Detailed information for compound 1019619

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.509 | Formula: C23H30N4O3
  • H donors: 0 H acceptors: 3 LogP: 4.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc(cc1C(=O)N1CCCC1)N(c1ccc(cc1)[N+](=O)[O-])CC1CCCCC1
  • InChi: 1S/C23H30N4O3/c1-24-17-21(15-22(24)23(28)25-13-5-6-14-25)26(16-18-7-3-2-4-8-18)19-9-11-20(12-10-19)27(29)30/h9-12,15,17-18H,2-8,13-14,16H2,1H3
  • InChiKey: VHKZXRZTMAVRKT-UHFFFAOYSA-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 androgen receptor Starlite/ChEMBL References

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
Echinococcus multilocularis protein dispatched 1 0.005 0.0271 0.0158
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0117 0.1079 0.3095
Schistosoma mansoni hypothetical protein 0.0043 0.0176 0.0742
Brugia malayi Cytochrome P450 family protein 0.0053 0.0305 0.0443
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0218 0.2315 0.6776
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0064 0.0442 0.1198
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0199 0.2082 0.6084
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.2673 0.2587
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0218 0.2315 0.6814
Onchocerca volvulus 0.005 0.0272 0.0385
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0103 0.0912 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0116 0.0004
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0272 0.1915
Schistosoma mansoni patched 1 0.0044 0.0195 0.098
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0051 0.0285 0.4351
Onchocerca volvulus 0.0364 0.4101 0.9835
Mycobacterium ulcerans polyketide synthase Pks9 0.0136 0.1311 0.3644
Brugia malayi Methyltransferase-like protein 4 0.0062 0.041 0.0689
Mycobacterium tuberculosis Conserved protein 0.0062 0.041 0.1102
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0051 0.0285 0.1223
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0389 0.44 1
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0031 0.004 0.0118
Echinococcus multilocularis protein patched 0.0044 0.0195 0.0081
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0218 0.2315 0.6701
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.031 0.0913
Schistosoma mansoni hypothetical protein 0.0043 0.0176 0.0742
Leishmania major hypothetical protein, conserved 0.0062 0.041 1
Toxoplasma gondii ABC1 family protein 0.0038 0.0116 0.0497
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0104 0.0932 1
Onchocerca volvulus Fatty acid synthase homolog 0.037 0.4168 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0064 0.0442 0.0996
Loa Loa (eye worm) hypothetical protein 0.0054 0.0317 0.0721
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0654 0.281
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0116 0.0225
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0218 0.2315 0.6776
Toxoplasma gondii type I fatty acid synthase 0.0031 0.004 0.0173
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0116 0.0225
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0171 0.1742 0.5128
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.0305 0.0691
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.2673 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0205 0.2159 0.6312
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0205 0.2159 0.6228
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0116 0.0225
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0116 0.0004
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0136 0.1311 0.386
Brugia malayi hypothetical protein 0.0247 0.2673 0.5969
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0218 0.2315 0.6814
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0083 0.0668 0.1871
Schistosoma mansoni methyltransferase-related 0.0062 0.041 0.3614
Loa Loa (eye worm) acyl carrier protein 0.0094 0.0807 0.2001
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0051 0.0285 0.0515
Mycobacterium ulcerans Type I modular polyketide synthase 0.0205 0.2159 0.6228
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.005 0.0268 0.0678
Loa Loa (eye worm) beta-lactamase 0.0038 0.0116 0.0197
Echinococcus multilocularis expressed conserved protein 0.0097 0.0836 0.0729
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0165 0.167 0.4916
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0051 0.0285 0.0515
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.0654 0.0545
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0051 0.0285 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0082 0.0654 1
Mycobacterium tuberculosis Conserved protein 0.0038 0.0116 0.0225
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0195 0.0313
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 0.164
Loa Loa (eye worm) hypothetical protein 0.0115 0.1059 0.2657
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0116 0.1768
Mycobacterium leprae Probable polyketide synthase Pks1 0.0218 0.2315 0.6814
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0205 0.2159 0.6356
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Giardia lamblia Methyltransferase like 2 0.0062 0.041 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0195 0.0404
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 0.164
Brugia malayi beta-lactamase family protein 0.0038 0.0116 0.0001
Loa Loa (eye worm) fatty acid synthase 0.0202 0.2126 0.5441
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0105 0.0934 0.4012
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.259 0.7598
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.0654 0.1925
Echinococcus multilocularis Niemann Pick C1 protein 0.0147 0.1451 0.1351
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0168 0.1703 0.4954
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0051 0.0285 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0051 0.0285 0.5732
Mycobacterium leprae Polyketide synthase Pks13 0.0306 0.3397 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0015 0.023
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0051 0.0285 1
