DB14656
0.3514 Oxprenolol DB01580
0.3486 Pramocaine DB09345
0.3473 Bosutinib DB06616