Detailed information for compound 1721120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.504 | Formula: C28H27Cl2N3OS
  • H donors: 1 H acceptors: 2 LogP: 6.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@@H]1CC[C@H](CC1)N(C(=O)c1sc2c(c1Cl)c(Cl)ccc2)Cc1cccc(c1)c1ccncc1
  • InChi: 1S/C28H27Cl2N3OS/c1-31-21-8-10-22(11-9-21)33(17-18-4-2-5-20(16-18)19-12-14-32-15-13-19)28(34)27-26(30)25-23(29)6-3-7-24(25)35-27/h2-7,12-16,21-22,31H,8-11,17H2,1H3/t21-,22-
  • InChiKey: OBYJCKCGYTYXFN-HZCBDIJESA-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
Mus musculus sonic hedgehog Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225
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
Brugia malayi Hint module family protein 0.0061 0.1321 0.1695
Trichomonas vaginalis CCR4-associated factor, putative 0.0181 0.5761 1
Onchocerca volvulus 0.0026 0.0018 0.5
Brugia malayi MAP kinase sur-1 0.005 0.0888 0.1132
Loa Loa (eye worm) hypothetical protein 0.0061 0.1321 0.1714
Loa Loa (eye worm) hypothetical protein 0.0061 0.1321 0.1714
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0023
Echinococcus multilocularis CCR4 NOT transcription complex subunit 7 0.0181 0.5761 0.7737
Schistosoma mansoni hypothetical protein 0.0165 0.5159 0.8951
Echinococcus multilocularis hedgehog 0.0226 0.744 1
Brugia malayi CCR4-NOT transcription complex subunit 7 0.0181 0.5761 0.747
Plasmodium falciparum CCR4-associated factor 1 0.0157 0.487 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0018 0.0023
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.4813 0.5
Toxoplasma gondii ccr4-associated factor family protein 0.0181 0.5761 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0888 0.0327
Schistosoma mansoni ccr4-associated factor 0.0181 0.5761 1
Leishmania major CCR4 associated factor, putative 0.0181 0.5761 0.5347
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0888 0.0327
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.4227 0.3871
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0888 0.0327
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.4227 0.3871
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0888 0.0327
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0888 0.1173
Brugia malayi Hint module family protein 0.0061 0.1321 0.1695
Giardia lamblia CCR4-NOT transcription complex, subunit 7 0.0181 0.5761 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0018 0.0023
Entamoeba histolytica CAF1 family ribonuclease, putative 0.0181 0.5761 0.5
Mycobacterium ulcerans hypothetical protein 0.0155 0.4813 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0888 0.1173
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0888 0.0327
Loa Loa (eye worm) CCR4-NOT transcription complex subunit 7 0.0181 0.5761 0.7476
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0888 0.1173
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0918 0.0358
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.7706 1
Trypanosoma cruzi CCR4-associated factor 1 0.0181 0.5761 0.55
Trichomonas vaginalis CCR4-associated factor, putative 0.0181 0.5761 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0888 0.0164
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0888 0.1516
Trypanosoma brucei protein kinase, putative 0.005 0.0888 0.0327
Trypanosoma brucei ccr4-not transcription complex subunit 0.0181 0.5761 0.55
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0888 0.1153
Giardia lamblia CCR4-NOT transcription complex, subunit 7 0.0181 0.5761 1
Echinococcus granulosus CCR4 NOT transcription complex subunit 7 0.0181 0.5761 0.7737
Plasmodium vivax CCR4-associated factor 1, putative 0.0181 0.5761 0.5
Trypanosoma cruzi ccr4-not transcription complex subunit 0.0181 0.5761 0.55
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.4227 0.3664
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0888 0.1173
Entamoeba histolytica CAF1 family ribonuclease, putative 0.0181 0.5761 0.5
Onchocerca volvulus 0.0026 0.0018 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 1 1
Echinococcus granulosus Desert hedgehog protein 0.0226 0.744 1
Brugia malayi follicle stimulating hormone receptor 0.0233 0.7706 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 32.44 pg/ml Activation of Shh pathway in human foreskin fibroblasts assessed as induction of maximum VEGF expression at 1 uM after 48 hrs by ELISA relative to control ChEMBL. 22985958
EC50 (functional) = 21.9 nM Activation of Shh pathway in mouse Shh-Light II cells assessed as induction of gli1 expression after 48 hrs by renilla luminescence assay ChEMBL. 22985958
IC50 (ADMET) = 250 uM Cytotoxicity against HUVEC after 24 hrs by WST-1 assay ChEMBL. 22985958

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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