Detailed information for compound 1712074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.337 | Formula: C17H19Cl2N5S
  • H donors: 1 H acceptors: 2 LogP: 3.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(c(c1)Cl)N1CCN(CC1)C(=S)Nc1cc(C)cc(n1)C
  • InChi: 1S/C17H19Cl2N5S/c1-11-7-12(2)21-15(8-11)22-17(25)24-5-3-23(4-6-24)16-14(19)9-13(18)10-20-16/h7-10H,3-6H2,1-2H3,(H,21,22,25)
  • InChiKey: WFCZZDLFANYGCX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 4 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_129142 All targets in OG5_129142
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase Get druggable targets OG5_129142 All targets in OG5_129142
Mycobacterium ulcerans dehydratase Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. Get druggable targets OG5_129142 All targets in OG5_129142
Brugia malayi maoC like domain containing protein Get druggable targets OG5_129142 All targets in OG5_129142
Neospora caninum peroxisomal multifunctional enzyme, putative Get druggable targets OG5_129142 All targets in OG5_129142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129142 All targets in OG5_129142
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Toxoplasma gondii MaoC family domain-containing protein Get druggable targets OG5_129142 All targets in OG5_129142
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Get druggable targets OG5_129142 All targets in OG5_129142
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 Get druggable targets OG5_129142 All targets in OG5_129142
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Candida albicans similar to C.tropicalis HDE1 (P22414) peroxisomal trifunctional hydratase-dehydrogenase-epimerase important in fatty acid beta-o Get druggable targets OG5_129142 All targets in OG5_129142
Neospora caninum peroxisomal multifunctional enzyme type 2, putative Get druggable targets OG5_129142 All targets in OG5_129142
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129142 All targets in OG5_129142
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi maoC like domain containing protein 0.0048 0.308 0.308
Entamoeba histolytica hypothetical protein 0.0028 0.0549 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.308 0.308
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0043 0.2441 1
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0549 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0549 0.5
Onchocerca volvulus 0.01 1 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0549 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 1 0.5
Mycobacterium ulcerans dehydratase 0.0048 0.308 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0549 0.1781
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0549 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0549 0.1781
Mycobacterium ulcerans hypothetical protein 0.0048 0.308 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0549 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0549 0.5
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0549 0.5
Toxoplasma gondii MaoC family domain-containing protein 0.0029 0.063 0.0432
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0048 0.308 1
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0549 0.5
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0048 0.308 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0549 0.1781
Echinococcus granulosus L aminoadipate semialdehyde 0.01 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. Gel-Based Assay for Inhibitos of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase): Chemistry Optimization Follow up. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.8061 uM PubChem BioAssay. Extended Characterization of HPGD Inhibitors: Counterscreen Against HSD17b4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. Gel-Based Assay for Inhibitos of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase): Chemistry Optimization Follow up. (Class of assay: confirmatory) ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.