Detailed information for compound 1011917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.579 | Formula: C31H27N5O
  • H donors: 2 H acceptors: 3 LogP: 6.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)Nc1ccc2c(c1)N(C)CCC2
  • InChi: 1S/C31H27N5O/c1-36-19-7-10-21-13-18-25(20-28(21)36)32-30(37)23-14-16-24(17-15-23)33-31-34-27-12-6-5-11-26(27)29(35-31)22-8-3-2-4-9-22/h2-6,8-9,11-18,20H,7,10,19H2,1H3,(H,32,37)(H,33,34,35)
  • InChiKey: MHRSJPMSGYSJTM-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
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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0281 0.4111
Brugia malayi Inositol-1 0.0041 0.0281 0.1238
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0049 0.0114
Brugia malayi PHD-finger family protein 0.0026 0.008 0.0354
Onchocerca volvulus 0.0073 0.0684 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1781 0.7838
Brugia malayi Hint module family protein 0.0061 0.054 0.2377
Brugia malayi Bromodomain containing protein 0.004 0.026 0.1142
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.162 0.3792
Schistosoma mansoni tar DNA-binding protein 0.0196 0.2273 1
Echinococcus multilocularis tar DNA binding protein 0.0196 0.2273 0.2273
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0023 0.0102
Schistosoma mansoni hypothetical protein 0.0164 0.187 0.8229
Schistosoma mansoni bromodomain containing protein 0.0066 0.0594 0.2614
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0101 0.0443
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0267 0.1177
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0684 0.1193
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0684 0.301
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Echinococcus granulosus lamin dm0 0.0027 0.0101 0.0236
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0684 0.1193
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.162 0.7126
Echinococcus multilocularis zinc finger protein 0.002 0.0009 0.0009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.162 0.162
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0684 0.301
Loa Loa (eye worm) hypothetical protein 0.0158 0.1781 0.7838
Echinococcus multilocularis tumor protein p63 0.035 0.4271 0.4271
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0684 0.1193
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0145 0.162 0.7126
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Echinococcus granulosus Desert hedgehog protein 0.0226 0.2668 0.6246
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0684 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Echinococcus granulosus GPCR family 2 0.005 0.0391 0.0915
Schistosoma mansoni inositol monophosphatase 0.0041 0.0281 0.1238
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0267 0.0626
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0391 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0196 0.2273 1
Schistosoma mansoni hypothetical protein 0.0021 0.0023 0.0102
Brugia malayi RNA binding protein 0.0196 0.2273 1
Echinococcus granulosus tumor protein p63 0.035 0.4271 1
Echinococcus granulosus tar DNA binding protein 0.0196 0.2273 0.5322
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0684 0.301
Giardia lamblia DINP protein human, muc B family 0.002 0 0.5
Echinococcus multilocularis hedgehog 0.0226 0.2668 0.2668
Echinococcus granulosus intermediate filament protein 0.0027 0.0101 0.0236
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0281 0.4111
Echinococcus multilocularis GPCR, family 2 0.005 0.0391 0.0391
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0281 0.0659
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.162 0.162
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0684 1
Brugia malayi beta-lactamase family protein 0.0073 0.0684 0.301
Brugia malayi intermediate filament protein 0.0027 0.0101 0.0443
Schistosoma mansoni inositol monophosphatase 0.0041 0.0281 0.1238
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0281 0.4111
Mycobacterium ulcerans hypothetical protein 0.0073 0.0684 1
Onchocerca volvulus 0.0051 0.0409 0.5286
Mycobacterium tuberculosis Conserved protein 0.0073 0.0684 0.1193
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0281 0.0281
Loa Loa (eye worm) hypothetical protein 0.0042 0.0292 0.1286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.162 0.3792
Brugia malayi beta-lactamase 0.0073 0.0684 0.301
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0464 0.5735 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0101 0.0443
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0684 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1138 0.5006
Schistosoma mansoni hypothetical protein 0.0164 0.187 0.8229
Echinococcus granulosus geminin 0.0164 0.187 0.4379
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0684 0.1193
Entamoeba histolytica hypothetical protein 0.004 0.0267 0.9507
Trichomonas vaginalis esterase, putative 0.0073 0.0684 1
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0684 0.1193
Echinococcus multilocularis geminin 0.0164 0.187 0.187
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0684 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0101 0.0443
Schistosoma mansoni hypothetical protein 0.0165 0.1874 0.8246
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0684 0.0684
Echinococcus granulosus zinc finger protein 0.002 0.0009 0.0021
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0281 0.5
Mycobacterium ulcerans lipase LipD 0.0073 0.0684 1
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0684 1
