Detailed information for compound 942513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 804.968 | Formula: C44H60N4O10
  • H donors: 5 H acceptors: 6 LogP: 4.8 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)/C=C/c3ccccc3OC)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C
  • InChi: 1S/C44H60N4O10/c1-27-23-32-39(47-22-13-9-8-12-21-46-38(50)20-19-31-16-10-11-17-35(31)55-5)34(49)26-33(41(32)52)48-43(53)28(2)15-14-18-36(56-6)42(58-44(45)54)30(4)25-29(3)40(51)37(24-27)57-7/h10-11,14-20,25-27,29,36-37,40,42,47,51H,8-9,12-13,21-24H2,1-7H3,(H2,45,54)(H,46,50)(H,48,53)/b18-14-,20-19+,28-15+,30-25+/t27-,29+,36+,37+,40-,42+/m1/s1
  • InChiKey: GUSGMEOTDZBHGP-GZVUPKJFSA-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
Loa Loa (eye worm) SRC-1 0.0037 0.0243 0.0243
Echinococcus granulosus tyrosine protein kinase Src64B 0.0037 0.0243 0.0243
Loa Loa (eye worm) TK protein kinase 0.0033 0.0214 0.0214
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0002 0.0003
Brugia malayi Protein kinase domain containing protein 0.0486 0.3822 0.3824
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0002 0.0002
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0002 0.0003
Echinococcus granulosus NCK adaptor protein 0.0007 0.0006 0.0006
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0133 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0008 0.0014 0.0014
Schistosoma mansoni nck2/grb4 0.0007 0.0006 0.0006
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0007 0.0006 0.0006
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0002 0.0003
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0002 0.0003
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.0086
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0243 0.0243
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0002 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0133 0.0133
Echinococcus granulosus TGF-beta receptor type-1 0.1261 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0079 0.0124
Echinococcus multilocularis NCK adaptor protein 0.0007 0.0006 0.0006
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0002 0.0003
Schistosoma mansoni protein kinase 0.1261 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0133 0.021
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.0014 0.0014
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0002 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0002 0.0002
Echinococcus multilocularis TGF beta receptor type 1 0.1261 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0002 1
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0007 0.0002 0.0003
Brugia malayi SRC-1 0.0037 0.0243 0.0243
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0002 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0133 0.021
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0002 0.0003
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0002 0.0002
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0007 0.0006 0.0006
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0133 0.021
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.0086
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0079 0.0124
Echinococcus multilocularis activin receptor type 0.057 0.4496 0.4496
Brugia malayi hypothetical protein 0.0484 0.3807 0.381
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0007 0.0002 0.0003
Brugia malayi protein-tyrosine kinase 0.0033 0.0214 0.0214
Onchocerca volvulus 0.0007 0.0002 0.0143
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.0486 0.3822 0.3824
Echinococcus multilocularis tyrosine protein kinase HCK 0.003 0.0184 0.0184
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0086 0.0136
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Echinococcus granulosus growth factor receptor bound protein 2 0.0007 0.0006 0.0006
Brugia malayi bone morphogenetic protein type 1 receptor 0.126 0.9994 1
Plasmodium vivax acetyl-CoA synthetase, putative 0.0007 0.0002 0.022
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0006 0.0006
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0243 0.0243
Giardia lamblia ENC6 protein 0.0007 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0008 0.0008 0.0012
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0002 0.0002
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0086 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0133 0.021
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0007 0.0006 0.0006
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0007 0.0002 0.0143
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0086 1
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0007 0.0002 0.0003
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0133 0.0133
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0002 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0002 0.0002
Onchocerca volvulus 0.0023 0.0133 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0133 0.0133
Schistosoma mansoni adapter molecule crk 0.0007 0.0006 0.0006
Echinococcus granulosus tyrosine protein kinase Lyn 0.0039 0.0257 0.0257
Loa Loa (eye worm) oxidoreductase 0.0007 0.0002 0.0002
Brugia malayi protein C17H12.11 0.0484 0.3807 0.381
Mycobacterium ulcerans hypothetical protein 0.0023 0.0133 0.021
Echinococcus multilocularis serine:threonine protein kinase receptor R3 0.0569 0.4487 0.4487
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0007 0.0002 0.022
Loa Loa (eye worm) hypothetical protein 0.0007 0.0002 0.0002
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0133 0.021
Echinococcus granulosus tyrosine protein kinase Src42A 0.0032 0.0206 0.0206
Schistosoma mansoni tyrosine kinase 0.0008 0.0014 0.0014
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0133 1
Schistosoma mansoni tyrosine kinase 0.0037 0.0243 0.0243
Loa Loa (eye worm) hypothetical protein 0.0007 0.0002 0.0002
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0037 0.0243 0.0243
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0002 0.0003
