iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 756

Identifiers

  • Canonical SMILES:
    CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)-c1cccc(C)c1C(=O)N1Cc2ccccc2C[C@H]1CN
  • IUPAC name:
    1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
  • InChi:
    InChI=1S/C31H40ClN5O2/c1-5-7-16-35(17-8-6-2)31(39)29-28(32)22(4)37(34-29)26-15-11-12-21(3)27(26)30(38)36-20-24-14-10-9-13-23(24)18-25(36)19-33/h9-15,25H,5-8,16-20,33H2,1-4H3/t25-/m0/s1
  • InChiKey:
    CCUGQOJXLGDWOJ-VWLOTQADSA-N

External links


44224145

CHEMBL454411

23335573

External search

Bibliography (1)

Publication Name
Porter J, Payne A, Whitcombe I, de Candole B, Ford D, Garlish R, Hold A, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Davis J, Stubberfield C. . Atropisomeric small molecule Bcl-2 ligands: determination of bioactive conformation. Bioorganic & medicinal chemistry letters. 10b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 549.29 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 6.03
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19217289 10b BCL2
P10415

Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.38
Ta Structure Name Drugbank ID
0.5537 Apixaban DB06605
0.4904 Meclinertant DB06455
0.4889 Alosetron DB00969
0.4708 Rimonabant DB06155
0.4624 Surinabant DB13070
0.4546 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB07242
0.4512 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4502 JHU-75528 C-11 DB14902
0.4486 Eluxadoline DB09272
0.4440 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744
0.4386 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4375 Granisetron DB00889
0.4362 Nemorexant DB15031
0.4304 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4280 CP-320626 DB03383