Detailed information for compound 1030256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.113 | Formula: C30H33ClN2O3S
  • H donors: 0 H acceptors: 0 LogP: 6.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C1Sc2ccccc2n2c1ccc2CN(CCc1ccc(c(c1)OC)OC)C.Cl
  • InChi: 1S/C30H32N2O3S.ClH/c1-31(18-17-21-9-16-27(34-3)28(19-21)35-4)20-23-12-15-26-30(22-10-13-24(33-2)14-11-22)36-29-8-6-5-7-25(29)32(23)26;/h5-16,19,30H,17-18,20H2,1-4H3;1H
  • InChiKey: LDJWHGFKDWOAHQ-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
Rattus norvegicus Voltage-gated L-type calcium channel 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
Loa Loa (eye worm) hypothetical protein 0.0044 0.0028 0.0028
Echinococcus granulosus fibrillin 2 0.0044 0.0028 0.0056
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0097 0.0143 0.0289
Echinococcus granulosus Ankyrin 0.0193 0.035 0.0709
Loa Loa (eye worm) hypothetical protein 0.0191 0.0347 0.0347
Echinococcus multilocularis geminin 0.0193 0.0351 0.0711
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0191 0.0347 0.0347
Echinococcus multilocularis integrin beta 2 0.1003 0.2103 0.4258
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.0165 0.0255
Loa Loa (eye worm) hypothetical protein 0.1666 0.3536 0.3536
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0191 0.0347 0.0702
Loa Loa (eye worm) hypothetical protein 0.0097 0.0143 0.0143
Echinococcus multilocularis adam 0.0044 0.0028 0.0056
Brugia malayi Protein kinase domain containing protein 0.0191 0.0347 0.0536
Onchocerca volvulus 0.2904 0.6213 1
Loa Loa (eye worm) hypothetical protein 0.0649 0.1337 0.1337
Giardia lamblia hypothetical protein 0.0044 0.0028 0.5
Echinococcus granulosus integrin alpha ps 0.1354 0.2861 0.5792
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0092 0.0142
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0007 0.001
Trichomonas vaginalis teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative 0.0044 0.0028 0.5
Loa Loa (eye worm) integrin beta-2 0.1355 0.2863 0.2863
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0206 0.0379 0.0379
Echinococcus granulosus netrin receptor unc 5 0.0191 0.0347 0.0702
Schistosoma mansoni microsomal glutathione s-transferase 0.0221 0.0412 0.0637
Onchocerca volvulus 0.0044 0.0028 0.0045
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0097 0.0143 0.0221
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0007 0.0007
Brugia malayi EGF-like domain containing protein 0.0044 0.0028 0.0043
Schistosoma mansoni hypothetical protein 0.0649 0.1337 0.2068
Echinococcus granulosus nuclear factor of activated T cells 5 0.0979 0.205 0.4151
Brugia malayi EGF-like domain containing protein 0.0044 0.0028 0.0043
Brugia malayi EGF-like domain containing protein 0.0044 0.0028 0.0043
Giardia lamblia Tenascin precursor 0.0044 0.0028 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.0143 0.0289
Loa Loa (eye worm) hypothetical protein 0.2284 0.4873 0.4873
Schistosoma mansoni hypothetical protein 0.0034 0.0007 0.001
Echinococcus granulosus geminin 0.0193 0.0351 0.0711
Echinococcus granulosus death domain containing protein 0.0191 0.0347 0.0702
Brugia malayi hypothetical protein 0.0206 0.0379 0.0586
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.0143 0.0289
Loa Loa (eye worm) hypothetical protein 0.0044 0.0028 0.0028
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0097 0.0143 0.0221
Loa Loa (eye worm) hypothetical protein 0.0044 0.0028 0.0028
Giardia lamblia High cysteine protein 0.0044 0.0028 0.5
Giardia lamblia Neurogenic locus notch-like protein 0.0044 0.0028 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.2284 0.4873 0.7539
Schistosoma mansoni voltage-gated cation channel 0.0097 0.0143 0.0221
Brugia malayi Kelch motif family protein 0.0206 0.0379 0.0586
Schistosoma mansoni integrin beta subunit 0.0798 0.1658 0.2566
Schistosoma mansoni hypothetical protein 0.0193 0.0351 0.0544
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0097 0.0143 0.0221
Echinococcus multilocularis GPCR, family 2 0.0034 0.0007 0.0014
Schistosoma mansoni integrin alpha-ps 0.0705 0.1458 0.2255
Echinococcus multilocularis integrin alpha ps 0.1354 0.2861 0.5792
Loa Loa (eye worm) hypothetical protein 0.0206 0.0379 0.0379
Brugia malayi cyclic AMP-response element binding protein 1 gamma 1, putative 0.2904 0.6213 0.9612
Echinococcus granulosus integrin alpha ps 0.0649 0.1337 0.2706
Loa Loa (eye worm) hypothetical protein 0.0193 0.035 0.035
