Detailed information for compound 170085

Basic information

Technical information
  • TDR Targets ID: 170085
  • Name: 2,4-dimethylpentan-3-yl 2-chloro-5-(propan-2- yloxycarbothioylamino)benzoate
  • MW: 371.922 | Formula: C18H26ClNO3S
  • H donors: 0 H acceptors: 1 LogP: 6.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(O/C(=N\c1ccc(c(c1)C(=O)OC(C(C)C)C(C)C)Cl)/S)C
  • InChi: 1S/C18H26ClNO3S/c1-10(2)16(11(3)4)23-17(21)14-9-13(7-8-15(14)19)20-18(24)22-12(5)6/h7-12,16H,1-6H3,(H,20,24)
  • InChiKey: LHZMIBSXENLDCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1-isopropyl-2-methyl-propyl) 2-chloro-5-(isopropoxycarbothioylamino)benzoate
  • 2-chloro-5-[[isopropoxy(thioxo)methyl]amino]benzoic acid (1-isopropyl-2-methylpropyl) ester
  • 2-chloro-5-(isopropoxycarbothioylamino)benzoic acid (1-isopropyl-2-methyl-propyl) ester
  • 2-chloro-5-[(isopropoxy-thioxomethyl)amino]benzoic acid (1-isopropyl-2-methylpropyl) ester
  • 165549-98-4
  • Benzoic acid, 2-chloro-5-[[(1-methylethoxy)thioxomethyl]amino]-, 2-methyl-1-(1-methylethyl)propyl ester
  • AIDS-050342
  • AIDS050342
  • Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester

