Detailed information for compound 1257053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.84 | Formula: C18H23ClN2O3
  • H donors: 2 H acceptors: 3 LogP: 2.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CCC1=CCCN(C1=O)CCCCc1ccc(cc1)Cl
  • InChi: 1S/C18H23ClN2O3/c19-16-9-6-14(7-10-16)4-1-2-12-21-13-3-5-15(18(21)23)8-11-17(22)20-24/h5-7,9-10,24H,1-4,8,11-13H2,(H,20,22)
  • InChiKey: OIGWRWVUPJWCSK-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
Schistosoma mansoni adenosine kinase 0.0181 0.556 0.5593
Echinococcus multilocularis nibrin 0.0031 0.0362 0.0364
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0307 0.9941 0.9941
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0362 1
Entamoeba histolytica Ran family GTPase 0.0021 0.002 0.0061
Echinococcus granulosus importin subunit beta 1 0.0029 0.0283 0.0285
Plasmodium falciparum replication factor C subunit 1, putative 0.0031 0.0362 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.556 0.556
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.002 0.002
Trichomonas vaginalis replication factor C large subunit, putative 0.0031 0.0362 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.002 0.0035
Brugia malayi topoisomerase 0.0031 0.0362 0.0362
Giardia lamblia Replication factor C, subunit 1 0.0031 0.0362 1
Brugia malayi hypothetical protein 0.0113 0.3203 0.3203
Loa Loa (eye worm) hypothetical protein 0.0029 0.0283 0.0283
Leishmania major importin beta-1 subunit, putative 0.0023 0.0094 0.017
Toxoplasma gondii kinase, pfkB family protein 0.0181 0.556 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0031 0.0362 0.065
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0031 0.0362 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Schistosoma mansoni DNA ligase IV 0.0031 0.0362 0.0364
Echinococcus granulosus replication factor c subunit 1 0.0031 0.0362 0.0364
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.002 0.002
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0362 0.065
Onchocerca volvulus 0.016 0.4845 0.976
Schistosoma mansoni tar DNA-binding protein 0.0193 0.5997 0.6032
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0309 1 1
Chlamydia trachomatis DNA ligase 0.0031 0.0362 0.5
Brugia malayi Adenosine kinase-like 0.0181 0.556 0.556
Loa Loa (eye worm) hypothetical protein 0.0164 0.4964 0.4964
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0362 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.002 0.0035
Brugia malayi Importin beta-1 subunit 0.0029 0.0283 0.0283
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0094 0.2611
Entamoeba histolytica hypothetical protein 0.0113 0.3203 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0869 0.0869
Trypanosoma cruzi adenosine kinase, putative 0.0181 0.556 1
Echinococcus granulosus nibrin 0.0031 0.0362 0.0364
Schistosoma mansoni chromosome transmission fidelity factor 0.0031 0.0362 0.0364
Schistosoma mansoni hypothetical protein 0.0098 0.2675 0.2691
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0031 0.0362 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0869 0.0874
Echinococcus granulosus tar DNA binding protein 0.0193 0.5997 0.6032
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0031 0.0362 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0098 0.2675 0.2675
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0362 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0031 0.0362 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0094 0.2611
Echinococcus multilocularis GPCR, family 2 0.0098 0.2675 0.2691
Toxoplasma gondii ATPase, AAA family protein 0.0031 0.0362 0.065
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0283 0.0509
Echinococcus granulosus GPCR family 2 0.0098 0.2675 0.2691
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Echinococcus multilocularis replication factor c subunit 1 0.0031 0.0362 0.0364
Entamoeba histolytica hypothetical protein 0.0113 0.3203 1
Plasmodium vivax replication factor C subunit 1, putative 0.0031 0.0362 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.002 0.002
Schistosoma mansoni adenosine kinase 0.0181 0.556 0.5593
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0031 0.0362 0.0362
Mycobacterium tuberculosis Adenosine kinase 0.0021 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0193 0.5997 0.6032
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.002 0.0544
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0098 0.2675 0.2691
Leishmania major GTP-binding protein, putative 0.0021 0.002 0.0035
Schistosoma mansoni importin beta-1 0.0029 0.0283 0.0285
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.002 0.0035
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Entamoeba histolytica hypothetical protein 0.0113 0.3203 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.661 0.661
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0869 0.0869
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0869 0.0874
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Mycobacterium tuberculosis Ribokinase RbsK 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0113 0.3203 0.3222
Schistosoma mansoni hypothetical protein 0.0098 0.2675 0.2691
Brugia malayi latrophilin 2 splice variant baaae 0.0211 0.661 0.661
Brugia malayi DKFZp564C0469 protein 0.0031 0.0362 0.0362
Schistosoma mansoni hypothetical protein 0.0098 0.2675 0.2691
