Detailed information for compound 929349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.055 | Formula: C25H31ClN4O6S
  • H donors: 4 H acceptors: 5 LogP: 3.87 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(NC(=O)C)c(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl
  • InChi: 1S/C25H31ClN4O6S/c1-16(31)28-22-15-23(36-2)20(14-21(22)26)24(32)27-13-12-17-8-10-19(11-9-17)37(34,35)30-25(33)29-18-6-4-3-5-7-18/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,27,32)(H,28,31)(H2,29,30,33)
  • InChiKey: VNMZZVWNCZRXPV-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
Homo sapiens ATP-binding cassette, sub-family C (CFTR/MRP), member 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense multidrug resistance-associated protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Multidrug resistance-associated protein 4, putative Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus granulosus multidrug resistance associated protein 4 Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Giardia lamblia Multidrug resistance-associated protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma cruzi multidrug resistance-associated protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus multilocularis multidrug resistance associated protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana multidrug resistance protein, copy 1-like protein Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus granulosus multidrug resistance associated protein 7 Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana multidrug resistance protein, putative,p-glycoprotein, putative,ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans one of three genes similar to S. cerevisiae YCF1 (YDR135C) and BPT1 (YLL015W) Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans similar to vacuolar membrane ATP-dependant transporter, metal resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania braziliensis multidrug resistance protein, putative,p-glycoprotein, putative,ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum ko:K05674 ATP-binding cassette, subfamily C (CFTR/MRP), member 10, putative Get druggable targets OG5_126561 All targets in OG5_126561
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum ATP-binding cassette protein subfamily C, member 2, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana ABC-thiol transporter Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus multilocularis multidrug resistance associated protein 4 Get druggable targets OG5_126561 All targets in OG5_126561
Babesia bovis ABC transporter, ATP-binding protein domain containing protein Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica ATP-binding cassette protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus granulosus multidrug resistance associated protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum ATP-binding cassette protein subfamily C, member 1, putative Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei gambiense multidrug resistance-associated protein, putative,p-glycoprotein Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Multidrug resistance-associated protein 4, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum ATP-binding cassette protein subfamily C, member 6, putative Get druggable targets OG5_126561 All targets in OG5_126561
Cryptosporidium hominis SI:dZ52I16.4 (novel ABC transporter similar to human multidrug-resistance proteins (MRP)) Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans one of three genes similar to S. cerevisiae YCF1 (YDR135C) and BPT1 (YLL015W) Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania braziliensis multidrug resistance protein, putative,p-glycoprotein, putative,ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum ko:K05667 ATP-binding cassette, subfamily C (CFTR/MRP), member 3, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania donovani pentamidine resistance protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans vacuolar ABC transporter similar to multiple drug resistance-associated protein Get druggable targets OG5_126561 All targets in OG5_126561
Giardia lamblia MRP-like ABC transporter Get druggable targets OG5_126561 All targets in OG5_126561
Giardia lamblia Multidrug resistance-associated protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei multidrug resistance-associated protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major p-glycoprotein e Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Multidrug resistance-associated protein 4, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania braziliensis p-glycoprotein e Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei multidrug resistance protein E Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Echinococcus multilocularis multidrug resistance associated protein 7 Get druggable targets OG5_126561 All targets in OG5_126561
Babesia bovis ABC transporter family protein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana ATP-binding cassette protein subfamily C, member 1, putative Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei p-glycoprotein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major pentamidine resistance protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Brugia malayi multidrug resistance related protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Loa Loa (eye worm) ABC transporter transmembrane region family protein Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma congolense multidrug resistance protein A Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major ABC-thiol transporter Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Multidrug resistance-associated protein 1, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans one of three genes similar to S. cerevisiae YCF1 (YDR135C) and BPT1 (YLL015W) Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum ATP-binding cassette protein subfamily C, member 5, putative Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei gambiense multidrug resistance protein E,p-glycoprotein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum pentamidine resistance protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Cryptosporidium parvum ATP-binding cassette protein Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma cruzi hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Babesia bovis ABC transporter family protein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania braziliensis p-glycoprotein e, putative Get druggable targets OG5_126561 All targets in OG5_126561
Neospora caninum hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica multidrug resistance protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Brugia malayi ABC transporter transmembrane region family protein Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana p-glycoprotein e Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania braziliensis ABC-thiol transporter Get druggable targets OG5_126561 All targets in OG5_126561
