Detailed information for compound 1578542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2329.1 | Formula: C97H175ClN36O28
  • H donors: 37 H acceptors: 28 LogP: -14.44 Rotable bonds: 106
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)CCC(=O)N)CCCCN)CCCNC(=N)N)C)CCCCN)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCNC(=N)N)CCCCNC/C=C\Cl)CCC(=O)N)C)CCCNC(=N)N
  • InChi: 1S/C97H175ClN36O28/c1-49(2)45-66(87(154)119-53(6)94(161)162)129-84(151)64(31-33-69(103)139)125-79(146)58(24-11-15-37-100)123-82(149)62(28-19-42-113-96(107)108)127-89(156)68-30-21-44-134(68)93(160)52(5)118-78(145)57(23-10-14-36-99)120-72(142)47-115-71(141)46-116-90(157)73(54(7)136)131-88(155)67(48-135)130-83(150)59(25-12-16-38-101)124-81(148)61(27-18-41-112-95(105)106)122-77(144)51(4)117-91(158)74(55(8)137)132-86(153)65(32-34-70(104)140)126-80(147)60(26-13-17-39-111-40-22-35-98)128-92(159)75(56(9)138)133-85(152)63(121-76(143)50(3)102)29-20-43-114-97(109)110/h22,35,49-68,73-75,111,135-138H,10-21,23-34,36-48,99-102H2,1-9H3,(H2,103,139)(H2,104,140)(H,115,141)(H,116,157)(H,117,158)(H,118,145)(H,119,154)(H,120,142)(H,121,143)(H,122,144)(H,123,149)(H,124,148)(H,125,146)(H,126,147)(H,127,156)(H,128,159)(H,129,151)(H,130,150)(H,131,155)(H,132,153)(H,133,152)(H,161,162)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/b35-22-/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
  • InChiKey: NQKILYDOQUYJCO-PHIJOROVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
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
Leishmania major carboxylase, putative 0.1196 0.3708 0.3708
Leishmania major carbamoyl-phosphate synthase, putative 0.027 0.0712 0.0712
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0425 0.1214 0.3233
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.011 0.0193 0.0193
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.011 0.0193 0.0315
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.011 0.0193 0.0193
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0263 0.0688 0.0713
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.027 0.0712 0.1476
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0425 0.1214 0.2905
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.011 0.0193 0.0193
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.011 0.0193 0.0193
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.011 0.0193 0.0193
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.011 0.0193 0.0193
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0535 0.157 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0425 0.1214 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.314 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2272 0.7192 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.0105 0.0105
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0425 0.1214 0.2905
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.0105 0.0105
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1196 0.3708 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.303 0.9644 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.011 0.0193 0.02
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.011 0.0193 0.0315
Brugia malayi follicle stimulating hormone receptor 0.0263 0.0688 0.0713
Plasmodium falciparum carbamoyl phosphate synthetase 0.027 0.0712 0.0742
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.027 0.0712 0.1162
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.011 0.0193 0.0315
Toxoplasma gondii pyruvate carboxylase 0.1196 0.3708 0.3708
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.011 0.0193 0.0193
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.011 0.0193 0.0193
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0425 0.1214 0.2905
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1196 0.3708 0.3708
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.011 0.0193 0.0193
Loa Loa (eye worm) MH2 domain-containing protein 0.0068 0.0056 0.0058
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.011 0.0193 0.0193
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.027 0.0712 0.0712
Brugia malayi SWIRM domain containing protein 0.009 0.0128 0.0133
Loa Loa (eye worm) hypothetical protein 0.009 0.0128 0.0133
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0535 0.157 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.011 0.0193 0.02
Loa Loa (eye worm) hypothetical protein 0.0083 0.0105 0.0109
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.011 0.0193 0.0315
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0425 0.1214 0.2905
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.011 0.0193 0.02
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0425 0.1214 0.1214
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0425 0.1214 0.1214
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0425 0.1214 0.1981
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1196 0.3708 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0425 0.1214 0.1214
Loa Loa (eye worm) hypothetical protein 0.011 0.0193 0.02
Treponema pallidum pyruvate carboxylase subunit B 0.011 0.0193 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.0105 0.0105
Leishmania major acetyl-CoA carboxylase, putative 0.314 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1944 0.6129 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1196 0.3708 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.011 0.0193 0.0315
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.303 0.9644 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1196 0.3708 0.605
Echinococcus multilocularis Biotin lipoyl attachment 0.011 0.0193 0.0193
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0425 0.1214 0.1981
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1196 0.3708 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1196 0.3708 0.3708
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0425 0.1214 0.1214
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0425 0.1214 0.2905
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0425 0.1214 0.2905
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0572 0.1077
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.011 0.0193 0.0193
Trypanosoma brucei acetyl-CoA carboxylase 0.314 1 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.011 0.0193 0.0193
Schistosoma mansoni acetyl-CoA carboxylase 0.314 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0425 0.1214 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1196 0.3708 0.3708
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1196 0.3708 0.3708
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.011 0.0193 0.0315
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.011 0.0193 0.0193
Schistosoma mansoni carbamoyl-phosphate synthetase 0.027 0.0712 0.0712
Onchocerca volvulus 0.009 0.0128 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.011 0.0193 0.0193
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0425 0.1214 0.2905
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.011 0.0193 0.0193
Chlamydia trachomatis biotin carboxylase 0.1086 0.3352 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.011 0.0193 0.0315
Schistosoma mansoni pyruvate carboxylase 0.1196 0.3708 0.3708
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1196 0.3708 0.3708
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.011 0.0193 0.0193
Mycobacterium ulcerans pyruvate carboxylase 0.1196 0.3708 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.011 0.0193 0.0193
Trypanosoma brucei unspecified product 0.0786 0.2382 0.2382
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1196 0.3708 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0425 0.1214 0.1214
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1196 0.3708 0.3708
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0425 0.1214 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.314 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0068 0.0056 0.0058
Loa Loa (eye worm) hypothetical protein 0.0083 0.0105 0.0109
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1196 0.3708 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0425 0.1214 0.1214
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.011 0.0193 0.0193
Schistosoma mansoni aspartate carbamoyltransferase 0.027 0.0712 0.0712
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.011 0.0193 0.0193
Schistosoma mansoni carbamoyl-phosphate synthetase 0.027 0.0712 0.0712
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0425 0.1214 0.1214
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1196 0.3708 0.3708
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1196 0.3708 0.605
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.011 0.0193 0.0193
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0425 0.1214 0.2905
Loa Loa (eye worm) hypothetical protein 0.011 0.0193 0.02
Brugia malayi MH2 domain containing protein 0.0068 0.0056 0.0058
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1196 0.3708 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.314 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2272 0.7192 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0193 0.02
Toxoplasma gondii carbamoylphosphate synthetase 0.027 0.0712 0.0712
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.027 0.0712 0.0742
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0425 0.1214 0.1981
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.011 0.0193 0.0193
Echinococcus granulosus Biotin lipoyl attachment 0.011 0.0193 0.0193
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.027 0.0712 0.1476
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.027 0.0712 0.1162
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0425 0.1214 0.2905

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.9 uM Inhibition of LSD1 ChEMBL. 21596573
Kinact (binding) = 0.1 /min Irreversible inhibition of LSD1 ChEMBL. 21596573

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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