Brugia malayi RNA recognition motif domain containing protein 0.0193 0.5997 0.5997
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0283 0.0509
Leishmania major adenosine kinase, putative 0.0181 0.556 1
Brugia malayi Pax transcription activation domain interacting protein 0.0031 0.0362 0.0362
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0362 1
Echinococcus multilocularis snurportin 1 0.0307 0.9941 1
Onchocerca volvulus 0.0164 0.4964 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0869 0.0874
Echinococcus multilocularis adenosine kinase 0.0181 0.556 0.5593
Treponema pallidum DNA ligase (lig) 0.0031 0.0362 0.5
Brugia malayi Latrophilin receptor protein 2 0.0098 0.2675 0.2675
Schistosoma mansoni tar DNA-binding protein 0.0193 0.5997 0.6032
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0113 0.3203 0.3222
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0283 0.0285
Entamoeba histolytica hypothetical protein 0.0113 0.3203 1
Schistosoma mansoni topbp1 0.0031 0.0362 0.0364
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0362 0.065
Echinococcus granulosus adenosine kinase 0.0181 0.556 0.5593
Echinococcus granulosus snurportin 1 0.0307 0.9941 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0098 0.2675 0.2691
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.002 0.0035
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.002 0.002
Trypanosoma cruzi adenosine kinase, putative 0.0181 0.556 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0098 0.2675 0.2691
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0094 0.2611
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0869 0.0874
Loa Loa (eye worm) hypothetical protein 0.0031 0.0362 0.0362
Brugia malayi hypothetical protein 0.0031 0.0362 0.0362
Schistosoma mansoni tar DNA-binding protein 0.0193 0.5997 0.6032
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0869 0.0874
Onchocerca volvulus 0.0031 0.0362 0.0728
Schistosoma mansoni ran 0.0021 0.002 0.002
Entamoeba histolytica hypothetical protein 0.0023 0.0094 0.0295
Loa Loa (eye worm) hypothetical protein 0.0098 0.2675 0.2675
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0021 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0193 0.5997 0.5997
Brugia malayi hypothetical protein 0.0164 0.4964 0.4964
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0362 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0098 0.2675 0.2691
Schistosoma mansoni hypothetical protein 0.0307 0.9941 1
Schistosoma mansoni ran 0.0021 0.002 0.002
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0031 0.0362 0.1129
Brugia malayi Calcitonin receptor-like protein seb-1 0.0309 1 1
Schistosoma mansoni tar DNA-binding protein 0.0193 0.5997 0.6032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0869 0.0874
Schistosoma mansoni hypothetical protein 0.0211 0.661 0.6649
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0869 0.0874
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0031 0.0362 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0031 0.0362 0.065
Schistosoma mansoni topbp1 0.0031 0.0362 0.0364
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0094 0.017
Brugia malayi hypothetical protein 0.0031 0.0362 0.0362
Loa Loa (eye worm) RNA binding protein 0.0193 0.5997 0.5997
Trypanosoma brucei adenosine kinase, putative 0.0181 0.556 1
Trichomonas vaginalis ran, putative 0.0021 0.002 0.0544
Trypanosoma cruzi FHA domain containing protein, putative 0.0031 0.0362 0.065
Entamoeba histolytica hypothetical protein 0.0031 0.0362 0.1129
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0031 0.0362 0.065
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0031 0.0362 0.5
Schistosoma mansoni hypothetical protein 0.0098 0.2675 0.2691
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0113 0.3203 0.3222
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0031 0.0362 1
Schistosoma mansoni transcription factor LCR-F1 0.0113 0.3203 0.3222
Brugia malayi RNA binding protein 0.0193 0.5997 0.5997
Plasmodium vivax importin-beta 2, putative 0.0029 0.0283 0.7708
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0098 0.2675 0.2675
Brugia malayi RNA, U transporter 1 0.0082 0.2124 0.2124
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0283 0.0509
Brugia malayi TAR-binding protein 0.0193 0.5997 0.5997
Schistosoma mansoni tar DNA-binding protein 0.0193 0.5997 0.6032
Plasmodium falciparum importin beta, putative 0.0029 0.0283 0.7708
Loa Loa (eye worm) hypothetical protein 0.0309 1 1
Loa Loa (eye worm) TAR-binding protein 0.0193 0.5997 0.5997
Trypanosoma brucei adenosine kinase, putative 0.0181 0.556 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1.79 uM Growth inhibition of human NUGC3 cells ChEMBL. 20850971
GI50 (functional) = 2.46 uM Growth inhibition of human ACHN cells ChEMBL. 20850971
GI50 (functional) = 2.88 uM Growth inhibition of human NCI-H23 cells ChEMBL. 20850971
GI50 (functional) = 3.3 uM Growth inhibition of human HCT15 cells ChEMBL. 20850971
IC50 (functional) = 2.56 uM Growth inhibition of human MDA-MB-231 cells ChEMBL. 20850971
IC50 (functional) = 4.15 uM Growth inhibition of human PC3 cells ChEMBL. 20850971
permeability (ADMET) = 20.389 cm/s Apparent permeability across human Caco-2 cells ChEMBL. 20850971

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20850971

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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