iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2241

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc(cc1)C(=O)Nc1ccc2[nH]c(CN3CCCCC3)nc2c1
  • IUPAC name: 
    methyl 4-({2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}carbamoyl)benzoate
  • InChi: 
    InChI=1S/C22H24N4O3/c1-29-22(28)16-7-5-15(6-8-16)21(27)23-17-9-10-18-19(13-17)25-20(24-18)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,25)
  • InChiKey: 
    UVAMTJLXRMVTBI-UHFFFAOYSA-N

External links


6484689
CHEMBL5408148

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. 1

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 392.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.22
TPSA 88.52
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 1 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
0.5540 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5436 Glasdegib DB11978
0.5385 Veliparib DB07232
0.5357 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5357 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.5349 Dabigatran DB14726
0.5220 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5132 TD-8954 DB12725
0.5067 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) DB02505
0.5000 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide DB07537
0.5000 USL-311 DB15265
0.5000 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.4935 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.4934 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone DB06992
0.4825 A-620223 DB07330