Detailed information for compound 1210958

Basic information

Technical information
  • TDR Targets ID: 1210958
  • Name: 2-[5-[2-[(2,5-dimethoxyphenyl)amino]-2-oxoeth yl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin -2-yl]-N-(2-phenylethyl)acetamide
  • MW: 571.647 | Formula: C30H29N5O5S
  • H donors: 2 H acceptors: 3 LogP: 3.57 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)NC(=O)CSc1nc2ccccc2c2=NC(C(=O)n12)CC(=O)NCCc1ccccc1)OC
  • InChi: 1S/C30H29N5O5S/c1-39-20-12-13-25(40-2)23(16-20)32-27(37)18-41-30-34-22-11-7-6-10-21(22)28-33-24(29(38)35(28)30)17-26(36)31-15-14-19-8-4-3-5-9-19/h3-13,16,24H,14-15,17-18H2,1-2H3,(H,31,36)(H,32,37)
  • InChiKey: QDQAKKNJFPQWNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[5-[2-[(2,5-dimethoxyphenyl)amino]-2-oxo-ethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[5-[[2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl]thio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[5-[[2-[(2,5-dimethoxyphenyl)amino]-2-keto-ethyl]thio]-3-keto-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[5-[2-[(2,5-dimethoxyphenyl)amino]-2-oxo-ethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)ethanamide
  • K279-1535
  • NCGC00138619-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Brugia malayi AMP-binding enzyme family protein 0.0096 0.187 0.5529
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0068 0.1135 0.6071
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2725 0.704
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0068 0.1135 0.6071
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0216 0.0115
Loa Loa (eye worm) hypothetical protein 0.0033 0.0216 0.0355
Loa Loa (eye worm) hypothetical protein 0.006 0.0924 0.257
Brugia malayi hypothetical protein 0.0109 0.2207 0.6584
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0704 0.5306
Plasmodium vivax acyl-CoA synthetase, putative 0.0072 0.1237 1
Schistosoma mansoni hypothetical protein 0.0033 0.0216 0.0305
Loa Loa (eye worm) hypothetical protein 0.0072 0.1237 0.355
Mycobacterium ulcerans acyl-CoA synthetase 0.0096 0.187 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0028 0.0102 0.0546
Echinococcus granulosus muscleblind protein 0.0151 0.3299 0.323
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0072 0.1237 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2725 0.704
Schistosoma mansoni hypothetical protein 0.0171 0.3827 1
Schistosoma mansoni hypothetical protein 0.0033 0.0216 0.0305
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.2725 0.8204
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0763 0.2068
Leishmania major 4-coumarate:coa ligase-like protein 0.0096 0.187 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0028 0.0102 0.0546
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0096 0.187 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0216 0.0355
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.2048 0.6088
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0096 0.187 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0068 0.1135 0.6071
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0704 1
Entamoeba histolytica hypothetical protein 0.0109 0.2207 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0102 0.0546
Loa Loa (eye worm) hypothetical protein 0.0051 0.0704 0.1884
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0028 0.0102 0.0546
Leishmania major hypothetical protein, conserved 0.0051 0.0704 0.3407
Schistosoma mansoni hypothetical protein 0.0171 0.3827 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0102 0.0546
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0096 0.187 1
Brugia malayi Muscleblind-like protein 0.0151 0.3299 1
Brugia malayi RNA binding protein 0.0129 0.2725 0.8204
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0763 0.0668
Loa Loa (eye worm) hypothetical protein 0.0096 0.187 0.5529
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0096 0.187 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0763 0.1775
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0028 0.0102 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0096 0.187 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0028 0.0102 0.5
Loa Loa (eye worm) RNA binding protein 0.0129 0.2725 0.8204
Echinococcus granulosus GPCR family 2 0.0033 0.0216 0.0115
Brugia malayi AMP-binding enzyme family protein 0.0096 0.187 0.5529
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0216 0.0355
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2725 0.704
Loa Loa (eye worm) hypothetical protein 0.0096 0.187 0.5529
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0109 0.2207 0.2126
Entamoeba histolytica hypothetical protein 0.0109 0.2207 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0096 0.187 1
