Detailed information for compound 994024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.517 | Formula: C28H36Cl2N4O2
  • H donors: 1 H acceptors: 2 LogP: 6.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(COc1ccc(cc1Cn1nc(cc1C)NC(=O)c1ccc2c(c1)CCN(C2)C(C)C)Cl)C.Cl
  • InChi: 1S/C28H35ClN4O2.ClH/c1-18(2)17-35-26-9-8-25(29)14-24(26)16-33-20(5)12-27(31-33)30-28(34)22-6-7-23-15-32(19(3)4)11-10-21(23)13-22;/h6-9,12-14,18-19H,10-11,15-17H2,1-5H3,(H,30,31,34);1H
  • InChiKey: SHPQJNNLDJCDBQ-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 prostaglandin E receptor 1 (subtype EP1), 42kDa 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0004 0.0011
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.003 0.0115
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0021 0.1663
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0015 0.004
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0031 0.002 0.0051
Trypanosoma brucei acetyl-CoA carboxylase 0.0082 0.0097 0.0255
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0015 0.0015
Brugia malayi Thioredoxin reductase 0.0053 0.0054 0.4186
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0 0.0015
Trypanosoma cruzi Peptide deformylase 2, putative 0.2502 0.3798 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0128 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0015 0.0015
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0054 0.0053
Schistosoma mansoni hypothetical protein 0.0032 0.0021 0.0908
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0015 0.004
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0082 0.0097 0.0097
Schistosoma mansoni hypothetical protein 0.0032 0.0021 0.0908
Echinococcus multilocularis GPCR, family 2 0.0032 0.0021 0.0081
Plasmodium falciparum glutathione reductase 0.0053 0.0054 0.0053
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0054 0.0205
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0031 0.002 0.0019
Plasmodium falciparum peptide deformylase 0.6556 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.0179 0.016
Toxoplasma gondii pyruvate carboxylase 0.0031 0.002 0.0019
Plasmodium vivax glutathione reductase, putative 0.0053 0.0054 0.0053
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0031 0.002 0.0019
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0021 0.0081
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0015 0.0015
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0079 0.0093 0.713
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0021 0.1367
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0004 0.0433
Schistosoma mansoni acetyl-CoA carboxylase 0.0082 0.0097 0.4165
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0015 0.004
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0122 0.0158 0.0158
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0021 0.1663
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0054 0.552
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0031 0.002 0.0019
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0015 0.0015
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0004 0.0004
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.2502 0.3798 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0028 0.0015 0.0894
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.2502 0.3798 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0004 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0031 0.002 0.0074
Schistosoma mansoni hypothetical protein 0.007 0.0079 0.3377
Loa Loa (eye worm) hypothetical protein 0.0032 0.0021 0.1367
Brugia malayi hypothetical protein 0.0028 0.0015 0.1206
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0031 0.002 0.0051
Trypanosoma brucei Polypeptide deformylase 1 0.2502 0.3798 1
Leishmania major carboxylase, putative 0.0031 0.002 0.0051
Schistosoma mansoni hypothetical protein 0.0032 0.0021 0.0908
Brugia malayi glutathione reductase 0.0053 0.0054 0.4186
Leishmania major hypothetical protein, conserved 0.0028 0.0015 0.004
Leishmania major acetyl-CoA carboxylase, putative 0.0082 0.0097 0.0255
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0031 0.002 0.0832
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0004 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0031 0.002 0.0051
Trypanosoma cruzi Peptide deformylase 2, putative 0.2502 0.3798 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0122 0.0158 0.0158
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0021 0.2181
Leishmania major trypanothione reductase 0.0053 0.0054 0.0141
Chlamydia trachomatis biotin carboxylase 0.0028 0.0015 0.0015
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0128 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0031 0.002 0.0019
Trypanosoma brucei trypanothione reductase 0.0053 0.0054 0.0141
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0059 0.0062 0.0062
Toxoplasma gondii hypothetical protein 0.6556 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0031 0.002 0.0019
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0122 0.0158 0.0158
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0082 0.0097 0.0372
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0031 0.002 0.0019
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0059 0.0062 0.0062
Mycobacterium ulcerans peptide deformylase 0.6556 1 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0082 0.0097 1
Schistosoma mansoni pyruvate carboxylase 0.0031 0.002 0.0832
Entamoeba histolytica hypothetical protein 0.0038 0.003 1
Trypanosoma brucei Peptide deformylase 2 0.2502 0.3798 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0031 0.002 0.0051
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0004 0.0342
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0004 0.0004
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.172 0.2602 1
Entamoeba histolytica hypothetical protein 0.0038 0.003 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.6556 1 1
Treponema pallidum polypeptide deformylase (def) 0.6556 1 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.6556 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0004 0.0004
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0004 0.0016
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0004 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0122 0.0158 0.0158
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0054 0.398
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0031 0.002 0.0051
Leishmania major polypeptide deformylase-like protein, putative 0.2502 0.3798 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0128 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.0179 0.0179
Mycobacterium ulcerans pyruvate carboxylase 0.0031 0.002 0.0019
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.0179 0.0179
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0021 0.0081
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0054 0.0053
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0004 0.0004
Plasmodium vivax peptide deformylase, putative 0.6556 1 1
Plasmodium falciparum thioredoxin reductase 0.0053 0.0054 0.0053
Loa Loa (eye worm) hypothetical protein 0.007 0.0079 0.6004
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0122 0.0158 0.0139
Mycobacterium tuberculosis Probable dehydrogenase 0.0122 0.0158 0.0158
Brugia malayi Carboxyl transferase domain containing protein 0.0079 0.0093 0.7228
Entamoeba histolytica hypothetical protein 0.0038 0.003 1
Entamoeba histolytica hypothetical protein 0.0038 0.003 1
Loa Loa (eye worm) glutathione reductase 0.0053 0.0054 0.398
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.0179 0.0179
Schistosoma mansoni hypothetical protein 0.0038 0.003 0.1285
Toxoplasma gondii thioredoxin reductase 0.0053 0.0054 0.0053
Mycobacterium tuberculosis Probable reductase 0.0122 0.0158 0.0158
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.003 0.1285
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0004 0.0011
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0054 0.0141
Trypanosoma cruzi acetyl-CoA carboxylase 0.0051 0.0049 0.0129
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.003 0.3084
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.6556 1 1
Trypanosoma brucei unspecified product 0.002 0.0003 0.0008
Schistosoma mansoni ap endonuclease 0.0021 0.0004 0.018
Toxoplasma gondii exonuclease III APE 0.0021 0.0004 0.0004
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0031 0.002 0.1997
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0082 0.0097 0.0097
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0004 0.0011
Brugia malayi hypothetical protein 0.0038 0.003 0.2346
Echinococcus granulosus GPCR family 2 0.0032 0.0021 0.2181
Schistosoma mansoni ap endonuclease 0.0021 0.0004 0.018
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0079 0.6141
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0021 0.2181
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0031 0.002 0.0832
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0004 0.0011
Schistosoma mansoni hypothetical protein 0.0032 0.0021 0.0908
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0102 0.0128 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells ChEMBL. 18571922

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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