Brugia malayi beta-lactamase family protein 0.0038 0.0116 0.0001
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0199 0.2083 0.6087
Brugia malayi beta-lactamase 0.0038 0.0116 0.0001
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0051 0.0285 0.0637
Mycobacterium ulcerans thioesterase TesA 0.0171 0.1742 0.4956
Mycobacterium ulcerans polyketide synthase MbtD 0.0063 0.0426 0.0945
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0051 0.0285 0.0395
Mycobacterium tuberculosis Probable thioesterase TesA 0.0171 0.1742 0.5069
Brugia malayi CHE-14 protein 0.0044 0.0195 0.0187
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0063 0.0426 0.1149
Mycobacterium ulcerans polyketide synthase MbtC 0.0051 0.0285 0.0515
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0195 0.2703
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.007 0.0517 0.1419
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Mycobacterium ulcerans polyketide synthase Pks13 0.0306 0.3397 1
Schistosoma mansoni hypothetical protein 0.0043 0.0176 0.0742
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0205 0.2159 0.477
Echinococcus granulosus Niemann Pick C1 protein 0.0103 0.0912 0.3116
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.031 0.0197
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0116 0.0001
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0051 0.0285 0.2073
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0205 0.2159 0.6356
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0205 0.2159 0.6312
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0147 0.1454 0.4212
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0306 0.3397 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0064 0.0442 0.1303
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0199 0.2082 0.6084
Entamoeba histolytica acyl-CoA synthetase, putative 0.0045 0.0212 0.1208
Mycobacterium leprae Probable lipase LipE 0.0038 0.0116 0.034
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0205 0.2159 0.6312
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0116 0.0225
Mycobacterium ulcerans polyketide synthase 0.0218 0.2315 0.6701
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0051 0.0285 0.0171
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0218 0.2315 0.6701
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.031 0.0762
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0136 0.1311 0.3644
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0029 0.0015 0.023
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.0654 0.2106
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0116 0.034
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0654 0.281
Loa Loa (eye worm) hypothetical protein 0.0044 0.0195 0.0404
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0165 0.167 0.4737
Mycobacterium ulcerans thioesterase 0.0171 0.1742 0.4956
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0116 0.0197
Echinococcus granulosus expressed conserved protein 0.0097 0.0836 0.2818
Onchocerca volvulus 0.0199 0.2083 0.4856
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0116 0.0225
Loa Loa (eye worm) hypothetical protein 0.0247 0.2673 0.6868
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.041 0.1102
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0195 0.0081
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0133 0.128 0.55
Loa Loa (eye worm) hypothetical protein 0.0103 0.0912 0.2275
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0116 0.0225
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0199 0.2083 0.5331
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0218 0.2315 0.6776
Schistosoma mansoni hypothetical protein 0.005 0.0272 0.1915
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0205 0.2159 0.6228
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0116 0.0001
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0654 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0654 0.1601
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Loa Loa (eye worm) hypothetical protein 0.0345 0.3873 1
Mycobacterium tuberculosis Conserved protein 0.0038 0.0116 0.0225
Loa Loa (eye worm) hypothetical protein 0.0038 0.0116 0.0197
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0306 0.3397 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0219 0.2327 1
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0116 0.0225
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0051 0.0285 0.4351
Echinococcus granulosus Niemann Pick C1 protein 0.0147 0.1451 0.5223
Schistosoma mansoni hypothetical protein 0.0043 0.0176 0.0742
Mycobacterium ulcerans polyketide synthase 0.0205 0.2159 0.6228
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.031 0.0804
Brugia malayi Niemann-Pick C1 protein precursor 0.0103 0.0912 0.186
Toxoplasma gondii type I fatty acid synthase, putative 0.0146 0.1438 0.6179
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.041 1
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0195 0.0313
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0051 0.0285 0.0662
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0165 0.167 0.4737
Brugia malayi Probable ClpP-like protease 0.0082 0.0654 0.1257
Brugia malayi AMP-binding enzyme family protein 0.0199 0.2083 0.4593
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.031 0.0804
Mycobacterium ulcerans Type I modular polyketide synthase 0.0205 0.2159 0.6228
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0272 0.0365
Mycobacterium tuberculosis Conserved protein 0.0038 0.0116 0.0225
Echinococcus multilocularis Niemann Pick C1 protein 0.0103 0.0912 0.0806
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.0654 0.6598
Brugia malayi AMP-binding enzyme family protein 0.0064 0.0438 0.0754

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.88 uM Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method ChEMBL. 18571420
Ki (binding) = 0.52 uM Displacement of [3H]testosterone from wild type human androgen receptor ChEMBL. 18571420

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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