Detailed information for compound 278784

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.475 | Formula: C23H26N4O7
  • H donors: 3 H acceptors: 3 LogP: 0.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=O)N)C1(N2C[C@@H]2[C@H]1N2)OC
  • InChi: 1S/C23H26N4O7/c1-10-17(25-11-5-6-14(31-2)15(7-11)32-3)20(29)16-12(9-34-22(24)30)23(33-4)21-13(26-21)8-27(23)18(16)19(10)28/h5-7,12-13,21,25-26H,8-9H2,1-4H3,(H2,24,30)/t12-,13+,21+,23?/m0/s1
  • InChiKey: FODLZQBSZMVDEX-RZNVLDCWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome p450-like protein, putative 0.011 0.0044 0.0044
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.9352 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0207 0.0149 0.0149
Echinococcus multilocularis protein tyrosine kinase 0.1287 0.1313 0.1313
Schistosoma mansoni tyrosine kinase 0.1287 0.1313 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.0369 0.0364
Schistosoma mansoni septate junction protein 0.0111 0.0045 0.0347
Brugia malayi Tyrosine-protein kinase abl-1 0.0618 0.0592 0.0587
Echinococcus multilocularis geminin 0.0189 0.0129 0.0129
Schistosoma mansoni tyrosine kinase 0.0207 0.0149 0.1138
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0073 0.0005 0.0569
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0207 0.0149 0.0149
Brugia malayi cytochrome P450 0.011 0.0044 0.0038
Brugia malayi Protein kinase domain containing protein 0.1302 0.1329 0.1324
Echinococcus granulosus tyrosine protein kinase Src42A 0.0207 0.0149 0.0149
Schistosoma mansoni hypothetical protein 0.0189 0.0129 0.0985
Echinococcus multilocularis c Jun NH2 terminal kinase 0.1203 0.1222 0.1222
Echinococcus granulosus geminin 0.0189 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0207 0.0149 0.0149
Schistosoma mansoni tyrosine kinase 0.0207 0.0149 0.1138
Echinococcus granulosus tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Echinococcus multilocularis mitogen activated protein kinase 14 0.9352 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Echinococcus granulosus discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Brugia malayi Cytochrome P450 family protein 0.011 0.0044 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0111 0.0045 0.0118
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0903 0.0899 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Loa Loa (eye worm) cytochrome P450 0.011 0.0044 0.0038
Schistosoma mansoni hypothetical protein 0.0189 0.0129 0.0985
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0175 0.0115 0.0115
Echinococcus granulosus Coagulation factor 5 8 type C terminal 0.0111 0.0045 0.0045
Brugia malayi Cytochrome P450 family protein 0.0396 0.0352 0.0347
Echinococcus granulosus tyrosine kinase 0.0175 0.0115 0.0115
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0111 0.0045 1
Toxoplasma gondii F5/8 type C domain-containing protein 0.0111 0.0045 0.0118
Loa Loa (eye worm) CYP4Cod1 0.0162 0.0101 0.0095
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.1063 0.1071 0.1071
Schistosoma mansoni tyrosine kinase 0.103 0.1036 0.789
Brugia malayi Cytochrome P450 family protein 0.0162 0.0101 0.0095
Schistosoma mansoni cytochrome P450 0.011 0.0044 0.0337
Echinococcus granulosus tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Loa Loa (eye worm) cytochrome P450 family protein 0.0396 0.0352 0.0347
Echinococcus multilocularis mitogen activated protein kinase 11 0.9352 1 1
Trypanosoma brucei cytochrome P450, putative 0.0162 0.0101 0.0101
Echinococcus granulosus discoidin domain receptor 0.0885 0.0879 0.0879
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.1203 0.1222 0.1217
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0162 0.0101 1
Loa Loa (eye worm) hypothetical protein 0.0885 0.0879 0.0874
Echinococcus granulosus tyrosine protein kinase Lyn 0.0247 0.0192 0.0192
Echinococcus granulosus mitogen activated protein kinase 11 0.9352 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.0045 0.004
Brugia malayi SRC-1 0.0207 0.0149 0.0144
Toxoplasma gondii PA14 domain-containing protein 0.0111 0.0045 0.0118
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.9352 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.3658 0.3867 0.3863
Echinococcus multilocularis c src tyrosine kinase 0.0094 0.0027 0.0027
Echinococcus granulosus tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.9352 1 1
Echinococcus granulosus twitchin 0.0085 0.0018 0.0018
Echinococcus multilocularis mitogen activated protein kinase 11 0.9352 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.9352 1 1
Echinococcus granulosus discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Toxoplasma gondii cytochrome p450 superfamily protein 0.011 0.0044 0.0114
Trichomonas vaginalis hypothetical protein 0.0111 0.0045 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0111 0.0045 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.1203 0.1222 0.1222
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0207 0.0149 0.0149
Schistosoma mansoni tyrosine kinase 0.0094 0.0027 0.0206
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0094 0.0027 0.0027