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) cytochrome P450 family protein 0.0026 0.2015 0.2015
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.3112 0.3112
Loa Loa (eye worm) hypothetical protein 0.0009 0.0154 0.0154
Giardia lamblia Kinase, CMGC CDK 0.0043 0.3868 0.3454
Loa Loa (eye worm) hypothetical protein 0.0032 0.26 0.26
Trichomonas vaginalis cyclin B, putative 0.0032 0.2591 0.2591
Loa Loa (eye worm) hypothetical protein 0.0018 0.1191 0.1191
Onchocerca volvulus 0.0032 0.2591 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0043 0.3868 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0043 0.3868 0.3681
Loa Loa (eye worm) cyclin domain-containing protein 0.0013 0.0632 0.0632
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Trichomonas vaginalis CMGC family protein kinase 0.0101 1 1
Mycobacterium leprae putative cytochrome p450 0.0017 0.1094 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.3112 0.3112
Echinococcus multilocularis mitogen activated protein kinase 3 0.0101 1 1
Trichomonas vaginalis cyclins, putative 0.0013 0.0632 0.0632
Entamoeba histolytica cell division protein kinase 2, putative 0.0043 0.3868 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0632 0.0632
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.1094 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.3868 0.3115
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.1094 0.1094
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0101 1 1
Trichomonas vaginalis cyclins, putative 0.0032 0.2591 0.2591
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0043 0.3868 0.3115
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.1094 0.5
Echinococcus granulosus cyclins 0.0013 0.0632 0.0632
Echinococcus multilocularis cyclin dependent kinase 5 0.0043 0.3868 0.3868
Echinococcus granulosus mitogen activated protein kinase 3 0.0101 1 1
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.1094 0.5
Echinococcus granulosus cyclins 0.0013 0.0632 0.0632
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.1094 0.5
Trichomonas vaginalis cyclin B, putative 0.0032 0.2591 0.2591
Trichomonas vaginalis cyclins, putative 0.0032 0.2591 0.2591
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.1094 0.5
Loa Loa (eye worm) cytochrome P450 0.0017 0.1094 0.1094
Trypanosoma cruzi cyclin 6, putative 0.0032 0.2591 0.1681
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0101 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0032 0.2591 0.2591
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0356 0.0356
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.5107 0.5107
Schistosoma mansoni cyclin B 0.0032 0.2591 0.2591
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.3868 0.3115
Trichomonas vaginalis cyclin B, putative 0.0013 0.0632 0.0632
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0356 0.0356
Echinococcus multilocularis 0.0017 0.1094 0.1094
Trypanosoma brucei cdc2-related kinase 1 0.0043 0.3868 0.3115
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.1094 0.5
Echinococcus granulosus cyclin B 0.0032 0.2591 0.2591
Trypanosoma brucei protein kinase, putative 0.0101 1 1
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.3868 0.3868
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.2015 0.1035
Trypanosoma brucei cdc2-related kinase 3 0.0043 0.3868 0.3115
Trypanosoma cruzi cyclin, putative 0.0032 0.2591 0.1681
Trichomonas vaginalis cyclins, putative 0.0032 0.2591 0.2591
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0356 0.0356
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.3868 0.3115
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0032 0.2591 0.1681
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.1094 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.1094 0.5
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Entamoeba histolytica cyclin, putative 0.0032 0.2591 0.6054
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.3868 0.3868
Echinococcus granulosus cyclins 0.0013 0.0632 0.0632
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0101 1 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.3469 0.3469
Trichomonas vaginalis cyclin D, putative 0.0013 0.0632 0.0632
Brugia malayi Cytochrome P450 family protein 0.0026 0.2015 0.2015
Loa Loa (eye worm) hypothetical protein 0.0011 0.0356 0.0356
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0101 1 1
Echinococcus multilocularis cyclin B3 1 0.0013 0.0632 0.0632
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0101 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.2015 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0101 1 1
Echinococcus granulosus cyclins 0.0013 0.0632 0.0632
Trichomonas vaginalis cyclin D, putative 0.0013 0.0632 0.0632
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.3112 0.3112
Schistosoma mansoni cytochrome P450 0.0017 0.1094 0.1094
Trichomonas vaginalis CMGC family protein kinase 0.0101 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.1094 0.5
Echinococcus granulosus cyclin dependent kinase 0.0043 0.3868 0.3868
Brugia malayi Cytochrome P450 family protein 0.0055 0.5107 0.5107
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0013 0.0632 0.0632
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2857 0.2857
Echinococcus multilocularis cyclin dependent kinase 0.0043 0.3868 0.3868
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.1094 0.5
Schistosoma mansoni voltage-gated potassium channel 0.004 0.3469 0.3469
Toxoplasma gondii cytochrome p450 superfamily protein 0.0017 0.1094 0.0823
Brugia malayi cytochrome P450 0.0017 0.1094 0.1094
Echinococcus granulosus mitogen activated protein kinase 0.0101 1 1
Trichomonas vaginalis cyclins, putative 0.0032 0.2591 0.2591
Brugia malayi cell division control protein 2 homolog 0.0043 0.3868 0.3868
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0043 0.3868 0.3115
Trypanosoma cruzi cyclin, putative 0.0032 0.2591 0.1681
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.1094 0.5
Trypanosoma brucei mitotic cyclin 6 0.0032 0.2591 0.1681
Brugia malayi Protein kinase domain containing protein 0.0043 0.3868 0.3868
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0356 0.0356
Echinococcus granulosus cyclin B3 1 0.0013 0.0632 0.0632
Leishmania major cytochrome p450-like protein 0.0026 0.2015 0.1035
Trichomonas vaginalis CMGC family protein kinase 0.0101 1 1
Giardia lamblia Kinase, CMGC CDK 0.0043 0.3868 0.3454
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.1094 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.3868 0.3868
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.3868 0.3868
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0032 0.2591 0.2591
Trichomonas vaginalis cyclins, putative 0.0022 0.1529 0.1529
Leishmania major cyclin 0.0032 0.2591 0.1681
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.1094 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2857 0.2857
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.2015 0.1035
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.3868 0.3868
Trypanosoma cruzi CYC2-like cyclin, putative 0.0032 0.2591 0.1681
Brugia malayi Cytochrome P450 family protein 0.0026 0.2015 0.2015
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0013 0.0632 0.0632
Giardia lamblia G2/mitotic-specific cyclin B 0.0032 0.2591 0.2091
Loa Loa (eye worm) CYP4Cod1 0.0026 0.2015 0.2015
Echinococcus granulosus cyclin dependent kinase 1 0.0043 0.3868 0.3868
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.1094 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.1094 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0043 0.3868 0.3868
Plasmodium vivax protein kinase Crk2 0.0043 0.3868 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0032 0.2591 0.2591
Brugia malayi Cytochrome P450 family protein 0.0017 0.1094 0.1094
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0356 0.0356
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.3868 0.3868
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0356 0.0356
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0042 0.3722 0.3722
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.1094 0.5
Trichomonas vaginalis cyclin B, putative 0.0032 0.2591 0.2591
Trichomonas vaginalis cyclin A, putative 0.0032 0.2591 0.2591
Trichomonas vaginalis cyclin B3, putative 0.0013 0.0632 0.0632
Brugia malayi Cyclin, N-terminal domain containing protein 0.0013 0.0632 0.0632
Echinococcus multilocularis cyclins 0.0013 0.0632 0.0632
Echinococcus multilocularis cyclin B 0.0032 0.2591 0.2591
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.1094 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0101 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.3868 0.3868
Trypanosoma brucei cytochrome P450, putative 0.0026 0.2015 0.1035
Schistosoma mansoni hypothetical protein 0.0017 0.1094 0.1094
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.3112 0.3112
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.1094 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0043 0.3868 0.3868
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.1094 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0043 0.3868 0.3868
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.2015 0.2015
Schistosoma mansoni cyclins 0.0013 0.0632 0.0632
Plasmodium falciparum protein kinase 5 0.0043 0.3868 1
Echinococcus granulosus cyclins 0.0013 0.0632 0.0632
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0356 0.0356
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.1094 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0101 1 1
Echinococcus granulosus cyclin b3 0.0013 0.0632 0.0632
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0101 1 1
Echinococcus multilocularis cyclin b3 0.0013 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0032 0.2591 0.2591
Schistosoma mansoni cyclin B3 0.0013 0.0632 0.0632
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 1 1
Trichomonas vaginalis cyclin B, putative 0.0032 0.2591 0.2591
Trichomonas vaginalis CMGC family protein kinase 0.0101 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.3868 0.3115
Echinococcus multilocularis mitogen activated protein kinase 0.0101 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.1094 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.188 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.188 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483

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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