Detailed information for compound 376635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1680.91 | Formula: C76H105N21O19S2
  • H donors: 22 H acceptors: 20 LogP: -4.63 Rotable bonds: 42
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N)C(C)C)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)Cc2ccc(cc2)O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1c[nH]cn1
  • InChi: 1S/C76H105N21O19S2/c1-40(2)62(63(78)104)96-74(115)60-19-12-28-97(60)75(116)51(17-9-10-26-77)88-73(114)59-38-118-117-37-58(95-71(112)57(36-99)93-67(108)53(30-43-20-22-46(101)23-21-43)90-70(111)56(35-98)85-41(3)100)72(113)87-50(24-25-61(102)103)65(106)92-55(32-45-34-81-39-84-45)69(110)89-52(29-42-13-5-4-6-14-42)66(107)86-49(18-11-27-82-76(79)80)64(105)91-54(68(109)94-59)31-44-33-83-48-16-8-7-15-47(44)48/h4-8,13-16,20-23,33-34,39-40,49-60,62,83,98-99,101H,9-12,17-19,24-32,35-38,77H2,1-3H3,(H2,78,104)(H,81,84)(H,85,100)(H,86,107)(H,87,113)(H,88,114)(H,89,110)(H,90,111)(H,91,105)(H,92,106)(H,93,108)(H,94,109)(H,95,112)(H,96,115)(H,102,103)(H4,79,80,82)/t49-,50+,51+,52+,53-,54+,55-,56-,57-,58+,59+,60+,62+/m0/s1
  • InChiKey: AGJHLUTUFUSZBN-IBCATMSISA-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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.178 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.178 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1567 0.8764 1
Echinococcus multilocularis thymidylate synthase 0.1181 0.6534 0.742
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.01 0.028 0.0184
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0291 0.001
Treponema pallidum folylpolyglutamate synthetase (folC) 0.01 0.028 0.5
Brugia malayi dihydrofolate reductase family protein 0.1567 0.8764 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1567 0.8764 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.0291 0.0319
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Echinococcus granulosus thymidylate synthase 0.1181 0.6534 0.742
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0333 0.1626 0.174
Trichomonas vaginalis conserved hypothetical protein 0.0562 0.2951 1
Brugia malayi amidase 0.0333 0.1626 0.1844
Echinococcus granulosus dihydrofolate reductase 0.1567 0.8764 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.0291 0.0196
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.01 0.028 0.0562
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1181 0.6534 0.7371
Brugia malayi FolC bifunctional protein 0.01 0.028 0.0307
Mycobacterium tuberculosis Hypothetical protein 0.0562 0.2951 0.3148
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1181 0.6534 0.7455
Onchocerca volvulus 0.1181 0.6534 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.0291 0.0196
Loa Loa (eye worm) dihydrofolate reductase 0.1567 0.8764 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.0291 0.0319
Echinococcus granulosus fatty acid amide hydrolase 1 0.0333 0.1626 0.174
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0073 0.0121 0.0138
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.01 0.028 0.0184
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.178 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0562 0.2951 0.2748
Echinococcus granulosus fatty acid amide hydrolase 1 0.0333 0.1626 0.174
Mycobacterium ulcerans thymidylate synthase 0.1181 0.6534 0.7371
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0073 0.0121 0.0125
Chlamydia trachomatis dihydrofolate reductase 0.1567 0.8764 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.01 0.028 0.0184
Brugia malayi thymidylate synthase 0.1181 0.6534 0.7452
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.178 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0073 0.0121 0.0138
Schistosoma mansoni cathepsin D (A01 family) 0.0073 0.0121 0.0138
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0291 0.001
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1181 0.6534 0.7371
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1567 0.8764 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.01 0.028 0.0184
Trypanosoma brucei polo-like protein kinase 0.0102 0.0291 0.001
Schistosoma mansoni folylpolyglutamate synthase 0.01 0.028 0.032
Loa Loa (eye worm) FolC protein 0.01 0.028 0.0307
Loa Loa (eye worm) hypothetical protein 0.0333 0.1626 0.1844
Schistosoma mansoni amidase 0.0333 0.1626 0.1855
Brugia malayi Dihydrofolate reductase 0.1567 0.8764 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0121 0.0125
Giardia lamblia Kinase, PLK 0.0102 0.0291 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.0291 0.001
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.01 0.028 0.0161
Echinococcus multilocularis dihydrofolate reductase 0.1567 0.8764 1
Loa Loa (eye worm) thymidylate synthase 0.1181 0.6534 0.7452
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.0291 0.5
Brugia malayi hypothetical protein 0.0562 0.2951 0.3358
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.01 0.028 0.0161
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0291 0.0598
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.0291 0.0016
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.178 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0333 0.1626 0.174
Schistosoma mansoni dihydrofolate reductase 0.1567 0.8764 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0333 0.1626 0.1855
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.01 0.028 0.0161
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0291 0.0332

Activities

Activity type Activity value Assay description Source Reference
Relative potency (functional) = 32 Evaluated for relative potency in stimulating melanosome dispersion against Lizard skin (Anolis carolinensis). ChEMBL. 6600792
Relative potency (functional) = 10000 Evaluated for relative potency in stimulating melanosome dispersion against Frog skin melanophores (Rana pipiens) ChEMBL. 6600792

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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