Echinococcus multilocularis tyrosine protein kinase HCK 0.0142 0.0079 0.0079
Echinococcus granulosus tyrosine protein kinase ABL1 0.1063 0.1071 0.1071
Echinococcus granulosus mitogen activated protein kinase 14 0.9352 1 1
Schistosoma mansoni discoidin domain receptor 0.0111 0.0045 0.0347
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0094 0.0027 0.0027
Loa Loa (eye worm) TK/FAK protein kinase 0.1302 0.1329 0.1324
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.011 0.0044 0.0044
Leishmania major cytochrome p450-like protein 0.0162 0.0101 0.0101
Echinococcus granulosus protein tyrosine kinase 0.1287 0.1313 0.1313
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0207 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0168 0.0107 0.0102
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0111 0.0045 0.5
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal 0.0111 0.0045 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.0803 0.0791 0.0785
Schistosoma mansoni hypothetical protein 0.011 0.0044 0.0337
Echinococcus granulosus c src tyrosine kinase 0.0094 0.0027 0.0027
Leishmania major cytochrome p450-like protein 0.011 0.0044 0.0044
Schistosoma mansoni serine/threonine protein kinase 0.1203 0.1222 0.9312
Brugia malayi hypothetical protein 0.0168 0.0107 0.0102
Brugia malayi Cytochrome P450 family protein 0.0162 0.0101 0.0095
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0111 0.0045 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Echinococcus multilocularis 0.011 0.0044 0.0044
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.9352 1 1
Echinococcus granulosus discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Echinococcus multilocularis discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Toxoplasma gondii hypothetical protein 0.3658 0.3867 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0477 0.0439 0.0439
Loa Loa (eye worm) TK protein kinase 0.0142 0.0079 0.0074
Entamoeba histolytica protein kinase, putative 0.0073 0.0005 0.0569
Trypanosoma cruzi cytochrome P450, putative 0.0162 0.0101 0.0101
Onchocerca volvulus 0.0111 0.0045 0.0462
Trypanosoma cruzi cytochrome P450, putative 0.0162 0.0101 0.0101
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.3658 0.3867 0.3863
Echinococcus granulosus tyrosine protein kinase HCK 0.0142 0.0079 0.0079
Loa Loa (eye worm) cytochrome P450 family protein 0.0162 0.0101 0.0095
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0207 0.0149 0.0149
Echinococcus multilocularis discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Brugia malayi Protein kinase domain containing protein 0.0914 0.091 0.0905
Schistosoma mansoni btb and poz domain-containing protein 0.0111 0.0045 0.0347
Plasmodium vivax LCCL domain-containing protein 0.0111 0.0045 0.5
Entamoeba histolytica protein kinase, putative 0.0142 0.0079 1
Loa Loa (eye worm) hypothetical protein 0.3658 0.3867 0.3863
Brugia malayi Stress-activated protein kinase jnk-1 0.1203 0.1222 0.1217
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0175 0.0115 0.0115
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0207 0.0149 0.0149
Echinococcus granulosus cytochrome P450 2K1 0.011 0.0044 0.0044
Echinococcus multilocularis discoidin domain receptor 0.0111 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0111 0.0045 0.0347
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Schistosoma mansoni discoidin domain receptor 0.0111 0.0045 0.0347
Echinococcus multilocularis tyrosine protein kinase Srms 0.0175 0.0115 0.0115
Brugia malayi protein-tyrosine kinase 0.0175 0.0115 0.0109
Plasmodium falciparum LCCL domain-containing protein 0.0111 0.0045 1
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0146 0.0084 0.0084
Loa Loa (eye worm) TK/DDR protein kinase 0.0803 0.0791 0.0785
Schistosoma mansoni tyrosine kinase 0.0094 0.0027 0.0206
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0207 0.0149 0.0149
Plasmodium falciparum LCCL domain-containing protein 0.0111 0.0045 1
Loa Loa (eye worm) hypothetical protein 0.3658 0.3867 0.3863
Schistosoma mansoni dock 0.0111 0.0045 0.0347
Loa Loa (eye worm) TK/ABL protein kinase 0.1063 0.1071 0.1066
Echinococcus multilocularis nuclear receptor 2C2 associated protein 0.0111 0.0045 0.0045
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Leishmania major lanosterol 14-alpha-demethylase, putative 0.011 0.0044 0.0044
Echinococcus granulosus tyrosine protein kinase Blk 0.0175 0.0115 0.0115
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0111 0.0045 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0111 0.0045 0.0045
Onchocerca volvulus 0.0914 0.091 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.011 0.0044 0.0044
Loa Loa (eye worm) cytochrome P450 family protein 0.0162 0.0101 0.0095
Echinococcus multilocularis tyrosine protein kinase Blk 0.0175 0.0115 0.0115
Loa Loa (eye worm) SRC-1 0.0207 0.0149 0.0144
Echinococcus granulosus tyrosine protein kinase Src64B 0.0207 0.0149 0.0149
Toxoplasma gondii F5/8 type C domain-containing protein 0.0111 0.0045 0.0118
