iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2259

Identifiers

  • Canonical SMILES: 
    C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4n(ncc4c3)C3CC3)ccc2[nH]1
  • IUPAC name: 
    1-cyclopropyl-N-(2-{[(2S)-2-methylpyrrolidin-1-yl]methyl}-1H-1,3-benzodiazol-5-yl)-1H-indazole-5-carboxamide
  • InChi: 
    InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1
  • InChiKey: 
    FTNYJPRHIRILOI-HNNXBMFYSA-N

External links


134820947
GQ8

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. 94

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 7.24 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 414.22 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.10
TPSA 80.04
RB 5
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 94 ENL
Q03111 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry MLLT1 pKd (dissociation constant, -log10) 7.24
Ta Structure Name Drugbank ID
0.5754 Dabigatran DB14726
0.5258 Sisunatovir DB15674
0.5215 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5215 Glasdegib DB11978
0.5213 Ribociclib DB11730
0.5205 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5205 FR236913 DB02830
0.5172 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.5135 BMS-911543 DB12591
0.5097 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5058 Atevirdine DB12264
0.5024 Dabigatran etexilate DB06695
0.5000 USL-311 DB15265
0.5000 Trilaciclib DB15442
0.5000 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine DB02354