Detailed information for compound 339563

Basic information

Technical information
  • TDR Targets ID: 339563
  • Name: 5-[(Z)-(5-methoxy-2,3-dihydroinden-1-ylidene) methyl]-1,3-thiazole
  • MW: 243.324 | Formula: C14H13NOS
  • H donors: 0 H acceptors: 1 LogP: 3.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CC/C/2=C/c1cncs1
  • InChi: 1S/C14H13NOS/c1-16-12-4-5-14-10(6-12)2-3-11(14)7-13-8-15-9-17-13/h4-9H,2-3H2,1H3/b11-7-
  • InChiKey: YBVSJXCRZPLUNH-XFFZJAGNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(Z)-(5-methoxyindan-1-ylidene)methyl]thiazole
  • 5-[(Z)-(5-methoxy-1-indanylidene)methyl]thiazole
  • (5-Thiazolemethylene)indane 27b

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0028 0.0069 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0508 0.7051 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0508 0.7051 1
Trypanosoma brucei multidrug resistance protein E 0.003 0.0099 0.0043
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0069 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0028 0.0069 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0508 0.7051 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0099 1
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0028 0.0069 0.5
Mycobacterium tuberculosis Possible two component sensor kinase 0.0028 0.0069 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.003 0.0099 0.0043
Brugia malayi kinase, mitochondrial precursor 0.0508 0.7051 1
Mycobacterium tuberculosis Conserved protein 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0028 0.0069 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0178 0.2242 0.2188
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0099 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0028 0.0069 0.5
Trichomonas vaginalis sensor histidine kinase, putative 0.0028 0.0069 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.003 0.0099 0.0043
Loa Loa (eye worm) hypothetical protein 0.0508 0.7051 0.7051
Mycobacterium leprae Probable two-component sensor kinase 0.0028 0.0069 0.5
Plasmodium falciparum endoplasmin, putative 0.0028 0.0069 0.5
Brugia malayi multidrug resistance related protein 1 0.003 0.0099 0.0043
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0028 0.0069 0.5
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0028 0.0069 0.5
Loa Loa (eye worm) hypothetical protein 0.0711 1 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0028 0.0069 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.003 0.0099 0.0043
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0028 0.0069 0.5
Loa Loa (eye worm) heat shock protein 90 0.0028 0.0069 0.0069
Entamoeba histolytica hypothetical protein 0.003 0.0099 1
Mycobacterium tuberculosis Probable two component sensor kinase 0.0028 0.0069 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0028 0.0069 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0028 0.0069 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0099 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0099 0.0099
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.003 0.0099 0.0043
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0028 0.0069 0.5
Plasmodium vivax endoplasmin, putative 0.0028 0.0069 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0028 0.0069 0.5
Trichomonas vaginalis endoplasmin, putative 0.0028 0.0069 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0095 0.0095
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0099 0.0043
Mycobacterium ulcerans putative regultory protein 0.0028 0.0069 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.003 0.0099 0.0043
Trichomonas vaginalis receptor histidine kinase, putative 0.0028 0.0069 0.5
Leishmania major pentamidine resistance protein 1 0.003 0.0099 0.0043
Loa Loa (eye worm) hypothetical protein 0.0028 0.0069 0.0069
Mycobacterium leprae Probable two component sensor kinase MprB 0.0028 0.0069 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0099 1
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0028 0.0069 0.5
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0178 0.2242 0.3113
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0028 0.0069 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0028 0.0069 0.5
Trypanosoma brucei p-glycoprotein 0.003 0.0099 0.0043
Schistosoma mansoni multidrug resistance protein 0.003 0.0099 0.0043
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0069 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0099 1
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0028 0.0069 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.048 0.6639 0.9411
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0028 0.0069 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0099 0.0043
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0711 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0463 0.6391 0.6366
Leishmania major ABC-thiol transporter 0.003 0.0099 0.0043
Chlamydia trachomatis DNA gyrase subunit B 0.0028 0.0069 0.5
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0028 0.0069 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0099 0.0043
Plasmodium falciparum DNA topoisomerase 2 0.0028 0.0069 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.003 0.0099 0.0043
Plasmodium vivax heat shock protein 86, putative 0.0028 0.0069 0.5
Leishmania major p-glycoprotein e 0.003 0.0099 0.0043
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0028 0.0069 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0099 0.0043
Entamoeba histolytica ABC transporter, putative 0.003 0.0099 1
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0028 0.0069 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0069 0.0069
Plasmodium falciparum heat shock protein 90 0.0028 0.0069 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0028 0.0069 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0508 0.7051 1
Loa Loa (eye worm) hypothetical protein 0.0711 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.0099 0.003
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0028 0.0069 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0206 0.2653 0.2602
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0508 0.7051 1
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.0099 0.0043
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0028 0.0069 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.003 0.0099 0.0043
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.003 0.0099 0.0099
Giardia lamblia MRP-like ABC transporter 0.003 0.0099 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0028 0.0069 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.003 0.0099 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.003 0.0099 0.0043
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0099 0.0043
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0508 0.7051 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0028 0.0069 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0099 0.0043
Schistosoma mansoni pyruvate dehydrogenase 0.048 0.6639 0.9411
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0028 0.0069 0.5
Loa Loa (eye worm) endoplasmin 0.0028 0.0069 0.0069
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0095 0.8815
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0099 0.0043
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0099 1
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0028 0.0069 0.5
Giardia lamblia ABC transporter, putative 0.003 0.0099 1
Loa Loa (eye worm) TOPoisomerase family member 0.0028 0.0069 0.0069
Mycobacterium ulcerans two component sensor kinase MprB 0.0028 0.0069 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0028 0.0069 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0099 0.0099
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0028 0.0069 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0028 0.0069 0.5
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0069 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0028 0.0069 0.5
Toxoplasma gondii hypothetical protein 0.0711 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0028 0.0069 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0178 0.2242 0.3113
Mycobacterium ulcerans two component regulator - sensor kinase 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0028 0.0069 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0028 0.0069 0.5
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0028 0.0069 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0028 0.0069 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0028 0.0069 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0178 0.2242 0.3113
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0028 0.0069 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.003 0.0099 0.0043
Schistosoma mansoni pyruvate dehydrogenase 0.0508 0.7051 1
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0028 0.0069 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.316 Inhibition of aromatase ChEMBL. 20638757
IC50 (binding) nM In vitro inhibitory concentration against human CYP11B1 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound; nd is not determined ChEMBL. 15743198
IC50 (binding) 0 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound; nd is not determined ChEMBL. 15743198
IC50 (binding) = 5 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 5 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4830 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4830 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4.83 uM Inhibition of aromatase ChEMBL. 20638757
Inhibition (binding) % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound; nd is not determined ChEMBL. 15743198
Inhibition (binding) 0 % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound; nd is not determined ChEMBL. 15743198
Inhibition (binding) = 17 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198
Inhibition (binding) = 17 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.