iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2257

Identifiers

  • Common name: SGC-iMLLT-N
  • Canonical SMILES: 
    C[C@@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4n(C)ncc4c3)ccc2[nH]1
  • IUPAC name: 
    1-methyl-N-(2-{[(2R)-2-methylpyrrolidin-1-yl]methyl}-1H-1,3-benzodiazol-5-yl)-1H-indazole-5-carboxamide
  • InChi: 
    InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m1/s1
  • InChiKey: 
    QGNDVASWIHEXCL-CQSZACIVSA-N

External links


137701957

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. 91

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 1 0 0

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 6.27 myeloid leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 388.20 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.64
TPSA 80.04
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 3 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1002/anie.201810617 91 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.70
10.1002/anie.201810617 91 ENL
Q03111 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry MLLT1 pKd (dissociation constant, -log10) 6.08
10.1002/anie.201810617 91 ENL
Q03111 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry MLLT3 pKd (dissociation constant, -log10) 6.27
10.1002/anie.201810617 91 ENL
Q03111 		H31
P68431 		Cellular assay NanoBRET MLLT3 HEK293 pIC50 (half maximal inhibitory concentration, -log10) 5.24
Ta Structure Name Drugbank ID
0.5625 Dabigatran DB14726
0.5350 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE DB07973
0.5338 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.5333 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE DB07974
0.5270 Atevirdine DB12264
0.5253 Glasdegib DB11978
0.5207 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.5122 USL-311 DB15265
0.5098 Veliparib DB07232
0.5062 Niraparib DB11793
0.5028 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.5028 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.5000 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.5000 Ribociclib DB11730
0.4942 Delavirdine DB00705