iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 782

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
  • IUPAC name: 
    1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C30H38ClN5O2/c1-4-6-16-34(17-7-5-2)30(38)28-27(31)21(3)36(33-28)26-15-11-10-14-25(26)29(37)35-20-23-13-9-8-12-22(23)18-24(35)19-32/h8-15,24H,4-7,16-20,32H2,1-3H3/t24-/m0/s1
  • InChiKey: 
    NCLFJOPXKSMXQY-DEOSSOPVSA-N

External links


44570087
CHEMBL481581
24700888

External search

Bibliography (1)

Publication Name
Porter J, Payne A, de Candole B, Ford D, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Whitcombe I, Davis J, Stubberfield C. . Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors. Bioorganic & medicinal chemistry letters. 36

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 535.27 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.52
TPSA 84.46
RB 10
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 36 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.70
19027294 36 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.60
Ta Structure Name Drugbank ID
0.5523 Apixaban DB06605
0.4884 Meclinertant DB06455
0.4743 Rimonabant DB06155
0.4732 Alosetron DB00969
0.4656 Surinabant DB13070
0.4541 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4483 Granisetron DB00889
0.4478 JHU-75528 C-11 DB14902
0.4462 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4426 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4398 Eluxadoline DB09272
0.4375 CP-320626 DB03383
0.4364 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4356 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4274 Nemorexant DB15031