Detailed information for compound 214218

Basic information

Technical information
  • TDR Targets ID: 214218
  • Name: 8-chloro-5-methyl-5,6-dihydropyrido[1,2-a]qui nolin-3-one
  • MW: 245.704 | Formula: C14H12ClNO
  • H donors: 0 H acceptors: 1 LogP: 3.1 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)CC(c1n2ccc(=O)c1)C
  • InChi: 1S/C14H12ClNO/c1-9-6-10-7-11(15)2-3-13(10)16-5-4-12(17)8-14(9)16/h2-5,7-9H,6H2,1H3
  • InChiKey: GMJHHNMMSMCSKC-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 mexicana 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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, 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
Leishmania donovani 3-oxo-5-alpha-steroid 4-dehydrogenase-like 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 major 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
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, 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
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 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
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Mycobacterium ulcerans hypothetical protein 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
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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.1205 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0174 0.1056 0.0678
Schistosoma mansoni serine/threonine protein kinase 0.025 0.1846 0.0883
Loa Loa (eye worm) hypothetical protein 0.0112 0.0405 0.0405
Echinococcus multilocularis serine threonine protein kinase 0.0187 0.1189 0.0817
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Echinococcus granulosus BC026374 protein S09 family 0.0174 0.1056 0.0678
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0149 0.0788 0.0788
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Brugia malayi hypothetical protein 0.0174 0.1056 0.1056
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.1205 1
Brugia malayi protein kinase C3,putative 0.0143 0.0728 0.0728
Echinococcus multilocularis carboxylesterase 5A 0.1032 1 1
Echinococcus granulosus protein kinase C gamma type 0.0187 0.1189 0.0817
Loa Loa (eye worm) hypothetical protein 0.1032 1 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.018 0.1116 0.1116
Echinococcus multilocularis protein kinase c iota type 0.021 0.143 0.1068
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0117 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.1032 1 1
Onchocerca volvulus 0.0174 0.1056 0.4049
Echinococcus granulosus neuroligin 0.0174 0.1056 0.0678
Echinococcus multilocularis neuroligin 0.0174 0.1056 0.0678
Brugia malayi Carboxylesterase family protein 0.0174 0.1056 0.1056
Loa Loa (eye worm) hypothetical protein 0.0261 0.1962 0.1962
Echinococcus multilocularis serine:threonine protein kinase N2 0.02 0.1322 0.0955
Mycobacterium ulcerans hypothetical protein 0.0189 0.1205 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Echinococcus multilocularis para nitrobenzyl esterase 0.0174 0.1056 0.0678
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.1205 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.0439 0.0439
Brugia malayi Carboxylesterase family protein 0.0174 0.1056 0.1056
Onchocerca volvulus 0.0182 0.1136 0.4576
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.1205 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0189 0.1205 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Echinococcus multilocularis protein kinase c epsilon type 0.0269 0.204 0.1704
Onchocerca volvulus 0.0178 0.1096 0.431
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0174 0.1056 0.5
Loa Loa (eye worm) carboxylesterase 0.1032 1 1
Schistosoma mansoni atypical protein kinase C 0.0216 0.1489 0.0485
Loa Loa (eye worm) acetylcholinesterase 1 0.1032 1 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.1962 0.1962
Echinococcus granulosus carboxylesterase 5A 0.1032 1 1
Brugia malayi Carboxylesterase family protein 0.0174 0.1056 0.1056
Loa Loa (eye worm) hypothetical protein 0.0175 0.1062 0.1062
Echinococcus multilocularis Protein kinase C, brain isozyme 0.025 0.1846 0.1501
Loa Loa (eye worm) hypothetical protein 0.0261 0.1962 0.1962
Brugia malayi C1-like domain containing protein 0.018 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.0178 0.1096 0.1096
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Entamoeba histolytica PH domain containing protein kinase, putative 0.0136 0.0661 0.5483
Schistosoma mansoni protein kinase C mu 0.018 0.1116 0.0067
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0174 0.1056 0.0678
Echinococcus multilocularis acetylcholinesterase 0.1032 1 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.2619 0.2619
Onchocerca volvulus 0.0174 0.1056 0.4049
Echinococcus granulosus acetylcholinesterase 0.1032 1 1
Echinococcus granulosus protein kinase c epsilon type 0.0269 0.204 0.1704
Loa Loa (eye worm) hypothetical protein 0.0182 0.1136 0.1136
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0174 0.1056 0.0678
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.012 0.0487 0.0487
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0189 0.1205 1
Brugia malayi Carboxylesterase family protein 0.0174 0.1056 0.1056
Echinococcus granulosus serine:threonine protein kinase N2 0.0133 0.062 0.0224
Schistosoma mansoni serine/threonine protein kinase 0.0269 0.204 0.11
Echinococcus granulosus Protein kinase C brain isozyme 0.025 0.1846 0.1501
Schistosoma mansoni serine/threonine protein kinase 0.025 0.1846 0.0883
Loa Loa (eye worm) carboxylesterase 0.0174 0.1056 0.1056
Brugia malayi Carboxylesterase family protein 0.1032 1 1
Brugia malayi protein kinase C II. 0.0269 0.204 0.204
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0189 0.1205 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1205 0.1205
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0189 0.1205 0.5
Echinococcus multilocularis acetylcholinesterase 0.1032 1 1
Echinococcus granulosus protein kinase c iota type 0.021 0.143 0.1068
Brugia malayi Protein kinase c protein 2 0.0183 0.1144 0.1144
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Mycobacterium tuberculosis Carboxylesterase LipT 0.0174 0.1056 0.5
Loa Loa (eye worm) carboxylesterase 0.0174 0.1056 0.1056
Onchocerca volvulus 0.0174 0.1056 0.4049
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.018 0.1116 0.1116
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0269 0.204 0.204
Loa Loa (eye worm) hypothetical protein 0.0331 0.2684 0.2684
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0189 0.1205 0.1205
Onchocerca volvulus 0.0261 0.1962 1
Echinococcus granulosus para nitrobenzyl esterase 0.0174 0.1056 0.0678
Trichomonas vaginalis spcc417.12 protein, putative 0.0174 0.1056 0.8766
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0174 0.1056 0.5
Echinococcus granulosus acetylcholinesterase 0.1032 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1032 1 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1056 0.1056
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0174 0.1056 0.8766
Loa Loa (eye worm) hypothetical protein 0.0115 0.0439 0.0439
Onchocerca volvulus 0.0174 0.1056 0.4049
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0189 0.1205 0.5
Onchocerca volvulus 0.0174 0.1056 0.4049

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.88 uM Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells ChEMBL. 11020287
IC50 (binding) = 1.88 uM 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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