Detailed information for compound 1958803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.53 | Formula: C31H32Cl2N6O3
  • H donors: 1 H acceptors: 5 LogP: 5.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1nc(ncc1c1nc2c(n1C(C)C)C(N(C2=O)c1cc(Cl)ccc1C)c1ccc(cc1C)Cl)N1CC(C1)(C)O
  • InChi: 1S/C31H32Cl2N6O3/c1-16(2)38-26-24(35-27(38)22-13-34-30(36-28(22)42-6)37-14-31(5,41)15-37)29(40)39(23-12-20(33)8-7-17(23)3)25(26)21-10-9-19(32)11-18(21)4/h7-13,16,25,41H,14-15H2,1-6H3
  • InChiKey: QDKRKAFLRSLXHA-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 MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL No 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
Echinococcus granulosus glycine receptor subunit beta 0.0125 0.0664 0.1747
Loa Loa (eye worm) LGC-31 protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0313 0.5607 0.5607
Echinococcus multilocularis nAChR subunit 0.0125 0.0664 0.1747
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0125 0.0664 0.1184
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0125 0.0664 0.1184
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0125 0.0664 0.1747
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0125 0.0664 0.0664
Mycobacterium tuberculosis Hypothetical protein 0.0116 0.0436 0.1148
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0125 0.0664 0.1747
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0244 0.3799 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0125 0.0664 0.1747
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Trichomonas vaginalis conserved hypothetical protein 0.0116 0.0436 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Mycobacterium ulcerans thymidylate synthase 0.0244 0.3799 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0125 0.0664 0.1184
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0125 0.0664 0.1747
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0125 0.0664 0.1747
Echinococcus multilocularis glycine receptor subunit beta 0.0125 0.0664 0.1747
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0125 0.0664 0.1747
Onchocerca volvulus 0.0244 0.3799 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0125 0.0664 0.0664
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0344 0.6415 1
Chlamydia trachomatis dihydrofolate reductase 0.01 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0125 0.0664 0.1184
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0344 0.6415 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0125 0.0664 0.1747
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0344 0.6415 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0244 0.3799 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0125 0.0664 0.1747
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Echinococcus granulosus glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Echinococcus granulosus nAChR subunit 0.0125 0.0664 0.1747
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0125 0.0664 0.1747
Echinococcus multilocularis glycine receptor subunit beta 0.0125 0.0664 0.1747
Brugia malayi Cation transporter family protein 0.0125 0.0664 0.1184
Loa Loa (eye worm) ACC-1 protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) thymidylate synthase 0.0244 0.3799 0.3799
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0125 0.0664 0.1747
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0125 0.0664 0.1747
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0125 0.0664 0.1184
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0344 0.6415 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0344 0.6415 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0125 0.0664 0.1747
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0125 0.0664 0.1747
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0125 0.0664 0.1184
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0125 0.0664 0.1184
Echinococcus multilocularis thymidylate synthase 0.0244 0.3799 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0125 0.0664 0.0664
Brugia malayi Cation transporter family protein 0.0125 0.0664 0.1184
Echinococcus granulosus glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Brugia malayi hypothetical protein 0.0116 0.0436 0.0778
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0125 0.0664 0.0664
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0125 0.0664 0.1747
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0125 0.0664 0.1184
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0125 0.0664 0.1747
Loa Loa (eye worm) ACC-1 protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0125 0.0664 0.0664
Echinococcus granulosus glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Brugia malayi excitatory GABA receptor EXP-1A 0.0125 0.0664 0.1184
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0244 0.3799 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0125 0.0664 0.1747
Echinococcus granulosus glycine receptor subunit beta 0.0125 0.0664 0.1747
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0125 0.0664 0.1747
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0313 0.5607 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0125 0.0664 0.1747
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.0664 0.1184
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0125 0.0664 0.1184
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Brugia malayi thymidylate synthase 0.0244 0.3799 0.6776
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0344 0.6415 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Brugia malayi Cation transporter family protein 0.0125 0.0664 0.1184
Schistosoma mansoni nAChR subunit 0.0125 0.0664 0.1747
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0125 0.0664 0.1747
Loa Loa (eye worm) hypothetical protein 0.0125 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0255 0.4094 0.4094
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0125 0.0664 0.1747
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0125 0.0664 0.1747
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0125 0.0664 0.1747
Echinococcus granulosus thymidylate synthase 0.0244 0.3799 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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