Detailed information for compound 312354

Basic information

Technical information
  • TDR Targets ID: 312354
  • Name: 3-[(Z)-(4-chloro-2,3-dihydroinden-1-ylidene)m ethyl]pyridine
  • MW: 241.715 | Formula: C15H12ClN
  • H donors: 0 H acceptors: 1 LogP: 3.67 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc2c1CC/C/2=C/c1cccnc1
  • InChi: 1S/C15H12ClN/c16-15-5-1-4-13-12(6-7-14(13)15)9-11-3-2-8-17-10-11/h1-5,8-10H,6-7H2/b12-9-
  • InChiKey: OAISOHCDZRMGCP-XFXZXTDPSA-N  

Network

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Synonyms

  • 3-[(Z)-(4-chloroindan-1-ylidene)methyl]pyridine
  • 3-[(Z)-(4-chloro-1-indanylidene)methyl]pyridine
  • (3-Pyridylmethylene)indane 25b

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
Toxoplasma gondii cytochrome p450 superfamily protein 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
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Schistosoma mansoni slit 0.0677 0.1969 0.1969
Echinococcus multilocularis neurogenic locus notch protein 4 0.0677 0.1969 0.1969
Brugia malayi Animal haem peroxidase family protein 0.192 1 1
Brugia malayi Blistered cuticle protein 3 0.192 1 1
Echinococcus granulosus fibropellin Ia 0.0677 0.1969 0.1969
Echinococcus granulosus protein jagged 1 0.0677 0.1969 0.1969
Onchocerca volvulus 0.192 1 1
Schistosoma mansoni cell polarity protein 0.0677 0.1969 0.1969
Onchocerca volvulus 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Schistosoma mansoni peroxidasin 0.192 1 1
Brugia malayi Animal haem peroxidase family protein 0.192 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1029 0.4242 0.4242
Brugia malayi Calcium binding EGF domain containing protein 0.0677 0.1969 0.1969
Echinococcus multilocularis neurogenic locus protein delta 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Echinococcus granulosus neurogenic locus notch protein 4 0.0677 0.1969 0.1969
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) animal heme peroxidase 0.192 1 1
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Echinococcus multilocularis protein jagged 1 0.0677 0.1969 0.1969
Echinococcus granulosus neural cadherin 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Echinococcus multilocularis neurogenic locus protein delta 0.0677 0.1969 0.1969
Brugia malayi Animal haem peroxidase family protein 0.192 1 1
Echinococcus granulosus neurogenic locus notch protein 0.0677 0.1969 0.1969
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1029 0.4242 0.4242
Loa Loa (eye worm) blistered cuticle protein 3 0.192 1 1
Loa Loa (eye worm) animal heme peroxidase 0.192 1 1
Onchocerca volvulus 0.1029 0.4242 0.4242
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Onchocerca volvulus 0.192 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.1029 0.4242 0.4242
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Onchocerca volvulus 0.0677 0.1969 0.1969
Schistosoma mansoni septate junction protein 0.0677 0.1969 0.1969
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Echinococcus multilocularis fibropellin Ia 0.0677 0.1969 0.1969
Brugia malayi Cadherin domain containing protein 0.0677 0.1969 0.1969
Onchocerca volvulus 0.0677 0.1969 0.1969
Schistosoma mansoni peroxidasin 0.192 1 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0677 0.1969 0.1969
Onchocerca volvulus 0.0677 0.1969 0.1969
Echinococcus multilocularis protein jagged 1 0.0677 0.1969 0.1969
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.1029 0.4242 0.4242
Onchocerca volvulus Peroxidasin homolog 0.192 1 1
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Echinococcus granulosus protein jagged 2 0.0677 0.1969 0.1969
Echinococcus granulosus slit 2 protein 0.0677 0.1969 0.1969
Brugia malayi Muscle positioning protein 4 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Trypanosoma cruzi hypothetical protein, conserved 0.0372 0 0.5
Echinococcus multilocularis slit 2 protein 0.0677 0.1969 0.1969
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0677 0.1969 0.1969
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Onchocerca volvulus 0.089 0.3346 0.3346
Echinococcus multilocularis protein jagged 2 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Echinococcus multilocularis neurogenic locus notch protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Leishmania major hypothetical protein, conserved 0.0372 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.192 1 1
Onchocerca volvulus Peroxidase homolog 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Onchocerca volvulus Peroxidase homolog 0.192 1 1
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Echinococcus multilocularis peroxidasin 0.192 1 1
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) animal heme peroxidase 0.192 1 1
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Onchocerca volvulus 0.0677 0.1969 0.1969
Echinococcus granulosus protein jagged 1 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Echinococcus multilocularis fat cadherin tumor suppressor 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Brugia malayi Calcium binding EGF domain containing protein 0.0677 0.1969 0.1969
Toxoplasma gondii cytochrome p450 superfamily protein 0.0922 0.3552 1
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Echinococcus multilocularis notch 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Onchocerca volvulus 0.0677 0.1969 0.1969
Brugia malayi Animal haem peroxidase family protein 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi Delta serrate ligand family protein 0.0677 0.1969 0.1969
Echinococcus granulosus notch 0.0677 0.1969 0.1969
Echinococcus granulosus peroxidasin 0.192 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0372 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi notch-like transmembrane receptor 0.0677 0.1969 0.1969
Toxoplasma gondii EGF family domain-containing protein 0.0677 0.1969 0.5543
Brugia malayi Trypsin family protein 0.1029 0.4242 0.4242
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Brugia malayi Peroxidasin 0.192 1 1
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Echinococcus multilocularis neural cadherin 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi Cadherin domain containing protein 0.0677 0.1969 0.1969
Brugia malayi GCC2 and GCC3 family protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) notch protein 0.0677 0.1969 0.1969
Onchocerca volvulus Dual oxidase homolog 0.192 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0372 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Schistosoma mansoni laminin gamma-3 chain 0.0677 0.1969 0.1969
Brugia malayi Calcium binding EGF domain containing protein 0.0677 0.1969 0.1969
Echinococcus granulosus neurogenic locus notch protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Schistosoma mansoni hypothetical protein 0.0677 0.1969 0.1969
Loa Loa (eye worm) Notch2 0.0677 0.1969 0.1969
Onchocerca volvulus Slit protein homolog 0.0677 0.1969 0.1969
Loa Loa (eye worm) animal heme peroxidase 0.192 1 1
Schistosoma mansoni notch 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Brugia malayi EGF-like domain containing protein 0.0677 0.1969 0.1969
Echinococcus granulosus protein jagged 2 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Echinococcus granulosus neurogenic locus protein delta 0.0677 0.1969 0.1969
Giardia lamblia High cysteine protein 0.0677 0.1969 0.5
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Echinococcus granulosus delta-like protein 1 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0677 0.1969 0.1969
Onchocerca volvulus Putative cubilin 0.0677 0.1969 0.1969
Onchocerca volvulus Neurogenic locus notch homolog 0.0677 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.192 1 1
Brugia malayi Animal haem peroxidase family protein 0.192 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.192 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.638 Inhibition of aromatase ChEMBL. 20638757
IC50 (binding) = 31 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) = 31 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) = 230 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) = 230 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) = 657 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 657 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 0.23 uM Inhibition of aromatase ChEMBL. 20638757
Inhibition (binding) = 32 % 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 ChEMBL. 15743198
Inhibition (binding) = 32 % 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 ChEMBL. 15743198
Inhibition (binding) = 83 % 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) = 83 % 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
Selectivity ratio (binding) = 21.1 In vitro IC50 ratio of the compound against human CYP11B1 to that of human CYP11B2 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.

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