iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2243

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1C)C(=O)Nc1ccc2[nH]c(CN3CCCCC3)nc2c1
  • IUPAC name: 
    3,4-dimethyl-N-{2-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-5-yl}benzamide
  • InChi: 
    InChI=1S/C22H26N4O/c1-15-6-7-17(12-16(15)2)22(27)23-18-8-9-19-20(13-18)25-21(24-19)14-26-10-4-3-5-11-26/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,27)(H,24,25)
  • InChiKey: 
    OGMDMHTXYJWOFY-UHFFFAOYSA-N

External links


168317853

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. 72

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 5.26 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 362.21 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.24
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 72 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.26
Ta Structure Name Drugbank ID
0.5580 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5563 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide DB07537
0.5473 Glasdegib DB11978
0.5315 Veliparib DB07232
0.5253 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5227 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.5207 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5207 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.5202 Dabigatran DB14726
0.5130 Fagrocorat DB14676
0.5032 USL-311 DB15265
0.5000 AMD-070 DB05501
0.4967 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone DB06992
0.4939 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.4901 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) DB02505