Detailed information for compound 1930998

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.201 | Formula: C17H13BrN2O3
  • H donors: 1 H acceptors: 3 LogP: 4.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cc(nn1c1ccc(cc1)Br)C(=O)O
  • InChi: 1S/C17H13BrN2O3/c1-23-14-8-2-11(3-9-14)16-10-15(17(21)22)19-20(16)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22)
  • InChiKey: ZXIZQEMPJSAWAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens replication protein A1, 70kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Putative replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma brucei gambiense replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Echinococcus granulosus replication protein A 70 kDa DNA binding Get druggable targets OG5_127539 All targets in OG5_127539
Theileria parva replication factor A protein, putative Get druggable targets OG5_127539 All targets in OG5_127539
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania mexicana replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma congolense Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania infantum replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma cruzi Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium knowlesi replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania braziliensis replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium berghei replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Cryptosporidium hominis replication protein A 70kDa Get druggable targets OG5_127539 All targets in OG5_127539
Schistosoma japonicum ko:K07466 replication factor A1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania donovani Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium falciparum replication protein A1, large subunit Get druggable targets OG5_127539 All targets in OG5_127539
Babesia bovis replication factor-a protein 1 (rpa1) family protein Get druggable targets OG5_127539 All targets in OG5_127539
Trypanosoma brucei Replication factor A protein 1 Get druggable targets OG5_127539 All targets in OG5_127539
Schistosoma mansoni replication factor A 1 rfa1 Get druggable targets OG5_127539 All targets in OG5_127539
Candida albicans similar to single-stranded DNA binding protein involved in DNA-damage repair Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium vivax replication protein A1, large subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Plasmodium yoelii putative replication A protein Get druggable targets OG5_127539 All targets in OG5_127539
Brugia malayi replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Echinococcus multilocularis replication protein A 70 kDa DNA binding Get druggable targets OG5_127539 All targets in OG5_127539
Candida albicans similar to single-stranded DNA binding protein involved in DNA-damage repair Get druggable targets OG5_127539 All targets in OG5_127539
Cryptosporidium parvum Rf-A (OB fold protein) Get druggable targets OG5_127539 All targets in OG5_127539
Loa Loa (eye worm) replication factor A 73 kDa subunit Get druggable targets OG5_127539 All targets in OG5_127539
Entamoeba histolytica replication factor A protein 1, putative Get druggable targets OG5_127539 All targets in OG5_127539
Leishmania major replication factor A, 51kDa subunit, putative Get druggable targets OG5_127539 All targets in OG5_127539
Neospora caninum hypothetical protein Get druggable targets OG5_127539 All targets in OG5_127539
Trichomonas vaginalis replication factor A 1, rfa1, putative Get druggable targets OG5_127539 All targets in OG5_127539
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii subtilisin SUB8 0.0036 0.0221 1
Toxoplasma gondii subtilisin SUB6 0.0036 0.0221 1
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.002 0.0082 0.3732
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0221 0.7356
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0221 0.7356
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0221 0.7356
Toxoplasma gondii subtilisin SUB10 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Plasmodium falciparum subtilisin-like protease 3 0.0036 0.0221 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.118 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0042 0.0271 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trypanosoma brucei subtilisin peptidase 0.0036 0.0221 1
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0036 0.0221 1
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0036 0.0221 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Leishmania major subtilisin-like serine peptidase 0.0036 0.0221 1
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0038 0.0233 1
Toxoplasma gondii subtilisin SUB9 0.0036 0.0221 1
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0042 0.0271 0.0051
Plasmodium falciparum subtilisin-like protease 2 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0036 0.0221 0.5
Toxoplasma gondii subtilisin SUB2 0.0036 0.0221 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.004 0.0253 0.9053
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Plasmodium vivax subtilisin-like protease 1 0.0036 0.0221 1
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0036 0.0221 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Plasmodium vivax subtilisin-like serine protease, putative 0.0036 0.0221 1
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0036 0.0221 0.5
Toxoplasma gondii subtilisin SUB7 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0442 0.3687 1
Plasmodium vivax subtilisin-like protease 2, putative 0.0036 0.0221 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Plasmodium falciparum subtilisin-like protease 1 0.0036 0.0221 1
Entamoeba histolytica replication factor A protein 1, putative 0.0018 0.0065 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0036 0.0221 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0036 0.0221 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0042 0.0271 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium leprae Possible secreted protease 0.0036 0.0221 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0042 0.0271 0.0144
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Loa Loa (eye worm) subtilase 0.118 1 1
Toxoplasma gondii subtilisin SUB1 0.0036 0.0221 1
Brugia malayi replication factor A 73 kDa subunit 0.0042 0.0271 0.0051
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0036 0.0221 0.5
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0442 0.3687 1
Trypanosoma cruzi subtilisin peptidase 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Toxoplasma gondii subtilisin SUB5 0.0036 0.0221 1
Toxoplasma gondii subtilisin SUB4 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0036 0.0221 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0036 0.0221 0.5
Schistosoma mansoni replication factor A 1 rfa1 0.0042 0.0271 0.0051
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Toxoplasma gondii subtilisin SUB11 0.0036 0.0221 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0221 0.7356
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0042 0.0271 0.0144
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0036 0.0221 1
Toxoplasma gondii subtilisin SUB12 0.0036 0.0221 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0221 0.7356

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 24 % Displacement of FITC-ATRIP/FITC-ATRIP2 peptide probe from RPA70N protein (unknown origin) at 500 uM incubated for 1 hr by fluorescence polarization anisotropy assay ChEMBL. 25699140
Kd (binding) > 500 nM Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay ChEMBL. 25699140

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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