Detailed information for compound 267761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.922 | Formula: C24H23ClN5O6-
  • H donors: 4 H acceptors: 6 LogP: -0.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(C(=O)N/N=C/c1c2ccccc2nc2c1Cn1c2cc2c(c1=O)COC(=O)[C@@]2(O)CC)N.[Cl-]
  • InChi: 1S/C24H23N5O6.ClH/c1-2-24(34)16-7-19-20-14(9-29(19)22(32)15(16)11-35-23(24)33)13(8-26-28-21(31)17(25)10-30)12-5-3-4-6-18(12)27-20;/h3-8,17,30,34H,2,9-11,25H2,1H3,(H,28,31);1H/p-1/b26-8+;/t17?,24-;/m0./s1
  • InChiKey: WEOSKUBEFLTKBY-LRBNWDCPSA-M  


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 brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0068 0.0571 0.1741
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0209 0.004
Schistosoma mansoni tar DNA-binding protein 0.0457 0.8598 0.8598
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.0216 0.0041
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.0361 0.0189
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0167 0.2609 0.2477
Loa Loa (eye worm) hypothetical protein 0.0109 0.1419 0.1477
Mycobacterium ulcerans pyruvate carboxylase 0.0068 0.0571 0.5
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0209 0.004
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0756 0.0591
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0172 0.2724 0.3025
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0179 0.2853 1
Schistosoma mansoni tar DNA-binding protein 0.0457 0.8598 0.8598
Schistosoma mansoni hypothetical protein 0.0051 0.0209 0.0209
Echinococcus multilocularis GPCR, family 2 0.0051 0.0209 0.0035
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0068 0.0571 0.0403
Brugia malayi Calcitonin receptor-like protein seb-1 0.016 0.2462 0.2714
Schistosoma mansoni hypothetical protein 0.0051 0.0209 0.0209
Echinococcus granulosus expressed protein 0.015 0.2255 0.2117
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0068 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0216 0.0048
Schistosoma mansoni hypothetical protein 0.0051 0.0209 0.0209
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.0216 0.0216
Schistosoma mansoni acetyl-CoA carboxylase 0.0179 0.2853 0.2853
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0068 0.0571 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0111 0.1449 1
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.0216 0.0041
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0167 0.2609 0.2889
Schistosoma mansoni hypothetical protein 0.0525 1 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.0361 0.0361
Echinococcus multilocularis expressed protein 0.015 0.2255 0.2117
Entamoeba histolytica hypothetical protein 0.0077 0.0756 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0167 0.2609 0.2889
Brugia malayi Pre-SET motif family protein 0.0222 0.3745 0.4237
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0167 0.2609 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.3745 0.4237
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0179 0.2853 0.2725
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0068 0.0571 0.5
Brugia malayi mbt repeat family protein 0.0051 0.0216 0.0048
Entamoeba histolytica hypothetical protein 0.0077 0.0756 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0209 0.0035
Brugia malayi hypothetical protein 0.0151 0.2275 0.2493
Brugia malayi TAR-binding protein 0.0457 0.8598 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.02 0.3301 0.3182
Entamoeba histolytica hypothetical protein 0.0077 0.0756 0.5
Trichomonas vaginalis set domain proteins, putative 0.0253 0.4377 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0175 0.0175
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.016 0.2462 0.2714
Schistosoma mansoni hypothetical protein 0.0077 0.0756 0.0756
Echinococcus multilocularis tar DNA binding protein 0.0457 0.8598 0.8573
Brugia malayi hypothetical protein 0.0077 0.0756 0.0689
Schistosoma mansoni hypothetical protein 0.0109 0.1419 0.1419
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0167 0.2609 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0209 0.0035
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.015 0.2255 0.2469
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0216 0.0216
Chlamydia trachomatis biotin carboxylase 0.0062 0.0442 0.5
Echinococcus granulosus tar DNA binding protein 0.0457 0.8598 0.8573
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0068 0.0571 0.0403
Brugia malayi Carboxyl transferase domain containing protein 0.0172 0.2724 0.3025
Echinococcus granulosus GPCR family 2 0.0051 0.0209 0.0035
Brugia malayi hypothetical protein 0.0151 0.2275 0.2493
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0068 0.0571 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0175 0.0175
