Detailed information for compound 1483096

Basic information

Technical information
  • TDR Targets ID: 1483096
  • Name: 4-(2-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: Clc1ccccc1C1NCc2c(n3c1ccc3)cccc2
  • InChi: 1S/C18H15ClN2/c19-15-8-3-2-7-14(15)18-17-10-5-11-21(17)16-9-4-1-6-13(16)12-20-18/h1-11,18,20H,12H2
  • InChiKey: FKCSRQZNFKVXFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • A3263/0138712
  • MLS000660490
  • SMR000310009

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acylamino acid releasing enzyme 0.003 0.056 0.0572
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0123 0.5219 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1819 0.1861
Schistosoma mansoni hypothetical protein 0.0205 0.9328 0.9541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2068 0.2068
Echinococcus granulosus prolyl endopeptidase 0.0153 0.6736 0.689
Loa Loa (eye worm) prolyl oligopeptidase 0.003 0.056 0.056
Trypanosoma cruzi oligopeptidase b 0.007 0.258 0.3271
Plasmodium vivax hypothetical protein, conserved 0.003 0.056 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1819 0.1819
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0153 0.6736 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.007 0.258 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0.056 0.5
Trypanosoma brucei prolyl endopeptidase 0.0153 0.6736 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0081 0.3132 0.4165
Loa Loa (eye worm) hypothetical protein 0.0041 0.1111 0.1111
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.007 0.258 0.3271
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0214 0.9776 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.003 0.056 0.0572
Plasmodium falciparum peptidase, putative 0.003 0.056 0.5
Brugia malayi hypothetical protein 0.0051 0.1615 0.1615
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.007 0.258 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.003 0.056 0.056
Echinococcus multilocularis prolyl endopeptidase 0.0153 0.6736 0.689
Brugia malayi prolyl oligopeptidase family protein 0.0153 0.6736 0.6736
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0081 0.3132 0.4165
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.003 0.056 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0081 0.3132 0.3203
Entamoeba histolytica hypothetical protein, conserved 0.003 0.056 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1111 0.1111
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.007 0.258 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.056 0.056
Schistosoma mansoni hypothetical protein 0.0205 0.9328 0.9541
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0081 0.3132 0.4165
Loa Loa (eye worm) hypothetical protein 0.0051 0.1615 0.1615
Giardia lamblia Alanyl dipeptidyl peptidase 0.003 0.056 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.003 0.056 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2068 0.2068
Trypanosoma brucei prolyl oligopeptidase, putative 0.007 0.258 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.003 0.056 0.056
Trypanosoma brucei oligopeptidase b 0.007 0.258 0.3271
Loa Loa (eye worm) prolyl oligopeptidase 0.0214 0.9776 0.9776
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2068 0.2068
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0214 0.9776 1
Brugia malayi prolyl oligopeptidase family protein 0.0081 0.3132 0.3132
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.007 0.258 0.3271
Giardia lamblia Alanyl dipeptidyl peptidase 0.003 0.056 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2068 0.2068
Schistosoma mansoni hypothetical protein 0.0041 0.1111 0.1136
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0.056 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0081 0.3132 0.3203
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0.056 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1819 0.1861
Brugia malayi prolyl oligopeptidase family protein 0.0214 0.9776 0.9776
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0214 0.9776 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.003 0.056 0.0572
Loa Loa (eye worm) hypothetical protein 0.0153 0.6736 0.6736
Echinococcus granulosus Dipeptidyl peptidase 9 0.0081 0.3132 0.3203
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1819 0.1819
Toxoplasma gondii prolyl endopeptidase 0.0153 0.6736 1
Echinococcus multilocularis geminin 0.0205 0.9328 0.9541
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1819 0.1861
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0153 0.6736 0.689
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1819 0.1861
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0081 0.3132 0.1328
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0214 0.9776 0.9314
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1819 0.1861
Entamoeba histolytica dipeptidyl-peptidase, putative 0.003 0.056 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1819 0.1861
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0081 0.3132 0.4165
Loa Loa (eye worm) hypothetical protein 0.003 0.056 0.056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1819 0.1861
Trichomonas vaginalis conserved hypothetical protein 0.003 0.056 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.003 0.056 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0153 0.6736 1
Trypanosoma cruzi oligopeptidase b 0.007 0.258 0.3271
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0153 0.6736 0.689
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.003 0.056 0.0572
Echinococcus granulosus geminin 0.0205 0.9328 0.9541
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0081 0.3132 0.4165

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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