Detailed information for compound 1521520

Basic information

Technical information
  • TDR Targets ID: 1521520
  • Name: N'-(benzoyl)-2-pyrrol-1-ylbenzohydrazide
  • MW: 305.331 | Formula: C18H15N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)NNC(=O)c1ccccc1n1cccc1
  • InChi: 1S/C18H15N3O2/c22-17(14-8-2-1-3-9-14)19-20-18(23)15-10-4-5-11-16(15)21-12-6-7-13-21/h1-13H,(H,19,22)(H,20,23)
  • InChiKey: SATGOWLCENJTDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-(benzoyl)-2-pyrrol-1-yl-benzohydrazide
  • N'-(oxo-phenylmethyl)-2-(1-pyrrolyl)benzohydrazide
  • N'-phenylcarbonyl-2-pyrrol-1-yl-benzohydrazide
  • ZINC01394331
  • MLS000327132
  • N'-benzoyl-2-(1H-pyrrol-1-yl)benzenecarbohydrazide
  • SMR000179659
  • 6P-349S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0067 0.7409 0.5
Brugia malayi hypothetical protein 0.0037 0.3104 0.3104
Echinococcus multilocularis Ankyrin 0.0015 0.0018 0.0018
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.8515 0.8515
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.3104 0.3104
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0018 0.0023
Brugia malayi hypothetical protein 0.0067 0.7409 0.7409
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.3104 0.3104
Echinococcus granulosus Ankyrin 0.0015 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0083 0.9669 1
Schistosoma mansoni hypothetical protein 0.0037 0.3104 0.401
Echinococcus multilocularis jun protein 0.0086 1 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.178 0.178
Entamoeba histolytica hypothetical protein 0.0037 0.3104 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.3104 0.401
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.178 0.1826
Schistosoma mansoni jun-related protein 0.007 0.774 1
Entamoeba histolytica hypothetical protein 0.0037 0.3104 0.5
Echinococcus granulosus jun protein 0.0086 1 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.8515 0.8515
Entamoeba histolytica hypothetical protein 0.0037 0.3104 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.3104 0.5
Schistosoma mansoni hypothetical protein 0.007 0.774 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 11.22018454 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 35.48133892 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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