Giardia lamblia ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Multidrug resistance-associated protein 7, putative Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica ATP-binding cassette protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Babesia bovis ABC transporter family protein Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans similar to vacuolar membrane ATP-dependant transporter, metal resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum p-glycoprotein e Get druggable targets OG5_126561 All targets in OG5_126561
Giardia lamblia Multidrug resistance-associated protein 1 Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica ATP-binding cassette protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans one of three genes similar to S. cerevisiae YCF1 (YDR135C) and BPT1 (YLL015W) Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma japonicum Canalicular multispecific organic anion transporter 2, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania infantum ABC-thiol transporter Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana p-glycoprotein-like protein Get druggable targets OG5_126561 All targets in OG5_126561
Loa Loa (eye worm) multidrug resistance-associated protein Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma brucei multidrug resistance-associated protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma cruzi multidrug resistance-associated protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Theileria parva ABC transporter, putative Get druggable targets OG5_126561 All targets in OG5_126561
Entamoeba histolytica ATP-binding cassette protein, putative Get druggable targets OG5_126561 All targets in OG5_126561
Leishmania mexicana p-glycoprotein e, putative Get druggable targets OG5_126561 All targets in OG5_126561
Trypanosoma cruzi multidrug resistance protein E, putative Get druggable targets OG5_126561 All targets in OG5_126561
Candida albicans vacuolar ABC transporter similar to multiple drug resistance-associated protein Get druggable targets OG5_126561 All targets in OG5_126561
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126561 All targets in OG5_126561
Cryptosporidium parvum ABC ATpase (2 ABC domains) with 10 transmembrane domains, adjacent duplicated gene Get druggable targets OG5_126561 All targets in OG5_126561
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 0.0073 0.143 0.1427
Leishmania major p-glycoprotein e 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0091 0.0088
Trichomonas vaginalis spcc417.12 protein, putative 0.0073 0.143 0.5
Onchocerca volvulus 0.0073 0.143 0.5
Trypanosoma brucei p-glycoprotein 0.0017 0.0095 0.5
Trypanosoma brucei multidrug resistance protein E 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0091
Echinococcus multilocularis carboxylesterase 5A 0.0434 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.143 0.1348
Entamoeba histolytica hypothetical protein 0.0017 0.0095 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0073 0.143 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0017 0.0095 0.0095
Echinococcus granulosus acetylcholinesterase 0.0434 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0073 0.143 0.5
Onchocerca volvulus 0.0073 0.143 0.5
Loa Loa (eye worm) carboxylesterase 0.0434 1 1
Onchocerca volvulus 0.0073 0.143 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0073 0.143 0.1348
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0095 0.5
Brugia malayi Carboxylesterase family protein 0.0073 0.143 0.1348
Echinococcus multilocularis acetylcholinesterase 0.0434 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.143 0.1348
Echinococcus granulosus neuroligin 0.0073 0.143 0.143
Echinococcus multilocularis BC026374 protein (S09 family) 0.0073 0.143 0.143
Brugia malayi Carboxylesterase family protein 0.0073 0.143 0.1348
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0095 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0073 0.143 0.143
Echinococcus granulosus BC026374 protein S09 family 0.0073 0.143 0.143
Schistosoma mansoni acetylcholinesterase 0.0073 0.143 0.1348
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Brugia malayi Carboxylesterase family protein 0.0073 0.143 0.1348
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0017 0.0095 0.5
Loa Loa (eye worm) carboxylesterase 0.0073 0.143 0.1427
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0095 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0017 0.0095 0.5
Giardia lamblia ABC transporter, putative 0.0017 0.0095 1
Schistosoma mansoni gliotactin 0.0073 0.143 0.1348
Leishmania major ABC-thiol transporter 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0434 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0095 1
Echinococcus granulosus carboxylesterase 5A 0.0434 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0017 0.0095 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0095 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0091
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0095 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0073 0.143 0.143
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0095 1
Brugia malayi Carboxylesterase family protein 0.0073 0.143 0.1348
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0073 0.143 0.143
Leishmania major pentamidine resistance protein 1 0.0017 0.0095 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.143 0.1348
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0073 0.143 0.5
Loa Loa (eye worm) hypothetical protein 0.0434 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0017 0.0095 0.0091
Onchocerca volvulus 0.0073 0.143 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0434 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0073 0.143 0.1348
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0017 0.0095 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0434 1 1
Echinococcus granulosus acetylcholinesterase 0.0434 1 1
Entamoeba histolytica ABC transporter, putative 0.0017 0.0095 0.5
Echinococcus multilocularis neuroligin 0.0073 0.143 0.143
Loa Loa (eye worm) carboxylesterase 0.0073 0.143 0.1427
Onchocerca volvulus 0.0073 0.143 0.5
Echinococcus multilocularis acetylcholinesterase 0.0434 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0073 0.143 0.5
Brugia malayi hypothetical protein 0.0073 0.143 0.1348
Echinococcus multilocularis multidrug resistance associated protein 1 0.0017 0.0095 0.0095
Giardia lamblia MRP-like ABC transporter 0.0017 0.0095 1
Entamoeba histolytica multidrug resistance protein, putative 0.0017 0.0095 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0017 0.0095 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0073 0.143 0.143
Echinococcus granulosus multidrug resistance associated protein 1 0.0017 0.0095 0.0095
Brugia malayi Carboxylesterase family protein 0.0434 1 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0017 0.0095 0.0095
Mycobacterium ulcerans carboxylesterase, LipT 0.0073 0.143 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0017 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.143 0.1427
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0017 0.0095 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.38 nM Binding affinity to SUR1 (unknown origin) ChEMBL. 25203779

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.

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