Mycobacterium ulcerans acetyl-CoA synthetase 0.0007 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0484 0.3807 0.381
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0133 0.021
Schistosoma mansoni growth factor receptor-bound protein 0.0007 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.0086
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0002 0.0143
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0086 0.0136
Mycobacterium leprae POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE) 0.0007 0.0002 0.0143
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0037 0.0243 0.0243
Echinococcus multilocularis growth factor receptor bound protein 2 0.0007 0.0006 0.0006
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0133 0.021
Onchocerca volvulus 0.0007 0.0002 0.0143
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Loa Loa (eye worm) TK protein kinase 0.003 0.0184 0.0184
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0079 0.0124
Mycobacterium ulcerans haloalkane dehalogenase 0.0803 0.6349 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0033 0.0214 0.0214
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0006 0.0006
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0133 1
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0007 0.0002 0.0103
Onchocerca volvulus 0.0007 0.0002 0.0143
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0037 0.0243 0.0243
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.0086
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0002 1
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0002 0.0143
Mycobacterium tuberculosis Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase) 0.0803 0.6349 1
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.0014 0.0014
Echinococcus granulosus tyrosine protein kinase Blk 0.0033 0.0214 0.0214
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0007 0.0006 0.0006
Echinococcus multilocularis tyrosine protein kinase Srms 0.0033 0.0214 0.0214
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0007 0.0002 0.0003
Onchocerca volvulus 0.0007 0.0002 0.0143
Brugia malayi Sex muscle abnormal protein 5 0.0007 0.0006 0.0006
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0033 0.0214 0.0214
Brugia malayi Tyrosine-protein kinase abl-1 0.0008 0.0014 0.0014
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0002 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0133 0.0133
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0133 0.0133
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0002 0.0002
Echinococcus granulosus c src tyrosine kinase 0.0008 0.0014 0.0014
Schistosoma mansoni tyrosine kinase 0.0037 0.0243 0.0243
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.0014 0.0014
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0037 0.0243 0.0243
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0007 0.0002 0.0003
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0007 0.0002 0.0003
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0133 0.7231
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0086 0.5
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0002 0.0143
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0079 0.0124
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0032 0.0206 0.0206
Echinococcus multilocularis tyrosine protein kinase Blk 0.0033 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.0086
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0007 0.0002 0.0003
Loa Loa (eye worm) TKL/STKR/TYPE2 protein kinase 0.0486 0.3822 0.3824
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0002 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0002 0.0003
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0002 0.0003
Entamoeba histolytica protein kinase, putative 0.003 0.0184 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0037 0.0243 0.0243
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0007 0.0002 0.0003
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0133 0.021
Echinococcus granulosus tyrosine protein kinase Fyn 0.0037 0.0243 0.0243
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0002 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0133 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0037 0.0243 0.0243
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0.0002 1
Mycobacterium leprae POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0007 0.0002 0.0143
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0002 0.0002
Echinococcus granulosus activin receptor type 0.057 0.4496 0.4496
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0133 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0133 0.021
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0.0002 1
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.126 0.9994 1
Echinococcus granulosus tyrosine kinase 0.0033 0.0214 0.0214
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0133 0.7231
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0002 0.0002
Echinococcus granulosus tyrosine protein kinase HCK 0.003 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0023 0.0133 0.0133
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0133 0.7231
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0002 0.0003
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0037 0.0243 0.0243
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0002 0.0003
Schistosoma mansoni protein kinase 0.0569 0.4481 0.4481
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.0014 0.0014
Brugia malayi Variant SH3 domain containing protein 0.0007 0.0006 0.0006
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.32 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 25277067

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25277067

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

No literature references available for this target.

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