Detailed information for compound 169116

Basic information

Technical information
  • TDR Targets ID: 169116
  • Name: 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-c arbothioyl)amino]benzoate
  • MW: 351.848 | Formula: C17H18ClNO3S
  • H donors: 1 H acceptors: 1 LogP: 4.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COC(=O)c1cc(ccc1Cl)NC(=S)c1ccoc1C)C
  • InChi: 1S/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23)
  • InChiKey: RAVQXTOXTZWMKS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • isobutyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
  • 2-chloro-5-[[(2-methyl-3-furyl)-thioxomethyl]amino]benzoic acid isobutyl ester
  • 2-methylpropyl 2-chloro-5-[(2-methylfuran-3-yl)carbothioylamino]benzoate
  • 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoic acid isobutyl ester
  • 165391-81-1
  • 2-Chloro-5-{[1-(2-methyl-furan-3-yl)-methanethioyl]-amino}-benzoic acid, isobutyl ester
  • AIDS-029822
  • AIDS029822
  • Benzoic acid, 2-chloro-5-[[(2-methyl-3-furanyl)thioxomethyl]amino]-, 2-methylpropyl ester
  • UC 68
  • UC-68
  • UC68
  • NCI60_012892
  • 2-Chloro-5-((1-(2-methyl-furan-3-yl)-methanethioyl)-amino)-benzoic acid, isobutyl ester
  • Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methylpropyl ester
  • NSC 638532
  • Benzoic acid, 2-chloro-5-[[(2-methyl-3-furanyl)thioxo- methyl]amino]-, 2-methylpropyl ester
  • NSC638532

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 multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Onchocerca volvulus 0.0154 0.415 1
Schistosoma mansoni P2X receptor subunit 0.0142 0.3619 0.3286
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0154 0.415 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus multilocularis p2X purinoceptor 4 0.0287 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0287 1 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.0154 0.415 1
Echinococcus multilocularis p2X purinoceptor 4 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0496 0.1195
Loa Loa (eye worm) hypothetical protein 0.0072 0.0496 0.1195
Loa Loa (eye worm) hypothetical protein 0.0072 0.0496 0.1195
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus multilocularis p2X purinoceptor 4 0.0287 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Schistosoma mansoni P2X receptor subunit 0.0287 1 1
Schistosoma mansoni P2X receptor subunit 0.0142 0.3619 0.3286
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Schistosoma mansoni hypothetical protein 0.0154 0.415 0.3844
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Echinococcus granulosus p2X purinoceptor 4 0.0287 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.0496 0.0496
Schistosoma mansoni P2X receptor subunit 0.0287 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.028 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.028 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
GI50 (functional) -4.774 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) -4.768 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) -4.759 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) -4.753 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) -4.746 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) -4.738 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) -4.714 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
GI50 (functional) -4.675 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) -4.652 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) -4.532 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.