iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2248

Identifiers

  • Canonical SMILES: 
    Cn1ncc2ccc(cc12)C(=O)Nc1ccc2[nH]c(CN3CCCCC3)nc2c1
  • IUPAC name: 
    1-methyl-N-{2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}-1H-indazole-6-carboxamide
  • InChi: 
    InChI=1S/C22H24N6O/c1-27-20-11-15(5-6-16(20)13-23-27)22(29)24-17-7-8-18-19(12-17)26-21(25-18)14-28-9-3-2-4-10-28/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,24,29)(H,25,26)
  • InChiKey: 
    PHMHELWDYJYWSO-UHFFFAOYSA-N

External links


168317849

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. 78

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.68 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 388.20 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.66
TPSA 80.04
RB 4
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 78 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
0.5580 Dabigatran DB14726
0.5316 Granisetron DB00889
0.5309 Glasdegib DB11978
0.5089 USL-311 DB15265
0.5063 Veliparib DB07232
0.5030 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5029 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5000 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5000 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5000 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4974 Nemorexant DB15031
0.4971 Atevirdine DB12264
0.4904 Facinicline DB05586
0.4857 FR236913 DB02830
0.4832 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269