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.015 0.2255 0.7382
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0209 0.0035
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.015 0.2255 0.2469
Schistosoma mansoni hypothetical protein 0.0309 0.5545 0.5545
Schistosoma mansoni tar DNA-binding protein 0.0457 0.8598 0.8598
Trypanosoma brucei acetyl-CoA carboxylase 0.0179 0.2853 1
Schistosoma mansoni hypothetical protein 0.0051 0.0209 0.0209
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.0216 0.0041
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.015 0.2255 0.5436
Leishmania major acetyl-CoA carboxylase, putative 0.0179 0.2853 1
Loa Loa (eye worm) RNA binding protein 0.0457 0.8598 1
Onchocerca volvulus 0.0253 0.4377 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0068 0.0571 0.0571
Brugia malayi mbt repeat family protein 0.0051 0.0216 0.0048
Loa Loa (eye worm) MBCTL1 0.0058 0.0361 0.0221
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.4238 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0068 0.0571 0.0571
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.0361 0.0221
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0167 0.2609 0.8931
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.015 0.2255 0.2255
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0068 0.0571 0.1741
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0756 0.0591
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.1419 0.1477
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.0361 0.0189
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0179 0.2853 0.2725
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.0361 0.0189
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.02 0.3301 0.3182
Loa Loa (eye worm) hypothetical protein 0.0167 0.2609 0.2889
Echinococcus multilocularis geminin 0.0525 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0216 0.0216
Loa Loa (eye worm) pigment dispersing factor receptor c 0.016 0.2462 0.2714
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0068 0.0571 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.0361 0.0189
Schistosoma mansoni hypothetical protein 0.0167 0.2609 0.2609
Loa Loa (eye worm) hypothetical protein 0.016 0.2462 0.2714
Brugia malayi RNA binding protein 0.0457 0.8598 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0361 0.0221
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0756 0.0756
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0167 0.2609 0.2889
Loa Loa (eye worm) hypothetical protein 0.0051 0.0209 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0175 0.0175
Schistosoma mansoni tar DNA-binding protein 0.0457 0.8598 0.8598
Loa Loa (eye worm) TAR-binding protein 0.0457 0.8598 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0209 0.0035
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.015 0.2255 0.5436
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.0216 0.0048
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.0216 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0457 0.8598 0.8598
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0179 0.2853 1
Schistosoma mansoni hypothetical protein 0.0525 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0457 0.8598 1
Toxoplasma gondii TIM10 family protein, putative 0.015 0.2255 0.7382
Entamoeba histolytica hypothetical protein 0.0077 0.0756 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0457 0.8598 1
Schistosoma mansoni pyruvate carboxylase 0.0068 0.0571 0.0571
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0209 0.004

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 79.8 % Compound was tested for the production of cellular protein-linked DNA breaks when administered at a dose of 25 ug/mL ChEMBL. No reference
IC50 (functional) = 0.12 ug ml-1 Cytotoxicity of the compound was tested in KB cancer cell line ChEMBL. No reference
IC50 (functional) = 1 ug ml-1 Cytotoxicity of the compound was tested in MCF-7 cancer cell line ChEMBL. No reference
IC50 (functional) = 1 ug ml-1 Cytotoxicity of the compound was tested in SW480 cancer cell line ChEMBL. No reference
IC50 (functional) = 3 ug ml-1 Cytotoxicity of the compound was tested in KB VCR R cancer cell line ChEMBL. No reference
IC50 (functional) = 3.5 ug ml-1 Cytotoxicity of the compound was tested in HepG2-T14 cancer cell line ChEMBL. No reference
IC50 (functional) = 5 ug ml-1 Cytotoxicity of the compound was tested in KB VP-16 R cancer cell line ChEMBL. No reference
Inhibition (binding) = 145 % Compound was tested for the inhibition of Topoisomerase I when administered at a dose of 25 ug/mL ChEMBL. No reference

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

No literature references available for this target.

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