iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2250

Identifiers

  • Canonical SMILES: 
    C[C@H]1C[C@@H](C)CN(Cc2nc3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3[nH]2)C1
  • IUPAC name: 
    N-(2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-1H-1,3-benzodiazol-5-yl)-1-methyl-1H-indazole-5-carboxamide
  • InChi: 
    InChI=1S/C24H28N6O/c1-15-8-16(2)13-30(12-15)14-23-27-20-6-5-19(10-21(20)28-23)26-24(31)17-4-7-22-18(9-17)11-25-29(22)3/h4-7,9-11,15-16H,8,12-14H2,1-3H3,(H,26,31)(H,27,28)/t15-,16+
  • InChiKey: 
    TZKBYUXIHFAKIW-IYBDPMFKSA-N

External links


168317846

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. 82

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.24 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 416.23 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.39
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 82 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.24
Ta Structure Name Drugbank ID
0.5682 Dabigatran DB14726
0.5414 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5394 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5316 Glasdegib DB11978
0.5302 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5276 USL-311 DB15265
0.5238 Atevirdine DB12264
0.5220 Niraparib DB11793
0.5176 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.5084 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5084 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4973 Ribociclib DB11730
0.4968 Veliparib DB07232
0.4965 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4914 Delavirdine DB00705