Echinococcus granulosus geminin 0.0171 0.3827 0.3763
Brugia malayi hypothetical protein 0.0033 0.023 0.0402
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0763 0.0668
Echinococcus multilocularis tar DNA binding protein 0.0129 0.2725 0.2649
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0763 0.1775
Echinococcus multilocularis GPCR, family 2 0.0033 0.0216 0.0115
Echinococcus granulosus tar DNA binding protein 0.0129 0.2725 0.2649
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0704 0.5306
Echinococcus multilocularis geminin 0.0171 0.3827 0.3763
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.12 0.3435
Loa Loa (eye worm) hypothetical protein 0.007 0.12 0.3435
Echinococcus multilocularis muscleblind protein 1 0.0151 0.3299 0.323
Loa Loa (eye worm) hypothetical protein 0.0103 0.2048 0.6088
Loa Loa (eye worm) hypothetical protein 0.0072 0.1237 0.355
Schistosoma mansoni hypothetical protein 0.007 0.12 0.2948
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0109 0.2207 0.2126
Loa Loa (eye worm) TAR-binding protein 0.0129 0.2725 0.8204
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0028 0.0102 0.0546
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0704 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.2048 0.6088
Loa Loa (eye worm) hypothetical protein 0.0151 0.3299 1
Onchocerca volvulus 0.0096 0.187 1
Plasmodium falciparum acyl-CoA synthetase 0.0072 0.1237 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0096 0.187 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1237 0.355
Brugia malayi AMP-binding enzyme family protein 0.0096 0.187 0.5529
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0763 0.2068
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0102 0.0546
Mycobacterium ulcerans hypothetical protein 0.0096 0.187 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0096 0.187 0.8397
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0763 0.0668
Schistosoma mansoni hypothetical protein 0.0109 0.2207 0.565
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0102 0.0546
Schistosoma mansoni hypothetical protein 0.0033 0.0216 0.0305
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0924 0.2206
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0072 0.1237 0.6617
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0704 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2725 0.704
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0096 0.187 1
Brugia malayi hypothetical protein 0.0051 0.0704 0.1884
Loa Loa (eye worm) hypothetical protein 0.0072 0.1237 0.355
Schistosoma mansoni hypothetical protein 0.0033 0.0216 0.0305
Mycobacterium ulcerans acyl-CoA synthetase 0.0096 0.187 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2725 0.704
Loa Loa (eye worm) hypothetical protein 0.0151 0.3299 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0763 0.1775
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0704 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0216 0.0355
Entamoeba histolytica acyl-CoA synthetase, putative 0.0096 0.187 0.8397
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0216 0.0115
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0102 0.0546
Entamoeba histolytica acyl-coA synthetase, putative 0.0096 0.187 0.8397
Leishmania major 4-coumarate:coa ligase-like protein 0.0096 0.187 1
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0704 0.5306
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.2725 0.8204
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0216 0.0115
Onchocerca volvulus 0.006 0.0924 0.4649
Mycobacterium ulcerans acyl-CoA synthetase 0.0096 0.187 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0068 0.1135 0.6071
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0028 0.0102 0.0546
Brugia malayi TAR-binding protein 0.0129 0.2725 0.8204
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.2048 0.6088
Entamoeba histolytica hypothetical protein 0.0109 0.2207 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0072 0.1237 0.6421
Trichomonas vaginalis antibiotic synthetase, putative 0.0028 0.0102 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0109 0.2207 0.565
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0096 0.187 1
Echinococcus multilocularis muscleblind protein 0.0151 0.3299 0.323
Loa Loa (eye worm) hypothetical protein 0.0096 0.187 0.5529
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0763 0.0668
Entamoeba histolytica hypothetical protein 0.0109 0.2207 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1237 0.355
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0216 0.0115

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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