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

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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