Detailed information for compound 988282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.448 | Formula: C22H21N7O2
  • H donors: 3 H acceptors: 6 LogP: 2.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)Nc1nc(NCCc2ccncc2)ncc1c1nnc(o1)C1CC1
  • InChi: 1S/C22H21N7O2/c30-17-5-3-16(4-6-17)26-19-18(21-29-28-20(31-21)15-1-2-15)13-25-22(27-19)24-12-9-14-7-10-23-11-8-14/h3-8,10-11,13,15,30H,1-2,9,12H2,(H2,24,25,26,27)
  • InChiKey: PBPZCBWBEMJSBP-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
Homo sapiens fms-related tyrosine kinase 3 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.009 0.1133 0.1
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0765 0.2714
Schistosoma mansoni chromobox protein 0.0141 0.2819 0.2712
Echinococcus granulosus acetylcholinesterase 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1133 0.1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0358 1 1
Schistosoma mansoni hypothetical protein 0.0174 0.3891 0.38
Echinococcus multilocularis chromobox protein 1 0.0141 0.2819 0.2712
Echinococcus granulosus chromobox protein 1 0.0141 0.2819 0.2712
Echinococcus granulosus carboxylesterase 5A 0.0358 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0061 0.0148 0.0524
Schistosoma mansoni eyes absent homolog 0.009 0.1133 0.1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.5777 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0061 0.0148 0.0524
Trichomonas vaginalis chromobox protein, putative 0.0085 0.0964 0.3419
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0079 0.0765 0.7562
Echinococcus granulosus acetylcholinesterase 0.0358 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0765 0.2714
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0085 0.0964 1
Echinococcus granulosus chromobox protein 1 0.0141 0.2819 0.2712
Loa Loa (eye worm) carboxylesterase 0.0358 1 1
Brugia malayi hypothetical protein 0.009 0.1133 0.1
Brugia malayi Heterochromatin protein 1 0.0141 0.2819 0.2712
Brugia malayi Carboxylesterase family protein 0.0358 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0141 0.2819 0.2712
Loa Loa (eye worm) hypothetical protein 0.0358 1 1
Echinococcus multilocularis acetylcholinesterase 0.0358 1 1
Brugia malayi chromobox protein homolog 3 0.0079 0.0765 0.0626
Echinococcus multilocularis geminin 0.0174 0.3891 0.38
Echinococcus multilocularis carboxylesterase 5A 0.0358 1 1
Onchocerca volvulus 0.0062 0.0199 0.0626
Trichomonas vaginalis chromobox protein, putative 0.0141 0.2819 1
Trichomonas vaginalis chromobox protein, putative 0.0085 0.0964 0.3419
Mycobacterium ulcerans carboxylesterase, LipT 0.0061 0.0148 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.3891 0.38
Trichomonas vaginalis chromobox protein, putative 0.0141 0.2819 1
Echinococcus multilocularis chromobox protein 1 0.0141 0.2819 0.2712
Echinococcus granulosus geminin 0.0174 0.3891 0.38
Loa Loa (eye worm) hypothetical protein 0.0079 0.0765 0.0626
Loa Loa (eye worm) acetylcholinesterase 1 0.0358 1 1
Echinococcus multilocularis acetylcholinesterase 0.0358 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0199 0.0052
Schistosoma mansoni chromobox protein 0.0141 0.2819 0.2712

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 3.2 nmol/L Antiproliferative activity against human MOLM13 cells after 72 hrs by WST-1 assay ChEMBL. 18835166
IC50 (binding) = 4.8 nmol/L Inhibition of GST-tagged FLT3 by ELISA ChEMBL. 18835166

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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