TDR Targets

Basic information

Technical information

TDR Targets ID: 1646619
Name: [1-[(carbamothioylhydrazinylidene)methyl]-4-m ethylisoquinolin-5-yl] acetate
MW: 302.352 | Formula: C14H14N4O2S
H donors: 2 H acceptors: 2 LogP: 1.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Oc1cccc2c1c(C)cnc2/C=N/NC(=S)N
InChi: 1S/C14H14N4O2S/c1-8-6-16-11(7-17-18-14(15)21)10-4-3-5-12(13(8)10)20-9(2)19/h3-7H,1-2H3,(H3,15,18,21)/b17-7+
InChiKey: HNJCGFUDXDBNGY-REZTVBANSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

[1-[(E)-(carbamothioylhydrazinylidene)methyl]-4-methylisoquinolin-5-yl] acetate
[1-[(E)-(carbamothioylhydrazono)methyl]-4-methyl-5-isoquinolyl] acetate
[1-[(carbamothioylhydrazono)methyl]-4-methyl-5-isoquinolyl] acetate
acetic acid [1-[(carbamothioylhydrazono)methyl]-4-methyl-5-isoquinolyl] ester
acetic acid [1-[(E)-(carbamothioylhydrazono)methyl]-4-methyl-5-isoquinolyl] ester
acetic acid [4-methyl-1-[(thiocarbamoylhydrazono)methyl]-5-isoquinolyl] ester
acetic acid [4-methyl-1-[(E)-(thiocarbamoylhydrazono)methyl]-5-isoquinolyl] ester
[1-[(E)-(carbamothioylhydrazinylidene)methyl]-4-methyl-isoquinolin-5-yl] ethanoate
[1-[(carbamothioylhydrazinylidene)methyl]-4-methyl-isoquinolin-5-yl] ethanoate
171880-39-0
NSC687304
Hydrazinecarbothioamide, 2-[[4-(acetyloxy)-5-methyl- 1-isoquinolinyl]methylene]-
NCI60_031432
NSC 687304
1-(2-(Aminocarbothioyl)carbohydrazonoyl)-4-methyl-5-isoquinolinyl acetate
AIDS-150364
AIDS150364

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0856	0.4741	0.6346
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0658	0.3199	0.4282
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0755	0.3956	0.5296
Mycobacterium ulcerans	thioesterase TesA	0.0674	0.3319	0.4443
Toxoplasma gondii	type I fatty acid synthase, putative	0.0575	0.2552	0.3731
Mycobacterium leprae	Polyketide synthase Pks13	0.1205	0.747	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0524	0.2154	0.2591
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0648	0.3116	0.4171
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0806	0.4349	0.4349
Mycobacterium ulcerans	thioesterase	0.0674	0.3319	0.4443
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0648	0.3116	0.4171
Mycobacterium ulcerans	fatty acid synthase Fas	0.0254	0.0042	0.0056
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.046	0.1648	0.2205
Mycobacterium ulcerans	polyketide synthase Pks9	0.0532	0.2211	0.296
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0327	0.0612	0.0819
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0648	0.3116	0.4138
Onchocerca volvulus	Fatty acid synthase homolog	0.1457	0.9436	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0806	0.4349	0.5822
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0856	0.4741	0.6326
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0806	0.4349	0.5822
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0784	0.4177	0.5592
Mycobacterium ulcerans	polyketide synthase	0.0806	0.4349	0.5822
Toxoplasma gondii	type I fatty acid synthase, putative	0.0856	0.4741	1
Loa Loa (eye worm)	fatty acid synthase	0.0798	0.4287	0.433
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0806	0.4349	0.5798
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0856	0.4741	0.6346
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1205	0.747	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0856	0.4741	0.6346
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0755	0.3956	0.39
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1205	0.747	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0532	0.2211	0.296
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0784	0.4177	0.5592
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0806	0.4349	0.5822
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0674	0.3319	0.4411
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0806	0.4349	0.5798
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0806	0.4349	0.5822
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0856	0.4741	0.6346
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0581	0.2593	0.3471
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0674	0.3319	0.4443
Onchocerca volvulus		0.1407	0.9044	0.9285
Mycobacterium ulcerans	polyketide synthase	0.0856	0.4741	0.6346
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0275	0.0207	0.0278
Loa Loa (eye worm)	hypothetical protein	0.1355	0.864	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0806	0.4349	0.5822
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0254	0.0042	0.0056
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0856	0.4741	0.6326
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0806	0.4349	0.5822
Brugia malayi	AMP-binding enzyme family protein	0.0755	0.3956	0.3956
Mycobacterium ulcerans	polyketide synthase Pks13	0.1205	0.747	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0532	0.2211	0.292
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0806	0.4349	0.5822
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0856	0.4741	0.6326
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0856	0.4741	0.6346
Loa Loa (eye worm)	hypothetical protein	0.045	0.1574	0.0797

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.684	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)	-6.46	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)	-6.352	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)	-6.127	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)	-6.064	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)	-6.031	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)	-5.979	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)	-5.899	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)	-5.86	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)	-5.485	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)	-5.445	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

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

ChEMBL: CHEMBL1985160

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1646619