iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1903

Identifiers

  • Common name: Kobe2602
  • Canonical SMILES: 
    Fc1ccc(NC(=S)NNc2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O)cc1
  • IUPAC name: 
    3-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}-1-(4-fluorophenyl)thiourea
  • InChi: 
    InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
  • InChiKey: 
    NNPBSITXCGPXJC-UHFFFAOYSA-N

External links


3827738
CHEMBL5280849

External search

Bibliography (1)

Publication Name
Shima F., Yoshikawa Y., Ye M., Araki M., Matsumoto S., Liao J., Hu L., Sugimoto T., Ijiri Y., Takeda A., Nishiyama Y., Sato C., Muraoka S., Tamura A., Osoda T., Tsuda K.-i., Miyakawa T., Fukunishi H., Shimada J., Kumasaka T., Yamamoto M., Kataoka T.. . In silico discovery of small-molecule Ras inhibitors that display antitumor activity by blocking the Ras-effector interaction Proceedings of the National Academy of Sciences. Kobe2602

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
H-Ras / SOS1 5.85 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 419.03 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 5.42
TPSA 127.73
RB 6
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 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1217730110 Kobe2602 RASH
P01112 		SOS1
Q07889 		Biochemical assay radioactivity pulled down pKi (inhibition constant, -log10) 3.83
10.1073/pnas.1217730110 Kobe2602 RASH
P01112 		SOS1
Q07889 		Biochemical assay GDP-GTP exchange pIC50 (half maximal inhibitory concentration, -log10) 4.00
10.1073/pnas.1217730110 Kobe2602 RASH
P01112 		SOS1
Q07889 		Cellular assay anchorage-independent proliferation of H-rasG12V NIH/3T3 pIC50 (half maximal inhibitory concentration, -log10) 5.85
10.1073/pnas.1217730110 Kobe2602 RASH
P01112 		SOS1
Q07889 		Cellular assay anchorage-dependent proliferation of H-rasG12V NIH/3T3 pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.3154 Flutamide DB00499
0.3116 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE DB08202
0.3089 Epicept NP-1 DB05492
0.3034 Enzalutamide DB08899
0.3000 Azapropazone DB07402
0.2993 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea DB07961
0.2990 N-phenylthiourea DB03694
0.2985 LGD-2226 DB08089
0.2968 Nilutamide DB00665
0.2936 N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide DB08478
0.2808 (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE DB07454
0.2806 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA DB08043
0.2800 Flufenamic acid DB02266
0.2794 (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide DB06913
0.2787 S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea DB02991