iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2038

Identifiers

  • Canonical SMILES: 
    CC(C)n1cc(cn1)-c1ccc2N([C@@H](C)CN(C(=O)C3CC3)c2c1)C(C)=O
  • IUPAC name: 
    1-[(2S)-4-cyclopropanecarbonyl-2-methyl-6-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C21H26N4O2/c1-13(2)24-12-18(10-22-24)17-7-8-19-20(9-17)23(21(27)16-5-6-16)11-14(3)25(19)15(4)26/h7-10,12-14,16H,5-6,11H2,1-4H3/t14-/m0/s1
  • InChiKey: 
    OCYHSSHUJWVLMA-AWEZNQCLSA-N

External links


118079652
CHEMBL4206854

External search

Bibliography (1)

Publication Name
Millan David S., Kayser-Bricker Katherine J., Martin Matthew W., Talbot Adam C., Schiller Shawn E. R., Herbertz Torsten, Williams Grace L., Luke George P., Hubbs Stephen, Alvarez Morales Monica A., Cardillo Daniel, Troccolo Paul, Mendes Rachel L., McKinnon Crystal. . Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains ACS Medicinal Chemistry Letters. compound 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.38 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 366.21 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 2.05
TPSA 58.44
RB 3
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acsmedchemlett.7b00191 compound 17 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 6.38
10.1021/acsmedchemlett.7b00191 compound 17 BRD4
Q9ESU6 		H33
P84243 		Cellular assay cellular viability MV4-11 MV4-11 pIC50 (half maximal inhibitory concentration, -log10) 6.24
Ta Structure Name Drugbank ID
0.4797 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One DB03475
0.4737 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID DB07762
0.4546 Nefiracetam DB13082
0.4496 Etidocaine DB08987
0.4472 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.4412 Ropivacaine DB00296
0.4412 Bupivacaine DB00297
0.4412 Levobupivacaine DB01002
0.4405 GI-181771X DB12309
0.4375 Diampromide DB01502
0.4364 Delparantag DB12955
0.4338 Mepivacaine DB00961
0.4328 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE DB07813
0.4306 PF-477736 DB12611
0.4302 SB-705498 DB11883