Detailed information for compound 1615811

Basic information

Technical information
  • TDR Targets ID: 1615811
  • Name: N,N'-bis(3,4-dichlorophenyl)-4-(4-hydroxy-3-m ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin e-3,5-dicarboxamide
  • MW: 607.312 | Formula: C28H23Cl4N3O4
  • H donors: 4 H acceptors: 3 LogP: 6.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1O)C1C(=C(C)NC(=C1C(=O)Nc1ccc(c(c1)Cl)Cl)C)C(=O)Nc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C28H23Cl4N3O4/c1-13-24(27(37)34-16-5-7-18(29)20(31)11-16)26(15-4-9-22(36)23(10-15)39-3)25(14(2)33-13)28(38)35-17-6-8-19(30)21(32)12-17/h4-12,26,33,36H,1-3H3,(H,34,37)(H,35,38)
  • InChiKey: YFTKTIWURXTAMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N'-bis(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxy-phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
  • AIDS-136395
  • AIDS136395
  • NSC637712
  • N~3~,N~5~-Bis(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxamide
  • NCI60_012558

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 0.0024 0.0116 0.0109
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.3501 0.3497
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0263 0.0256
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0116 0.0489
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0263 0.0513
Brugia malayi hypothetical protein 0.0039 0.0374 0.0367
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0007 0.0001
Leishmania major mitochondrial DNA polymerase beta 0.0305 0.4762 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0109
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0263 0.0513
Schistosoma mansoni serine/threonine protein kinase 0.0318 0.4991 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0429 0.0887
Entamoeba histolytica hypothetical protein 0.0039 0.0374 0.0261
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0263 0.0256
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0116 0.0424
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0016 0.5
Schistosoma mansoni gabp alpha 0.0079 0.1036 0.2065
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0079 0.1036 0.103
Brugia malayi MH2 domain containing protein 0.0131 0.1889 0.1884
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0116 0.0229
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0374 0.0736
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0116 0.0229
Loa Loa (eye worm) fli-1 protein 0.0241 0.3715 0.371
Brugia malayi Ets-domain containing protein 0.0079 0.1036 0.103
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0116 0.0424
Entamoeba histolytica hypothetical protein 0.0039 0.0374 0.0261
Entamoeba histolytica hypothetical protein 0.0039 0.0374 0.0261
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1889 0.1884
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0116 0.0424
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0374 0.0367
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0263 0.0513
Mycobacterium ulcerans hypothetical protein 0.0024 0.0116 0.0424
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0626 0.062
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0116 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0116 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0016 0.0068
Brugia malayi Pre-SET motif family protein 0.0228 0.3501 0.3497
Loa Loa (eye worm) hypothetical protein 0.0018 0.0016 0.0009
Toxoplasma gondii hypothetical protein 0.0049 0.0534 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0263 0.0513
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0424
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0626 0.062
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0109
Mycobacterium ulcerans hypothetical protein 0.016 0.2376 1
Echinococcus granulosus GA binding protein alpha chain 0.0079 0.1036 0.103
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.034 0.0333
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.2376 1
Brugia malayi Fli-1 protein 0.0241 0.3715 0.371
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2106 0.4415
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0626 0.062
Onchocerca volvulus 0.026 0.4024 1
Onchocerca volvulus 0.0033 0.0263 0.0375
Trichomonas vaginalis conserved hypothetical protein 0.0317 0.4959 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0263 0.4853
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.4762 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0116 0.0489
Loa Loa (eye worm) hypothetical protein 0.0033 0.0263 0.0256
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0116 0.0229
Loa Loa (eye worm) hypothetical protein 0.0055 0.0626 0.062
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0016 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0317 0.4959 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0016 0.0009
Brugia malayi Ets-domain containing protein 0.0079 0.1036 0.103
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0043 0.0429 0.0887
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0109
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0374 0.0367
Entamoeba histolytica hypothetical protein 0.0039 0.0374 0.0261
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0043 0.0429 0.0887
Loa Loa (eye worm) hypothetical protein 0.0018 0.0016 0.0009
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.4762 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0016 0.034
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0429 0.0887
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0243 0.0236
Schistosoma mansoni ets-related 0.0241 0.3715 0.7439
Loa Loa (eye worm) hypothetical protein 0.0068 0.0845 0.0839
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2106 0.4415
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0109
Loa Loa (eye worm) hypothetical protein 0.0018 0.0016 0.0009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0016 0.0009
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0424
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1889 0.1884
Schistosoma mansoni hypothetical protein 0.0039 0.0374 0.0736
Loa Loa (eye worm) hypothetical protein 0.0037 0.034 0.0333
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0109
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0584 0.1213
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0424
Plasmodium vivax SET domain protein, putative 0.0033 0.0263 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0116 0.0424
Schistosoma mansoni hypothetical protein 0.0037 0.034 0.0667
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0263 0.0256
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.2106 0.4415
Echinococcus multilocularis GA binding protein alpha chain 0.0079 0.1036 0.103
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0305 0.4762 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0007 0.0031
Brugia malayi Pre-SET motif family protein 0.0033 0.0263 0.0256

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.585 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.359 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.991 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.965 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.921 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.91 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.904 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.898 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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