iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2254

Identifiers

  • Canonical SMILES: 
    COCC1CCCN1Cc1nc2cc(NC(=O)c3ccc4n(C)ncc4c3)ccc2[nH]1
  • IUPAC name: 
    N-(2-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazol-5-yl)-1-methyl-1H-indazole-5-carboxamide
  • InChi: 
    InChI=1S/C23H26N6O2/c1-28-21-8-5-15(10-16(21)12-24-28)23(30)25-17-6-7-19-20(11-17)27-22(26-19)13-29-9-3-4-18(29)14-31-2/h5-8,10-12,18H,3-4,9,13-14H2,1-2H3,(H,25,30)(H,26,27)
  • InChiKey: 
    JJVHEEXCVCFCQC-UHFFFAOYSA-N

External links


168317844

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. 88

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 6.01 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 418.21 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 2.23
TPSA 89.27
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/anie.201810617 88 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.01
Ta Structure Name Drugbank ID
0.5266 Dabigatran DB14726
0.5060 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5000 Atevirdine DB12264
0.4972 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.4947 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.4947 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4944 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.4940 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.4938 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4882 Glasdegib DB11978
0.4850 Talotrexin DB06178
0.4794 Aminopterin DB08878
0.4794 Methotrexate DB00563
0.4776 Nemorexant DB15031
0.4773 Dabigatran etexilate DB06695