Detailed information for compound 167300

Basic information

Technical information
  • TDR Targets ID: 167300
  • Name: N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyim inomethyl]phenyl]-2-methylfuran-3-carbothioam ide
  • MW: 350.863 | Formula: C17H19ClN2O2S
  • H donors: 1 H acceptors: 0 LogP: 4.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C
  • InChi: 1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
  • InChiKey: PLGIIOKXCKDKEU-VXLYETTFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(E)-tert-butoxyiminomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carbothioamide
  • N-[3-[(E)-tert-butoxyiminomethyl]-4-chlorophenyl]-2-methyl-3-furancarbothioamide
  • N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide
  • N-[3-[(E)-tert-butyloximinomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carbothioamide
  • UC 10
  • N-[4-chloro-3-[(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
  • N-[3-(tert-butoxyiminomethyl)-4-chloro-phenyl]-2-methyl-furan-3-carbothioamide
  • N-[3-(tert-butoxyiminomethyl)-4-chlorophenyl]-2-methyl-3-furancarbothioamide
  • N-[4-chloro-3-[(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide
  • 172998-57-1
  • AIDS-030017
  • AIDS030017
  • UC-10
  • NCI60_015348
  • 3-Furancarbothioamide, N-[4-chloro-3-[[(1,1-dimethylethoxy) iminomethyl]phenyl]-2-methyl-
  • NSC645129
  • 3-Furancarbothioamide, N-(4-chloro-3-(((1,1-dimethylethoxy)iminomethyl)phenyl)-2-methyl-
  • NSC 645129
  • N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE
  • UC10
  • UC2
  • 3-Furancarbothioamide, N-[4-chloro-3-[[(1,1-dimethylethoxy)iminomethyl]phenyl]-2-methyl-

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
Echinococcus granulosus serine:threonine protein kinase haspin 0.0489 0.991 1
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0127 0.1385 0.1052
Loa Loa (eye worm) hypothetical protein 0.0127 0.1385 0.1385
Loa Loa (eye worm) cuticular endochitinase 0.008 0.0278 0.0278
Onchocerca volvulus Putative endochitinase 0.009 0.0505 0.2052
Onchocerca volvulus 0.0127 0.1385 1
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0088 0.0473 0.0094
Loa Loa (eye worm) hypothetical protein 0.0098 0.0707 0.0707
Loa Loa (eye worm) chitinase I 0.008 0.0278 0.0278
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0381 0.7373 0.7373
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0381 0.7373 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0268 0.4706 1
Loa Loa (eye worm) haspin protein kinase 0.0489 0.991 0.991
Schistosoma mansoni serine/threonine kinase 0.0088 0.0473 0.0094
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0127 0.1385 0.115
Schistosoma mansoni hypothetical protein 0.0489 0.991 1
Loa Loa (eye worm) haspin protein kinase 0.0489 0.991 0.991
Entamoeba histolytica protein kinase domain containing protein 0.0102 0.0797 0.0732
Brugia malayi hypothetical protein 0.0489 0.991 1
Onchocerca volvulus Putative endochitinase 0.009 0.0505 0.2052
Entamoeba histolytica protein kinase domain containing protein 0.0088 0.0473 0.0275
Echinococcus granulosus serine:threonine protein kinase haspin 0.0489 0.991 1
Schistosoma mansoni serine/threonine protein kinase 0.0381 0.7373 0.7337
Entamoeba histolytica protein kinase, putative 0.0102 0.0797 0.0732
Entamoeba histolytica protein kinase domain containing protein 0.0381 0.7373 1
Echinococcus multilocularis dual specificity 0.0381 0.7373 0.7337
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0102 0.0797 0.047
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0489 0.991 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0381 0.7373 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0102 0.0797 0.0797
Schistosoma mansoni protein kinase 0.0088 0.0473 0.0094
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0288 0.5184 1
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0797 0.0435
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0088 0.0473 0.0094
Echinococcus granulosus dual specificity 0.0102 0.0797 0.0435
Entamoeba histolytica protein kinase, putative 0.0381 0.7373 1
Echinococcus granulosus cyclin dependent kinase 9 0.0088 0.0473 0.0094
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0127 0.1385 0.1052
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0102 0.0797 0.047
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0088 0.0473 0.0473
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0489 0.991 1
Echinococcus granulosus dual specificity 0.0381 0.7373 0.7337
Brugia malayi cyclin-dependent kinase 7 homolog 0.0088 0.0473 0.0202
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Brugia malayi endochitinase 0.009 0.0505 0.0236
Echinococcus multilocularis dual specificity 0.0102 0.0797 0.0435
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0088 0.0473 0.0275
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0381 0.7373 1
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Echinococcus granulosus dual specificity 0.0381 0.7373 0.7337
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0102 0.0797 0.0732
Brugia malayi Protein kinase domain containing protein 0.0102 0.0797 0.0539
Brugia malayi GSG2 0.0489 0.991 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1385 0.1385
Echinococcus multilocularis cyclin dependent kinase 9 0.0088 0.0473 0.0094
Entamoeba histolytica hypothetical protein 0.0102 0.0797 0.0732
Entamoeba histolytica hypothetical protein 0.0085 0.0383 0.0148
Onchocerca volvulus 0.0127 0.1385 1
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0473 0.0094
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0381 0.7373 1
Plasmodium vivax hypothetical protein, conserved 0.0127 0.1385 1
Giardia lamblia Kinase, CMGC DYRK 0.0381 0.7373 1
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0088 0.0473 0.0473
Echinococcus granulosus serine:threonine protein kinase haspin 0.0489 0.991 1
Echinococcus granulosus dual specificity 0.0381 0.7373 0.7337
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0088 0.0473 0.0094
Brugia malayi Endochitinase 0.009 0.0505 0.0236
Onchocerca volvulus Putative endochitinase 0.009 0.0505 0.2052
Plasmodium falciparum conserved protein, unknown function 0.0127 0.1385 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0102 0.0797 0.047
Leishmania major serine/threonine kinase-like protein, putative 0.0088 0.0473 0.0275
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0381 0.7373 0.7366
Echinococcus granulosus serine:threonine protein kinase NLK 0.0088 0.0473 0.0094
Echinococcus multilocularis dual specificity 0.0381 0.7373 0.7337
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Brugia malayi Protein kinase domain containing protein 0.0088 0.0473 0.0202
Trichomonas vaginalis CMGC family protein kinase 0.0381 0.7373 1
Loa Loa (eye worm) microfilarial chitinase 0.0078 0.0227 0.0227
Loa Loa (eye worm) hypothetical protein 0.0098 0.0707 0.0707
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0288 0.5184 1
Echinococcus multilocularis dual specificity 0.0381 0.7373 0.7337
Brugia malayi Cell division protein kinase 2 0.0088 0.0473 0.0202
Schistosoma mansoni hypothetical protein 0.0127 0.1385 0.1052
Echinococcus granulosus mitogen activated protein kinase 15 0.0088 0.0473 0.0094
Entamoeba histolytica protein kinase, putative 0.0102 0.0797 0.0732
Entamoeba histolytica cell division protein kinase 2, putative 0.0088 0.0473 0.0275

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.142 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.142 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
GI50 (functional) -4.885 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) -4.857 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) -4.837 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) -4.822 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) -4.814 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) -4.762 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) -4.762 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.723 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.705 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.506 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

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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