Loa Loa (eye worm) beta-lactamase 0.0073 0.0684 0.301
Loa Loa (eye worm) hypothetical protein 0.0073 0.0694 0.3052
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0281 0.4111
Entamoeba histolytica hypothetical protein 0.004 0.0267 0.9507
Schistosoma mansoni tar DNA-binding protein 0.0196 0.2273 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0101 0.0443
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0267 0.0267
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0684 1
Schistosoma mansoni lamin 0.0027 0.0101 0.0443
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0145 0.162 0.7126
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0391 0.0915
Entamoeba histolytica hypothetical protein 0.004 0.0267 0.9507
Mycobacterium tuberculosis Conserved protein 0.0073 0.0684 0.1193
Mycobacterium ulcerans beta-lactamase 0.0073 0.0684 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0684 0.1193
Loa Loa (eye worm) hypothetical protein 0.0051 0.0409 0.18
Schistosoma mansoni tar DNA-binding protein 0.0196 0.2273 1
Schistosoma mansoni tar DNA-binding protein 0.0196 0.2273 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0391 0.1719
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0228 0.0228
Onchocerca volvulus 0.0073 0.0684 1
Mycobacterium tuberculosis Conserved protein 0.0073 0.0684 0.1193
Schistosoma mansoni hypothetical protein 0.005 0.0391 0.1719
Loa Loa (eye worm) hypothetical protein 0.0027 0.0101 0.0443
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.0546 0.1279
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0049 0.0214
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0684 0.301
Brugia malayi Bromodomain containing protein 0.0078 0.0751 0.3304
Entamoeba histolytica hypothetical protein 0.004 0.0267 0.9507
Onchocerca volvulus 0.0073 0.0684 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0281 0.4111
Loa Loa (eye worm) hypothetical protein 0.004 0.0261 0.1147
Brugia malayi hypothetical protein 0.004 0.0267 0.1177
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0391 0.1719
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0684 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.0546 0.0546
Schistosoma mansoni lamin 0.0027 0.0101 0.0443
Schistosoma mansoni hypothetical protein 0.0108 0.1138 0.5006
Brugia malayi TAR-binding protein 0.0196 0.2273 1
Schistosoma mansoni hypothetical protein 0.004 0.0267 0.1177
Schistosoma mansoni hypothetical protein 0.005 0.0391 0.1719
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0684 0.1602
Brugia malayi Latrophilin receptor protein 2 0.005 0.0391 0.1719
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.162 0.7126
Echinococcus multilocularis musashi 0.0027 0.0101 0.0101
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0684 1
Mycobacterium leprae Probable lipase LipE 0.0073 0.0684 1
Mycobacterium leprae conserved hypothetical protein 0.0073 0.0684 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.2273 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.054 0.2377
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0684 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0391 0.0391
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.162 0.7126
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1781 0.7838
Loa Loa (eye worm) hypothetical protein 0.0061 0.054 0.2377
Loa Loa (eye worm) RNA binding protein 0.0196 0.2273 1
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0409 0.18
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0281 0.4111
Toxoplasma gondii ABC1 family protein 0.0073 0.0684 1
Echinococcus multilocularis lamin dm0 0.0027 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0073 0.0684 0.301
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0228 0.0534
Schistosoma mansoni hypothetical protein 0.005 0.0391 0.1719
Echinococcus granulosus lamin 0.0027 0.0101 0.0236
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0225 0.0393
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.1138 0.5006
Schistosoma mansoni hypothetical protein 0.005 0.0391 0.1719
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0281 0.4111
Brugia malayi beta-lactamase family protein 0.0073 0.0684 0.301
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0684 1
Echinococcus multilocularis lamin 0.0027 0.0101 0.0101
Leishmania major hypothetical protein, conserved 0.0073 0.0684 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0049 0.0049
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1781 0.7838
Loa Loa (eye worm) hypothetical protein 0.0044 0.0318 0.1399
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0391 0.1719
Loa Loa (eye worm) TAR-binding protein 0.0196 0.2273 1
Loa Loa (eye worm) inositol-1 0.0041 0.0281 0.1238
Loa Loa (eye worm) hypothetical protein 0.0027 0.0094 0.0414
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0281 0.4111
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.2273 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0281 1
Schistosoma mansoni zinc finger protein 0.002 0.0009 0.0039
Brugia malayi Hint module family protein 0.0061 0.054 0.2377
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0684 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0391 0.0391
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0684 0.1193

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.8 nM Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay ChEMBL. 19309080

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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