Detailed information for compound 235708

Basic information

Technical information
  • TDR Targets ID: 235708
  • Name: bis(4-chlorophenyl)-(1H-pyrazol-4-yl)methanol
  • MW: 319.185 | Formula: C16H12Cl2N2O
  • H donors: 2 H acceptors: 2 LogP: 3.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(c1cn[nH]c1)(c1ccc(cc1)Cl)O
  • InChi: 1S/C16H12Cl2N2O/c17-14-5-1-11(2-6-14)16(21,13-9-19-20-10-13)12-3-7-15(18)8-4-12/h1-10,21H,(H,19,20)
  • InChiKey: MIRUIVSVSJTQDQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cytochrome P450 19A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 19A1   508 aa 450 aa 21.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 465 aa 21.5 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 19A1   508 aa 464 aa 24.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 473 aa 18.8 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 19A1   508 aa 448 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0112 0.3064 0.5274
Echinococcus multilocularis thymidylate synthase 0.0112 0.3064 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0157 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0157 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0112 0.3064 0.0775
Echinococcus granulosus thymidylate synthase 0.0112 0.3064 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.013 0.581 1
Brugia malayi thymidylate synthase 0.0112 0.3064 0.0775
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0157 1 0.5
Onchocerca volvulus Arrow homolog 0.011 0.2833 0.4876
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.013 0.581 1
Loa Loa (eye worm) hypothetical protein 0.013 0.581 1
Brugia malayi Trypsin family protein 0.013 0.581 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0112 0.3064 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0112 0.3064 0.5
Loa Loa (eye worm) thymidylate synthase 0.0112 0.3064 0.0775
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0157 1 0.5
Onchocerca volvulus 0.013 0.581 1
Loa Loa (eye worm) hypothetical protein 0.013 0.581 1
Mycobacterium ulcerans thymidylate synthase 0.0112 0.3064 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0157 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.03 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032
EC50 (binding) = 0.03 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032

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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