iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1901

Identifiers

  • Common name: Kobe0065
  • Canonical SMILES: 
    Cc1ccc(NC(=S)NNc2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O)cc1Cl
  • IUPAC name: 
    1-(3-chloro-4-methylphenyl)-3-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}thiourea
  • InChi: 
    InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)
  • InChiKey: 
    KSJVAYBCXSURMQ-UHFFFAOYSA-N

External links


3827663
CHEMBL5209443

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. Kobe0065

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 1 0

Targets

PPI family Best activity Diseases MMoA
H-Ras / SOS1 6.30 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 449.02 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 6.39
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 1 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1217730110 Kobe0065 RASH
P01112 		SOS1
Q07889 		Biochemical assay radioactivity pulled down pKi (inhibition constant, -log10) 4.34
10.1073/pnas.1217730110 Kobe0065 RASH
P01112 		SOS1
Q07889 		Biochemical assay GDP-GTP exchange pIC50 (half maximal inhibitory concentration, -log10) 4.70
10.1073/pnas.1217730110 Kobe0065 RASH
P01112 		SOS1
Q07889 		Cellular assay anchorage-independent proliferation of H-rasG12V NIH/3T3 pIC50 (half maximal inhibitory concentration, -log10) 6.30
10.1073/pnas.1217730110 Kobe0065 RASH
P01112 		SOS1
Q07889 		Cellular assay anchorage-dependent proliferation of H-rasG12V NIH/3T3 pIC50 (half maximal inhibitory concentration, -log10) 5.82
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
10.1073/pnas.1217730110 Kobe0065 xenograft of SW480 cells in nude mice PO 160.00 24 yes no no no None None None no
Ta Structure Name Drugbank ID
0.3655 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea DB07961
0.3492 N-[2-Chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide DB08478
0.3174 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE DB07620
0.3056 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE DB08202
0.3023 Epicept NP-1 DB05492
0.2993 Flutamide DB00499
0.2963 Azapropazone DB07402
0.2945 2-chloro-5-nitro-N-phenylbenzamide DB07863
0.2929 LGD-2226 DB08089
0.2924 Dinitrochlorobenzene DB11831
0.2906 Triclocarban DB11155
0.2880 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE DB07805
0.2857 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide DB07559
0.2846 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea DB04336
0.2840 Nilutamide DB00665