Detailed information for compound 1409417

Basic information

Technical information
  • TDR Targets ID: 1409417
  • Name: 4-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2 -a][1,4]benzodiazepine
  • MW: 294.778 | Formula: C18H15ClN2
  • H donors: 1 H acceptors: 0 LogP: 3.62 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C1NCc2c(n3c1ccc3)cccc2
  • InChi: 1S/C18H15ClN2/c19-15-7-3-6-13(11-15)18-17-9-4-10-21(17)16-8-2-1-5-14(16)12-20-18/h1-11,18,20H,12H2
  • InChiKey: FEPWBNKZJMBZST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • TimTec1_006001
  • A2946/0124071
  • MLS000660489
  • SMR000310008

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.035 0.3601 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0067 0.0111 0.0524
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.023 0.2122 0.2122
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0067 0.0111 0.0524
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.087 1 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0098 0.0462
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0098 0.0273
Schistosoma mansoni voltage-gated potassium channel 0.0067 0.0111 0.0309
Schistosoma mansoni voltage-gated potassium channel 0.0067 0.0111 0.0309
Echinococcus granulosus voltage gated potassium channel 0.0067 0.0111 0.0524
Loa Loa (eye worm) hypothetical protein 0.087 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0251 0.2382 0.6615
Toxoplasma gondii hypothetical protein 0.087 1 0.5
Loa Loa (eye worm) hypothetical protein 0.087 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.023 0.2122 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.023 0.2122 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0215 0.1936 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.2085 0.9825
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0098 0.0462
Loa Loa (eye worm) hypothetical protein 0.02 0.1748 0.1748
Schistosoma mansoni voltage-gated potassium channel 0.0251 0.2382 0.6615
Loa Loa (eye worm) MBCTL1 0.0066 0.0098 0.0098
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0098 0.0462
Loa Loa (eye worm) hypothetical protein 0.0067 0.0111 0.0111
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0098 0.0462
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0215 0.1936 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.2085 0.9825
Onchocerca volvulus 0.0058 0 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0067 0.0111 0.0524
Loa Loa (eye worm) hypothetical protein 0.0066 0.0098 0.0098
Echinococcus granulosus potassium voltage gated channel subfamily H 0.023 0.2122 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0098 0.0462
Echinococcus multilocularis voltage gated potassium channel 0.0067 0.0111 0.0524

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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