Detailed information for compound 1821169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.158 | Formula: C30H38ClN3O5S
  • H donors: 1 H acceptors: 4 LogP: 5.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ncc(o1)c1cccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)CCN1CCc2c(CC1)ccc(c2)OS(=O)(=O)C.Cl
  • InChi: 1S/C30H37N3O5S.ClH/c1-21-31-20-29(37-21)25-4-3-5-26(18-25)30(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-;
  • InChiKey: VWRZWZIQLVGRJW-XRYPOXPXSA-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
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax glutathione reductase, putative 0.0054 0.0179 0.4999
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.0359 0.0359
Schistosoma mansoni serine/threonine protein kinase 0.1987 1 1
Schistosoma mansoni hypothetical protein 0.0194 0.0888 0.0888
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0088 0.0088
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0082 0.0322 0.0322
Schistosoma mansoni hypothetical protein 0.0036 0.0088 0.0088
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.0359 0.0359
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1987 1 1
Brugia malayi glutathione reductase 0.0054 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0114 0.0483 0.0399
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.0359 0.5514
Toxoplasma gondii thioredoxin reductase 0.0054 0.0179 0.0179
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0082 0.0322 0.0322
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.0601 1
Toxoplasma gondii hypothetical protein 0.0031 0.0061 0.0061
Plasmodium falciparum thioredoxin reductase 0.0054 0.0179 0.4999
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1987 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.0598 0.0514
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0088 0.0088
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0179 0.0179
Entamoeba histolytica hypothetical protein 0.0082 0.0322 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.0531 0.8705
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0059 0.0202 0.3369
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.0531 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0179 0.0092
Schistosoma mansoni hypothetical protein 0.0194 0.0888 0.0888
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0179 0.4999
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.0531 0.8837
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.0202 0.2616
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.0202 0.0202
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.0202 0.0202
Trichomonas vaginalis CMGC family protein kinase 0.1987 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1987 1 1
Entamoeba histolytica hypothetical protein 0.0082 0.0322 0.5
Loa Loa (eye worm) glutathione reductase 0.0054 0.0179 0.0092
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1987 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Echinococcus granulosus mitogen activated protein kinase 3 0.1987 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1987 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0359 0.0273
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.0078 0.03 0.0214
Echinococcus granulosus mitogen activated protein kinase 0.1987 1 1
Schistosoma mansoni hypothetical protein 0.0078 0.03 0.03
Mycobacterium tuberculosis Probable reductase 0.0123 0.0531 0.8837
Echinococcus granulosus GPCR family 2 0.0036 0.0088 0.0088
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.0531 0.8837
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0082 0.0322 0.0322
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Brugia malayi Probable ClpP-like protease 0.0089 0.0359 0.0359
Entamoeba histolytica hypothetical protein 0.0082 0.0322 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.0483 0.0483
Echinococcus multilocularis mitogen activated protein kinase 3 0.1987 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.0601 1
Brugia malayi MH2 domain containing protein 0.0136 0.0598 0.0598
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.0531 0.8837
Trichomonas vaginalis CMGC family protein kinase 0.1987 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0088 0.0088
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Trichomonas vaginalis CMGC family protein kinase 0.1987 1 1
Plasmodium falciparum glutathione reductase 0.0054 0.0179 0.4999
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0359 0.0359
Brugia malayi Thioredoxin reductase 0.0054 0.0179 0.0179
Echinococcus multilocularis geminin 0.0194 0.0888 0.0888
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0061 0.1708
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.0601 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0061 0.1708
Schistosoma mansoni transcription factor LCR-F1 0.0082 0.0322 0.0322
Schistosoma mansoni hypothetical protein 0.0036 0.0088 0.0088
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.0601 1
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0088 0.0088
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.0061 0.1708
Entamoeba histolytica hypothetical protein 0.0082 0.0322 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1987 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0059 0.0202 0.3369
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.0598 0.0514
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.0179 0.0179
Giardia lamblia Kinase, CMGC MAPK 0.1987 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0179 0.2985
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.0483 0.0483
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.0359 0.0359
Echinococcus granulosus geminin 0.0194 0.0888 0.0888
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Leishmania major trypanothione reductase 0.0054 0.0179 0.0179
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1987 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0088 0.0088
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0088 0.0088
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1987 1 1
Trypanosoma brucei protein kinase, putative 0.1987 1 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.0359 0.0359
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.0483 0.0399
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.0359 1
Trichomonas vaginalis CMGC family protein kinase 0.1987 1 1
Echinococcus multilocularis GPCR, family 2 0.0036 0.0088 0.0088
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.0359 1
Trypanosoma brucei trypanothione reductase 0.0054 0.0179 0.0179
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.0531 0.8837
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0088 0.0088
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1987 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.1987 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0179 0.0179
Brugia malayi hypothetical protein 0.0082 0.0322 0.0322

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.9 Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946
Ki (binding) = -6.7 Binding affinity against human Dopamine receptor D2 expressed in CHO cells by using [125I]-iodosulpride as radioligand ChEMBL. 14584946

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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