Detailed information for compound 574784

Basic information

Technical information
  • TDR Targets ID: 574784
  • Name: methyl 2-cyano-2-(3-oxoisoindolin-1-yl)acetat e
  • MW: 230.219 | Formula: C12H10N2O3
  • H donors: 1 H acceptors: 3 LogP: 0.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(C1NC(=O)c2c1cccc2)C(=O)OC
  • InChi: 1S/C12H10N2O3/c1-17-12(16)9(6-13)10-7-4-2-3-5-8(7)11(15)14-10/h2-5,9-10H,1H3,(H,14,15)
  • InChiKey: GKHUFIUSEFAFLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-cyano-2-(3-oxo-1-isoindolinyl)acetic acid methyl ester
  • methyl 2-cyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)ethanoate
  • 2-cyano-2-(3-ketoisoindolin-1-yl)acetic acid methyl ester
  • methyl 2-cyano-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetate
  • AIDS-136910
  • AIDS136910
  • Methyl cyano(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetate
  • NSC640182
  • NCI60_013367

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
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.016 0.0546
Schistosoma mansoni hypothetical protein 0.0016 0.061 0.0714
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.016 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.098 1
Schistosoma mansoni hypothetical protein 0.0016 0.061 0.0714
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.0535
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.0535
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.098 0.1866
Brugia malayi AMP-binding enzyme family protein 0.0024 0.098 0.0833
Loa Loa (eye worm) hypothetical protein 0.0024 0.098 0.0833
Brugia malayi Troponin T 0.0066 0.2993 0.2879
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.4552 0.54
Schistosoma mansoni hypothetical protein 0.0016 0.061 0.0714
Brugia malayi Troponin family protein 0.0111 0.517 0.5091
Loa Loa (eye worm) hypothetical protein 0.0066 0.2993 0.2879
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.098 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.098 0.2152
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0639 0.6071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2317 0.2192
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.016 0.0546
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0175 0.8293 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.098 1
Schistosoma mansoni troponin I 0.0111 0.517 0.7956
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.061 0.0553
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.4552 1
Loa Loa (eye worm) troponin 0.0066 0.2993 0.2879
Giardia lamblia Kinase, PLK 0.0098 0.4552 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.4552 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0686 1
Schistosoma mansoni kinase 0.005 0.2225 0.3279
Schistosoma mansoni hypothetical protein 0.0111 0.517 0.7956
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.016 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.061 0.0457
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.016 0.0546
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.098 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.098 1
Schistosoma mansoni troponin I 0.0111 0.517 0.7956
Loa Loa (eye worm) hypothetical protein 0.0111 0.517 0.5091
Brugia malayi AMP-binding enzyme family protein 0.0024 0.098 0.0833
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.016 0.0546
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0639 0.6071
Onchocerca volvulus 0.0024 0.098 0.1302
Echinococcus granulosus troponin i 0.0111 0.517 0.616
Schistosoma mansoni troponin I 0.0111 0.517 0.7956
Schistosoma mansoni troponin I 0.0111 0.517 0.7956
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0.016 0.0351
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.016 0.0546
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.4552 0.54
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0686 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Echinococcus multilocularis troponin i 0.0111 0.517 0.616
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0639 0.6071
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.4552 0.6975
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0686 1
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0007 0.016 0.0351
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.016 0.0546
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.0535
Plasmodium vivax acetyl-CoA synthetase, putative 0.0007 0.016 0.2331
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Brugia malayi Troponin I 0.0111 0.517 0.5091
Brugia malayi Latrophilin receptor protein 2 0.0016 0.061 0.0457
Loa Loa (eye worm) troponin T 0.0066 0.2993 0.2879
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0686 0.6617
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.016 0.0546
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.061 0.0457
Brugia malayi Troponin T 0.0066 0.2993 0.2879
Brugia malayi hypothetical protein 0.0066 0.2993 0.2879
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.016 0.0546
Loa Loa (eye worm) hypothetical protein 0.0111 0.517 0.5091
Echinococcus multilocularis GPCR, family 2 0.0016 0.061 0.0553
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.4552 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0639 0.6071
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.098 1
Loa Loa (eye worm) hypothetical protein 0.0211 1 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0.016 0.0351
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.016 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.016 0.0351
Onchocerca volvulus Troponin I homolog 0.0111 0.517 0.7956
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.016 0.0351
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.098 1
Trypanosoma brucei polo-like protein kinase 0.0098 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.098 0.0833
Loa Loa (eye worm) hypothetical protein 0.0035 0.1527 0.1389
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.2162 0.4559
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.0535
Schistosoma mansoni hypothetical protein 0.0035 0.1527 0.2171
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.4552 0.4463
Mycobacterium ulcerans hypothetical protein 0.0024 0.098 1
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0137 0.6456 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.098 0.0833
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.2162 0.4559
Loa Loa (eye worm) hypothetical protein 0.0016 0.061 0.0457
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1527 0.1389
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.016 0.0546
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.4552 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.098 0.2152
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.016 0.0351
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.098 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.061 0.0553
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.4552 0.4463
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.098 1
Schistosoma mansoni hypothetical protein 0.0016 0.061 0.0714
Schistosoma mansoni troponin t invertebrate 0.0137 0.6456 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.098 1
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.016 0.0351
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.098 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0175 0.8293 1
Loa Loa (eye worm) troponin I 0.0111 0.517 0.5091
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.098 0.2152
Echinococcus granulosus oncosphere protein Tso22e 0.0137 0.6456 0.7742
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.016 0.0351
Toxoplasma gondii propionate-CoA ligase 0.0007 0.016 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.4552 0.6975
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2317 0.2192
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.016 0.0351
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0137 0.6456 0.7742
Brugia malayi Troponin T 0.0066 0.2993 0.2879
Echinococcus granulosus GPCR family 2 0.0016 0.061 0.0553
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.098 0.0833
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.098 0.1866
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.016 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0686 0.6421
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0066 0.2993 0.4499
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.0535
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.098 0.1866

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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 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 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 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 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) -4 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 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 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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