iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2242

Identifiers

  • Canonical SMILES: 
    Clc1ccc(cc1Cl)C(=O)Nc1ccc2[nH]c(CN3CCCCC3)nc2c1
  • IUPAC name: 
    3,4-dichloro-N-{2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}benzamide
  • InChi: 
    InChI=1S/C20H20Cl2N4O/c21-15-6-4-13(10-16(15)22)20(27)23-14-5-7-17-18(11-14)25-19(24-17)12-26-8-2-1-3-9-26/h4-7,10-11H,1-3,8-9,12H2,(H,23,27)(H,24,25)
  • InChiKey: 
    WCGKVETXIRUCNS-UHFFFAOYSA-N

External links


145979206
CHEMBL4280015

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. 71

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.35 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.10 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.42
TPSA 62.22
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 71 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.35
Ta Structure Name Drugbank ID
0.6087 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5598 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5294 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide DB03288
0.5226 Glasdegib DB11978
0.5067 Veliparib DB07232
0.5054 Nemorexant DB15031
0.4968 PF-03463275 DB11993
0.4917 Dabigatran DB14726
0.4913 CP-320626 DB03383
0.4908 USL-311 DB15265
0.4885 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide DB06938
0.4832 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.4832 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4798 Capivasertib DB12218
0.4762 Pagoclone DB04903