iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2238

Identifiers

  • Canonical SMILES: 
    Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(c1)C(=O)NCc1ccc(Cl)c(Cl)c1
  • IUPAC name: 
    N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-[(2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl)methyl]benzamide
  • InChi: 
    InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)
  • InChiKey: 
    ZPVQIJIWGMKMQN-UHFFFAOYSA-N

External links


138319680
CHEMBL4441671
HLJ

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. C6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 2 0 0

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 12.00 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 497.12 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 4.86
TPSA 74.06
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 6 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 9.72
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Cellular assay CETSA MV4-11 MV4-11 pEC50 (half maximal effective concentration, -log10) 7.22
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Cellular assay CETSA K562 K562 pEC50 (half maximal effective concentration, -log10) 7.00
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization 10mer-Thr-FAM pKi (inhibition constant, -log10) 12.00
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 9.97
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay HMT MLL1 pIC50 (half maximal inhibitory concentration, -log10) 7.70
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay HMT MLL2 pIC50 (half maximal inhibitory concentration, -log10) 5.01
10.1016/j.celrep.2019.02.047 C6 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay HMT MLL4 pIC50 (half maximal inhibitory concentration, -log10) 5.29
Ta Structure Name Drugbank ID
0.4619 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide DB08583
0.4560 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide DB06834
0.4525 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE DB07264
0.4521 Losmapimod DB12270
0.4444 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID DB08251
0.4430 Flortaucipir F-18 DB14914
0.4430 Flortaucipir DB15033
0.4363 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione DB07257
0.4340 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE DB08358
0.4337 Vadadustat DB12255
0.4320 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE DB07010
0.4278 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE DB08350
0.4229 Rucaparib DB12332
0.4152 PF-05105679 DB15450
0.4150 EVT-101 DB05956