Echinococcus multilocularis mitogen activated protein kinase 14 0.9352 1 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1642 0.1695 0.1695
Plasmodium vivax LCCL domain-containing protein 0.0111 0.0045 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0207 0.0149 0.0149
Leishmania major cytochrome p450-like protein 0.011 0.0044 0.0044
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0094 0.0027 0.0206
Echinococcus granulosus tyrosine protein kinase Src42A 0.0146 0.0084 0.0084
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.011 0.0044 0.0044
Mycobacterium leprae PROBABLE CONSERVED TRANSMEMBRANE PROTEIN 0.0111 0.0045 1
Onchocerca volvulus 0.0168 0.0107 0.1143
Brugia malayi Tyrosine-protein kinase abl-1 0.0477 0.0439 0.0434
Loa Loa (eye worm) TK protein kinase 0.0175 0.0115 0.0109
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0045 0.5

Activities

Activity type Activity value Assay description Source Reference
Average weight gain (functional) = -1.3 g Evaluated for antitumor activityt against B-16 melanoma in mice aat a dose 2 mg/kg day ,ip,on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = -1.3 g Evaluated for antitumor activityt against B-16 melanoma in mice aat a dose 2 mg/kg day ,ip,on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = -0.6 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 4 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = -0.6 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 4 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = 0.6 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 6 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = 0.6 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 6 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = 0.9 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 8 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Average weight gain (functional) = 0.9 g Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 8 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
Cures (functional) = 0 Evaluated for antitumor activity against B-16 melanoma in mice at a dose 8 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell *-Tumors survivors on day 62 ChEMBL. 6425501
Cures (functional) = 0 Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 6 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell *-Tumors survivors on day 62 ChEMBL. 6425501
Cures (functional) = 0 Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 4 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell *-Tumors survivors on day 62 ChEMBL. 6425501
Cures (functional) = 0 Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 2 mg/kg day, ip, on days 1, 4, and 7 against B-16 Melanoma cell *-Tumors survivors on day 62 ChEMBL. 6425501
MED (functional) = 0.2 mg kg-1 Minimum effective dose against P388 leukemic cells ChEMBL. 6425501
MED (functional) = 0.2 mg kg-1 Minimum effective dose against P388 leukemic cells ChEMBL. 6425501
OD (functional) = 12.8 mg kg-1 Optimum dose (mg/kg) against P388 leukemic cells ChEMBL. 6425501
OD (functional) = 12.8 mg kg-1 Optimum dose (mg/kg) against P388 leukemic cells ChEMBL. 6425501
T/C (functional) = 180 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 2 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 180 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 2 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 227 % Evaluated for antitumor activity against B-16 melanoma in mice at a dose 8 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 227 % Evaluated for antitumor activity against B-16 melanoma in mice at a dose 8 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 252 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 4 mg/kg day,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 252 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 4 mg/kg day,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 263 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 6 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 263 % Evaluated for antitumor activityt against B-16 melanoma in mice at a dose 6 mg/kg day ,ip, on days 1, 4, and 7 against B-16 Melanoma cell ChEMBL. 6425501
T/C (functional) = 278 % Maximum percent T/C (antitumor activity) against P388 leukemia cells for Mitomycin C ChEMBL. 6425501
T/C (functional) = 278 % Maximum percent T/C (antitumor activity) against P388 leukemia cells for Mitomycin C ChEMBL. 6425501
T/C (functional) > 333 % Maximum percent T/C (antitumor activity) against P388 leukemia cells for the compound. The number of 30-day survivors is given in the parenthesis. ChEMBL. 6425501
T/C (functional) > 333 % Maximum percent T/C (antitumor activity) against P388 leukemia cells for the compound. The number of 30-day survivors is given in the parenthesis. ChEMBL. 6425501
Therapeutic ratio (functional) = 64 Ratio of optimal dose (OD) and minimum effective dose (MED) required for antitumor activity in mice bearing P-388 lymphocytic leukemia ChEMBL. 6425501

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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