Echinococcus granulosus microsomal glutathione S transferase 3 0.0221 0.0412 0.0834
Echinococcus multilocularis Ankyrin 0.0193 0.035 0.0709
Loa Loa (eye worm) hypothetical protein 0.0073 0.0092 0.0092
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0221 0.0412 0.0834
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.0165 0.0255
Schistosoma mansoni hypothetical protein 0.0193 0.0351 0.0544
Schistosoma mansoni hypothetical protein 0.0191 0.0347 0.0536
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0979 0.205 0.4151
Trichomonas vaginalis hypothetical protein 0.0044 0.0028 0.5
Echinococcus granulosus GPCR family 2 0.0034 0.0007 0.0014
Echinococcus multilocularis fibrillin 1 0.0044 0.0028 0.0056
Echinococcus multilocularis integrin alpha ps 0.0649 0.1337 0.2706
Onchocerca volvulus Netrin receptor homolog 0.0191 0.0347 0.0558
Echinococcus multilocularis integrin alpha 3 0.2315 0.4939 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0097 0.0143 0.0289
Giardia lamblia High cysteine protein 0.0044 0.0028 0.5
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0193 0.035 0.0542
Loa Loa (eye worm) hypothetical protein 0.0705 0.1458 0.1458
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0007 0.0014
Schistosoma mansoni hypothetical protein 0.0034 0.0007 0.001
Loa Loa (eye worm) calcium channel 0.0097 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.2371 0.506 0.506
Echinococcus granulosus integrin beta 2 0.1003 0.2103 0.4258
Brugia malayi Integrin beta pat-3 precursor 0.1355 0.2863 0.4429
Echinococcus granulosus fibrillin 1 0.0044 0.0028 0.0056
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0007 0.001
Schistosoma mansoni integrin alpha-ps 0.1354 0.2861 0.4426
Loa Loa (eye worm) hypothetical protein 0.0044 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0034 0.0007 0.001
Giardia lamblia Neurogenic locus Notch protein precursor 0.0044 0.0028 0.5
Echinococcus granulosus integrin alpha 3 0.2315 0.4939 1
Brugia malayi Death domain containing protein 0.0191 0.0347 0.0536
Schistosoma mansoni netrin receptor unc5 0.0191 0.0347 0.0536
Schistosoma mansoni ankyrin 23/unc44 0.0191 0.0347 0.0536
Giardia lamblia Tenascin-like 0.0044 0.0028 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0007 0.0014
Giardia lamblia Tenascin-X 0.0044 0.0028 0.5
Brugia malayi Uncoordinated protein 44 0.0191 0.0347 0.0536
Echinococcus multilocularis integrin alpha ps 0.1354 0.2861 0.5792
Loa Loa (eye worm) hypothetical protein 0.2904 0.6213 0.6213
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.0165 0.0165
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0097 0.0143 0.0289
Loa Loa (eye worm) hypothetical protein 0.0107 0.0165 0.0165
Brugia malayi EGF-like domain containing protein 0.0044 0.0028 0.0043
Giardia lamblia Tenascin-37 0.0044 0.0028 0.5
Toxoplasma gondii MAPEG family protein 0.0221 0.0412 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0007 0.0014
Loa Loa (eye worm) hypothetical protein 0.0034 0.0007 0.0007
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0007 0.0014
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.0143 0.0289
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.0143 0.0289
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0925 0.1933 0.3914
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0965 0.2021 0.3126
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0191 0.0347 0.0702
Echinococcus multilocularis netrin receptor unc 5 0.0191 0.0347 0.0702
Schistosoma mansoni hypothetical protein 0.0073 0.0092 0.0142
Echinococcus granulosus voltage dependent calcium channel 0.0097 0.0143 0.0289
Echinococcus multilocularis protein jagged 2 0.0044 0.0028 0.0056
Brugia malayi Integrin alpha pat-2 precursor 0.302 0.6464 1
Echinococcus granulosus adam 0.0044 0.0028 0.0056
Schistosoma mansoni integrin alpha 0.302 0.6464 1
Schistosoma mansoni hypothetical protein 0.0034 0.0007 0.001
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.0143 0.0289
Echinococcus multilocularis fibrillin 2 0.0044 0.0028 0.0056
Brugia malayi Immunoglobulin I-set domain containing protein 0.0191 0.0347 0.0536
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.0143 0.0289

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 53 nM Displacement of [3H]-nitrendipine from calcium channel receptor ChEMBL. No reference
Ki (binding) = 19 nM Displacement of [3H]-nitrendipine from calcium channel receptor 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.

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