Detailed information for compound 214639

Basic information

Technical information
  • TDR Targets ID: 214639
  • Name: 8-chloro-4,5-dimethyl-1,2,5,6-tetrahydropyrid o[1,2-a]quinolin-3-one
  • MW: 261.747 | Formula: C15H16ClNO
  • H donors: 0 H acceptors: 1 LogP: 3.3 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)CC(C1=C(C(=O)CCN21)C)C
  • InChi: 1S/C15H16ClNO/c1-9-7-11-8-12(16)3-4-13(11)17-6-5-14(18)10(2)15(9)17/h3-4,8-9H,5-7H2,1-2H3
  • InChiKey: ACIILYWZPSMNPS-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 steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Get druggable targets OG5_128852 All targets in OG5_128852
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania infantum 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128852 All targets in OG5_128852
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania donovani 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Entamoeba histolytica steroid 5-alpha reductase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania mexicana 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) 259 aa 254 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni methylthioadenosine phosphorylase 0.096 0.3473 0.3428
Echinococcus granulosus biogenic amine 5HT receptor 0.0143 0.0329 0.0263
Echinococcus multilocularis methylthioadenosine phosphorylase 0.096 0.3473 0.3428
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.096 0.3473 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.096 0.3473 0.4646
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.2656 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0755 0.2681 0.3662
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.096 0.3473 1
Brugia malayi uridine phosphorylase family protein 0.0755 0.2681 0.2631
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.0206 0.0569 0.0569
Echinococcus multilocularis sterol O acyltransferase 1 0.0217 0.0613 0.0549
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0755 0.2681 0.3662
Echinococcus multilocularis serotonin receptor 0.0143 0.0329 0.0263
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0755 0.2681 0.2631
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1734 0.6451 0.6426
Loa Loa (eye worm) uridine phosphorylase 0.0755 0.2681 0.3475
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.2656 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0755 0.2681 0.2681
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.2656 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.1734 0.6451 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1902 0.7096 0.7076
Echinococcus multilocularis uridine phosphorylase 1 0.0755 0.2681 0.2631
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.096 0.3473 0.3428
Schistosoma mansoni methylthioadenosine phosphorylase 0.0755 0.2681 0.2631
Echinococcus multilocularis serotonin receptor 0.0143 0.0329 0.0263
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.2656 1 1
Toxoplasma gondii phosphorylase family protein 0.0755 0.2681 0.4093
Schistosoma mansoni purine nucleoside phosphorylase 0.2656 1 1
Toxoplasma gondii phosphorylase family protein 0.0755 0.2681 0.4093
Mycobacterium tuberculosis Conserved hypothetical protein 0.0755 0.2681 0.2681
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.0503 0.0438
Schistosoma mansoni sterol O-acyltransferase 1 0.0217 0.0613 0.0549
Schistosoma mansoni uridine phosphorylase 0.0755 0.2681 0.2631
Leishmania major methylthioadenosine phosphorylase, putative 0.096 0.3473 1
Brugia malayi MTAP 0.096 0.3473 0.3428
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0755 0.2681 0.2681
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0755 0.2681 0.3662
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Entamoeba histolytica hypothetical protein 0.0755 0.2681 0.3662
Loa Loa (eye worm) hypothetical protein 0.0266 0.08 0.0696
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1902 0.7096 0.7076
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.2656 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0755 0.2681 0.2631
Schistosoma mansoni methylthioadenosine phosphorylase 0.096 0.3473 0.3428
Loa Loa (eye worm) hypothetical protein 0.0196 0.0532 0.0299
Mycobacterium leprae probable uridine phosphorylase 0.0755 0.2681 0.2681
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Giardia lamblia UPL-1 0.0755 0.2681 0.2631
Echinococcus granulosus methylthioadenosine phosphorylase 0.096 0.3473 0.3428
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0755 0.2681 0.2631
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.1734 0.6451 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0755 0.2681 0.2631
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.0503 0.0438
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0755 0.2681 0.2631
Trichomonas vaginalis conserved hypothetical protein 0.0755 0.2681 0.2631
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0755 0.2681 0.3662
Echinococcus granulosus uridine phosphorylase 1 0.0755 0.2681 0.2631
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.2656 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.1734 0.6451 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Leishmania major nucleoside phosphorylase-like protein 0.0755 0.2681 0.7673
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0755 0.2681 0.2631
Chlamydia trachomatis AMP nucleosidase 0.0755 0.2681 0.5
Trypanosoma brucei uridine phosphorylase 0.0755 0.2681 0.7673
Mycobacterium ulcerans hypothetical protein 0.0189 0.0503 0.0438
Treponema pallidum uridine phosphorylase (udp) 0.1734 0.6451 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1734 0.6451 0.6426
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0189 0.0503 0.1277
Loa Loa (eye worm) hypothetical protein 0.1902 0.7096 1
Schistosoma mansoni uridine phosphorylase 0.0755 0.2681 0.2631
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.0503 0.1277
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.0503 0.1277
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.096 0.3473 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.1734 0.6451 1
Brugia malayi Dopamine receptor protein 1 0.0266 0.08 0.0737
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0755 0.2681 0.2631
Echinococcus granulosus sterol O acyltransferase 1 0.0217 0.0613 0.0549
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0755 0.2681 0.2631
Echinococcus multilocularis purine nucleoside phosphorylase 0.1902 0.7096 0.7076
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0189 0.0503 0.0681
Loa Loa (eye worm) hypothetical protein 0.0189 0.0503 0.0257
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0755 0.2681 0.2631
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0755 0.2681 0.7673
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0189 0.0503 0.0438
Echinococcus granulosus purine nucleoside phosphorylase 0.2656 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2656 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.1734 0.6451 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.0613 0.042
Schistosoma mansoni biogenic amine (5HT) receptor 0.0143 0.0329 0.0263
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0755 0.2681 0.7673
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.0503 0.0438
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0189 0.0503 0.1277
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0755 0.2681 0.7673
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.1734 0.6451 1
Schistosoma mansoni purine nucleoside phosphorylase 0.2656 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.6 nM Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells ChEMBL. 11020287
IC50 (binding) = 15.6 nM Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells ChEMBL. 11020287

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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