Detailed information for compound 337725

Basic information

Technical information
  • TDR Targets ID: 337725
  • Name: 3-[(E)-(3-methyl-2,3-dihydroinden-1-ylidene)m ethyl]pyridine
  • MW: 221.297 | Formula: C16H15N
  • H donors: 0 H acceptors: 1 LogP: 3.37 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1C/C(=C\c2cccnc2)/c2c1cccc2
  • InChi: 1S/C16H15N/c1-12-9-14(10-13-5-4-8-17-11-13)16-7-3-2-6-15(12)16/h2-8,10-12H,9H2,1H3/b14-10+
  • InChiKey: KMRIBBKLCIMDTB-GXDHUFHOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(E)-(3-methylindan-1-ylidene)methyl]pyridine
  • 3-[(E)-(3-methyl-1-indanylidene)methyl]pyridine
  • (3-Pyridylmethylene)indane 36a

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 tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0029 0.0062 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0031 0.0088 1
Mycobacterium tuberculosis Conserved protein 0.0029 0.0062 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0029 0.0062 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.018 0.2006 0.1956
Trichomonas vaginalis receptor histidine kinase, putative 0.0029 0.0062 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0031 0.0088 0.0043
Loa Loa (eye worm) heat shock protein 90 0.0029 0.0062 0.0062
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0029 0.0062 0.5
Entamoeba histolytica hypothetical protein 0.0031 0.0088 1
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0029 0.0062 0.5
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0029 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0803 1 1
Brugia malayi multidrug resistance related protein 1 0.0031 0.0088 0.0043
Plasmodium falciparum endoplasmin, putative 0.0029 0.0062 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0031 0.0088 0.0043
Loa Loa (eye worm) hypothetical protein 0.0515 0.6307 0.6307
Trichomonas vaginalis sensor histidine kinase, putative 0.0029 0.0062 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0029 0.0062 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0515 0.6307 1
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0029 0.0062 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.0031 0.0088 0.0043
Brugia malayi kinase, mitochondrial precursor 0.0515 0.6307 1
Mycobacterium tuberculosis Possible two component sensor kinase 0.0029 0.0062 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0029 0.0062 0.5
Trypanosoma brucei multidrug resistance protein E 0.0031 0.0088 0.0043
Trichomonas vaginalis heat shock protein, putative 0.0029 0.0062 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0029 0.0062 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0031 0.0088 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0515 0.6307 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0515 0.6307 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0029 0.0062 0.5
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.018 0.2006 0.3113
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0029 0.0062 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0029 0.0062 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0029 0.0062 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.0029 0.0062 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0031 0.0088 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0029 0.0062 0.5
Schistosoma mansoni multidrug resistance protein 0.0031 0.0088 0.0043
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0029 0.0062 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0486 0.5939 0.9411
Schistosoma mansoni multidrug resistance protein 0.0031 0.0088 0.0043
Trichomonas vaginalis heat shock protein, putative 0.0029 0.0062 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0031 0.0088 1
Trypanosoma brucei p-glycoprotein 0.0031 0.0088 0.0043
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0031 0.0088 0.0043
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0029 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0088 0.0088
Plasmodium vivax endoplasmin, putative 0.0029 0.0062 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0029 0.0062 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0031 0.0088 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0029 0.0062 0.5
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0029 0.0062 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0029 0.0062 0.5
Mycobacterium tuberculosis Probable two component sensor kinase 0.0029 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0062 0.0062
Leishmania major pentamidine resistance protein 1 0.0031 0.0088 0.0043
Mycobacterium ulcerans putative regultory protein 0.0029 0.0062 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0031 0.0088 0.0043
Trichomonas vaginalis receptor histidine kinase, putative 0.0029 0.0062 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0031 0.0088 0.0043
Trichomonas vaginalis endoplasmin, putative 0.0029 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0085 0.0085
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0029 0.0062 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0515 0.6307 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0209 0.2374 0.2326
Leishmania major developmentally regulated phosphoprotein-like protein 0.0515 0.6307 1
Loa Loa (eye worm) hypothetical protein 0.0803 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0031 0.0088 0.0027
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0029 0.0062 0.5
Plasmodium falciparum heat shock protein 90 0.0029 0.0062 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0031 0.0088 0.0043
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0515 0.6307 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0031 0.0088 0.0043
Giardia lamblia MRP-like ABC transporter 0.0031 0.0088 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0031 0.0088 0.0088
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0029 0.0062 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.0031 0.0088 1
Brugia malayi ABC transporter transmembrane region family protein 0.0031 0.0088 0.0043
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0029 0.0062 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0031 0.0088 0.0043
Plasmodium falciparum DNA topoisomerase 2 0.0029 0.0062 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0031 0.0088 0.0043
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0803 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0463 0.564 0.5613
Chlamydia trachomatis DNA gyrase subunit B 0.0029 0.0062 0.5
Leishmania major ABC-thiol transporter 0.0031 0.0088 0.0043
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0029 0.0062 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0031 0.0088 0.0043
Loa Loa (eye worm) hypothetical protein 0.0029 0.0062 0.0062
Entamoeba histolytica ABC transporter, putative 0.0031 0.0088 1
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0029 0.0062 0.5
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0029 0.0062 0.5
Leishmania major p-glycoprotein e 0.0031 0.0088 0.0043
Schistosoma mansoni multidrug resistance protein 0.0031 0.0088 0.0043
Plasmodium vivax heat shock protein 86, putative 0.0029 0.0062 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0029 0.0062 0.5
Toxoplasma gondii hypothetical protein 0.0803 1 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.018 0.2006 0.3113
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0029 0.0062 0.5
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0029 0.0062 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0029 0.0062 0.5
Mycobacterium ulcerans two component regulator - sensor kinase 0.0029 0.0062 0.5
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0062 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0029 0.0062 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0088 0.0088
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0029 0.0062 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0029 0.0062 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0029 0.0062 0.5
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0029 0.0062 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0031 0.0088 0.0043
Schistosoma mansoni pyruvate dehydrogenase 0.0515 0.6307 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.018 0.2006 0.3113
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0029 0.0062 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0029 0.0062 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0029 0.0062 0.5
Loa Loa (eye worm) endoplasmin 0.0029 0.0062 0.0062
Giardia lamblia Multidrug resistance-associated protein 1 0.0031 0.0085 0.8815
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0031 0.0088 0.0043
Giardia lamblia Multidrug resistance-associated protein 1 0.0031 0.0088 1
Schistosoma mansoni pyruvate dehydrogenase 0.0486 0.5939 0.9411
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0029 0.0062 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0029 0.0062 0.5
Schistosoma mansoni multidrug resistance protein 0.0031 0.0088 0.0043
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0029 0.0062 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0029 0.0062 0.0062
Mycobacterium ulcerans two component sensor kinase MprB 0.0029 0.0062 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0029 0.0062 0.5
Giardia lamblia ABC transporter, putative 0.0031 0.0088 1

Activities

Activity type Activity value Assay description Source Reference
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) = 13 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) = 13 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) = 3680 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) = 3680 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
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) = 47 % 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) = 47 % 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

1 literature reference was collected for this gene.

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