iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2258

Identifiers

  • Common name: SGC-iMLLT
  • Canonical SMILES: 
    C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4n(C)ncc4c3)ccc2[nH]1
  • IUPAC name: 
    1-methyl-N-(2-{[(2S)-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-/m0/s1
  • InChiKey: 
    QGNDVASWIHEXCL-AWEZNQCLSA-N

External links


134820948
CHEMBL4552313
GQ5

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. 92

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MLLT1 / H3 7.11 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 92 ENL
Q03111 		H31
P68431 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.59
10.1002/anie.201810617 92 ENL
Q03111 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry MLLT1 pKd (dissociation constant, -log10) 6.89
10.1002/anie.201810617 92 ENL
Q03111 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry MLLT3 pKd (dissociation constant, -log10) 7.11
10.1002/anie.201810617 92 ENL
Q03111 		H31
P68431 		Cellular assay NanoBRET MLLT3 HEK293 pIC50 (half maximal inhibitory concentration, -log10) 6.40
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