Detailed information for compound 1511074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.792 | Formula: C18H16ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 3.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)COc1ccc2c(c1)CCCc1n2c(=O)[nH]n1
  • InChi: 1S/C18H16ClN3O2/c19-14-6-4-12(5-7-14)11-24-15-8-9-16-13(10-15)2-1-3-17-20-21-18(23)22(16)17/h4-10H,1-3,11H2,(H,21,23)
  • InChiKey: YVHNXLIXYHQLSB-UHFFFAOYSA-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
Mycobacterium ulcerans thioesterase 0.0043 0.1164 0.1122
Onchocerca volvulus 0.0089 0.2904 0.8525
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.3172 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0781 0.0781
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0013 0.0048 0.015
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0041 0.1109 0.1067
Mycobacterium tuberculosis Hypothetical protein 0.0015 0.0144 0.0455
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0034 0.0834 0.0791
Mycobacterium ulcerans polyketide synthase Pks13 0.0076 0.2432 0.2396
Loa Loa (eye worm) RecQ helicase 0.0028 0.0617 0.0617
Schistosoma mansoni blooms syndrome DNA helicase 0.0022 0.0396 0.0396
Mycobacterium tuberculosis Conserved protein 0.0015 0.0144 0.0455
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.1484 0.6044
Mycobacterium ulcerans polyketide synthase Pks9 0.0034 0.0834 0.0791
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0013 0.0048 0.0297
Loa Loa (eye worm) hypothetical protein 0.007 0.2191 0.2191
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0781 0.0781
Echinococcus granulosus bloom syndrome protein 0.0028 0.0617 0.1945
Brugia malayi Bloom's syndrome protein homolog 0.0028 0.0617 0.0617
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0033 0.081 0.5055
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0019 0.0277 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.3172 0.3172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.3407 0.3407
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0043 0.1164 0.4398
Loa Loa (eye worm) hypothetical protein 0.0086 0.2788 0.2788
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0054 0.1603 0.6337
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0144 0.0017
Loa Loa (eye worm) acyl carrier protein 0.0024 0.0448 0.0448
Mycobacterium leprae Probable polyketide synthase Pks1 0.0054 0.1603 0.6337
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0076 0.2432 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0054 0.1603 0.6541
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0128 0.0256
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1351 0.1239
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.1351 0.1239
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0042 0.1135 0.4587
Schistosoma mansoni hypothetical protein 0.0032 0.0781 0.0781
Mycobacterium ulcerans polyketide synthase 0.0051 0.1484 0.1443
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0489 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0043 0.1164 0.4711
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0016 0.0156 0.0505
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0128 0.0256
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1395 0.1395
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.1484 0.1443
Mycobacterium ulcerans thioesterase TesA 0.0043 0.1164 0.1122
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0037 0.0944 0.3791
Schistosoma mansoni hypothetical protein 0.0032 0.0781 0.0781
Echinococcus multilocularis GPCR, family 2 0.0032 0.0781 0.2464
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0054 0.1603 0.6337
Mycobacterium ulcerans polyketide synthase MbtD 0.0016 0.0156 0.0109
Loa Loa (eye worm) fatty acid synthase 0.005 0.1458 0.1458
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0781 0.2464
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0013 0.0048 0.0048
Mycobacterium tuberculosis Polyketide synthase Pks2 0.005 0.1425 0.5799
Schistosoma mansoni hypothetical protein 0.007 0.2191 0.2191
Loa Loa (eye worm) hypothetical protein 0.0029 0.0641 0.0641
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0029 0.0657 0.2593
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0013 0.0048 0.5
Trypanosoma brucei polo-like protein kinase 0.0096 0.3172 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.3172 0.3172
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0128 0.0256
Brugia malayi AMP-binding enzyme family protein 0.0048 0.1358 0.1358
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0054 0.1603 0.6541
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0013 0.0048 0.0048
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1395 0.4397
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1395 0.1395
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0781 0.2464
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.1603 0.6541
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1395 0.4397
Giardia lamblia Kinase, PLK 0.0096 0.3172 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.3172 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.005 0.1425 0.5799
Echinococcus multilocularis bloom syndrome protein 0.0028 0.0617 0.1945
Trichomonas vaginalis DNA helicase recq, putative 0.0028 0.0617 0.0496
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0041 0.1109 0.1067
Mycobacterium ulcerans fatty acid synthase Fas 0.0016 0.0169 0.0122
Mycobacterium leprae Polyketide synthase Pks13 0.0076 0.2432 1
Schistosoma mansoni kinase 0.0049 0.1399 0.1399
Onchocerca volvulus Fatty acid synthase homolog 0.0092 0.3023 0.9182
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.3407 0.3407
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.1603 0.1563
Mycobacterium ulcerans polyketide synthase 0.0054 0.1603 0.1563
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.3172 1
Schistosoma mansoni hypothetical protein 0.0032 0.0781 0.0781
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0051 0.1484 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0021 0.0342 0.128
Loa Loa (eye worm) hypothetical protein 0.0032 0.0781 0.0781
Schistosoma mansoni methyltransferase-related 0.0015 0.0144 0.0144
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0051 0.1484 0.6044
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0076 0.2432 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3407 0.3407
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1395 0.4397
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.1484 0.1443
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0013 0.0048 0.0048
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1395 0.4397
Echinococcus granulosus GPCR family 2 0.0032 0.0781 0.2464
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2191 0.2191
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0026 0.0535 0.334
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0051 0.1484 0.1484
Leishmania major hypothetical protein, conserved 0.0015 0.0144 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1395 0.1395
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0041 0.1109 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0051 0.1484 0.581
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0781 0.2464
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0097 0.3201 0.3201
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0016 0.0169 0.0558
Loa Loa (eye worm) hypothetical protein 0.0141 0.4855 0.4855
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0013 0.0048 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.1603 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1395 0.1395
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.3172 0.3172
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0048 0.1358 0.5519
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.3172 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0013 0.0048 0.0974
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0034 0.0834 0.2941
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0013 0.0048 0.015
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0781 0.0781
Toxoplasma gondii type I fatty acid synthase, putative 0.0036 0.0931 0.581
Trichomonas vaginalis DNA helicase recq1, putative 0.0028 0.0617 0.0496
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.1358 0.1358
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.1484 0.1443
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0781 0.2464
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.1603 0.1563
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0051 0.1484 0.6044
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.3172 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0268 0.1673
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0018 0.0226 0.0795
Schistosoma mansoni hypothetical protein 0.0032 0.0781 0.0781
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.3172 1
Brugia malayi AMP-binding enzyme family protein 0.0016 0.0156 0.0156
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.3407 0.3407
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.3172 0.3083
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.3172 1
Giardia lamblia Methyltransferase like 2 0.0015 0.0144 0.0454
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.1484 0.1443
Brugia malayi Methyltransferase-like protein 4 0.0015 0.0144 0.0144
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1395 0.1395

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 40.1 mg kg-1 Anticonvulsant activity in ip dosed Swiss mouse assessed as protection against maximal electroshock-induced seizures administered 30 mins before electroshock challenge measured after 30 mins ChEMBL. 21303724
TD50 (ADMET) > 931.2 mg kg-1 Neurotoxicity against Swiss mouse after 4 hrs by rotarod ataxia test ChEMBL. 21303724

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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