iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2245

Identifiers

  • Canonical SMILES: 
    COc1ccc(cc1)C(=O)Nc1ccc2[nH]c(CN3CCCCC3)nc2c1
  • IUPAC name: 
    4-methoxy-N-{2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}benzamide
  • InChi: 
    InChI=1S/C21H24N4O2/c1-27-17-8-5-15(6-9-17)21(26)22-16-7-10-18-19(13-16)24-20(23-18)14-25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,26)(H,23,24)
  • InChiKey: 
    UBZJCXABCHMMKH-UHFFFAOYSA-N

External links


168317852

External search

Bibliography (1)

Publication Name
Moustakim Moses, Christott Thomas, Monteiro Octovia P., Bennett James, Giroud Charline, Ward Jennifer, Rogers Catherine M., Smith Paul, Panagakou Ioanna, Díaz-Sáez Laura, Felce Suet Ling, Gamble Vicki, Gileadi Carina, Halidi Nadia, Heidenreich David, Chaikuad Apirat, Knapp Stefan, Huber Kilian V. M., Farnie Gillian, Heer Jag, Manevski Nenad, Poda Gennady, Al-awar Rima, Dixon Darren J., Brennan Paul E., Fedorov Oleg. . Discovery of an MLLT1/3 YEATS Domain Chemical Probe Angewandte Chemie International Edition. 74

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.19 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 364.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.06
TPSA 71.45
RB 5
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
10.1002/anie.201810617 74 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.19
Ta Structure Name Drugbank ID
0.5563 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5462 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.5399 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.5276 Atevirdine DB12264
0.5260 Glasdegib DB11978
0.5246 Nemorexant DB15031
0.5241 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5241 Encainide DB01228
0.5115 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5115 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.5101 Veliparib DB07232
0.5101 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide DB08697
0.5088 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.5061 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5028 Dabigatran DB14726