iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2246

Identifiers

  • Canonical SMILES: 
    O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c1ccc2ncccc2c1
  • IUPAC name: 
    N-{2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}quinoline-6-carboxamide
  • InChi: 
    InChI=1S/C23H23N5O/c29-23(17-6-8-19-16(13-17)5-4-10-24-19)25-18-7-9-20-21(14-18)27-22(26-20)15-28-11-2-1-3-12-28/h4-10,13-14H,1-3,11-12,15H2,(H,25,29)(H,26,27)
  • InChiKey: 
    QUTRNVZMYIGFEF-UHFFFAOYSA-N

External links


168317851

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. 76

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.92 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 385.19 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 3.37
TPSA 75.11
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 76 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.92
Ta Structure Name Drugbank ID
0.5896 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5621 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5548 Glasdegib DB11978
0.5536 Dabigatran DB14726
0.5390 Veliparib DB07232
0.5294 USL-311 DB15265
0.5235 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5203 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5191 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.5163 AMD-070 DB05501
0.5118 Dirlotapide DB11399
0.5114 Fica DB03384
0.5093 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.5092 Delavirdine DB00705
0.5089 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689