TDR Targets

Basic information

Technical information

TDR Targets ID: 1207436
Name: N-[(1-acetylpiperidin-4-ylidene)amino]-2-(4-b romo-2,5-dimethylphenyl)sulfanylacetamide
MW: 412.344 | Formula: C17H22BrN3O2S
H donors: 1 H acceptors: 2 LogP: 2.62 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NN=C1CCN(CC1)C(=O)C)CSc1cc(C)c(cc1C)Br
InChi: 1S/C17H22BrN3O2S/c1-11-9-16(12(2)8-15(11)18)24-10-17(23)20-19-14-4-6-21(7-5-14)13(3)22/h8-9H,4-7,10H2,1-3H3,(H,20,23)
InChiKey: STZRPADXAMDNDC-UHFFFAOYSA-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

N-[(1-acetyl-4-piperidylidene)amino]-2-(4-bromo-2,5-dimethyl-phenyl)sulfanyl-acetamide
N-[(1-acetyl-4-piperidinylidene)amino]-2-[(4-bromo-2,5-dimethylphenyl)thio]acetamide
N-[(1-acetyl-4-piperidylidene)amino]-2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetamide
2-(4-bromo-2,5-dimethyl-phenyl)sulfanyl-N-[(1-ethanoylpiperidin-4-ylidene)amino]ethanamide
T0506-1665
ZINC04863617
MLS000390757
SMR000259795

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.1203	0.1078
Entamoeba histolytica	hypothetical protein	0.0072	0.2549	0.6296
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0058	0.1917	0.3833
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6258	0.6241
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0818	0.0776
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.2617	0.2512
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1652	0.1614
Onchocerca volvulus		0.0024	0.0328	0.1483
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0058	0.1917	0.1802
Schistosoma mansoni	patched 1	0.0043	0.1203	0.2294
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0328	0.0191
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2617	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.1203	0.1078
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.01	0.3855	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1131	0.2139
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0328	0.0284
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.2617	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.21	0.1988
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.6258	0.6205
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0102	0.3927	0.8171
Entamoeba histolytica	hypothetical protein	0.0072	0.2549	0.6296
Brugia malayi	TAR-binding protein	0.0062	0.21	0.1988
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.21	0.1988
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0328	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1562	0.1523
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2617	0.5344
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0328	0.11
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0095
Schistosoma mansoni	hypothetical protein	0.0072	0.2549	0.5197
Brugia malayi	follicle stimulating hormone receptor	0.0227	0.9778	0.9775
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1411	0.2741
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.2617	0.5344
Echinococcus multilocularis	Niemann Pick C1 protein	0.0143	0.5849	0.579
Echinococcus granulosus	survival motor neuron protein 1	0.0232	1	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0227	0.9778	0.9777
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0058	0.1917	0.1802
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.2549	0.5197
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2617	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1131	0.2139
Schistosoma mansoni	hypothetical protein	0.0041	0.1131	0.2139
Loa Loa (eye worm)	hypothetical protein	0.002	0.014	0.0095
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0328	0.1255
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0328	0.11
Schistosoma mansoni	hypothetical protein	0.0041	0.1131	0.2139
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0328	0.11
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0046	0.0174
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.21	0.2064
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.2617	0.2512
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.2617	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0143	0.5849	0.579
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0328	0.11
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1562	0.1442
Entamoeba histolytica	hypothetical protein	0.0072	0.2549	0.6296
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0328	0.11
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0058	0.1917	0.694
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.21	0.4229
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.2617	0.5
Loa Loa (eye worm)	doublecortin family protein	0.002	0.014	0.0095
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.2549	0.2443
Loa Loa (eye worm)	hypothetical protein	0.0232	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0058	0.1917	0.7277
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.21	0.4229
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0328	0.11
Echinococcus granulosus	muscleblind protein	0.0152	0.6258	0.6205
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.21	0.4229
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0328	0.11
Brugia malayi	hypothetical protein	0.0072	0.2549	0.2443
Brugia malayi	CHE-14 protein	0.0043	0.1203	0.1078
Schistosoma mansoni	hypothetical protein	0.0047	0.1411	0.2741
Brugia malayi	Niemann-Pick C1 protein precursor	0.01	0.3855	0.3768
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.1203	0.1078
Brugia malayi	RNA binding protein	0.0062	0.21	0.1988
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1562	0.1523
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.012	0.4775	0.4701
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1203	0.1163
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0054	0.1734	0.1697
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.1203	0.1163
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0328	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.21	0.4229
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0.014	1
Echinococcus multilocularis	expressed conserved protein	0.0094	0.3574	0.3482
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0058	0.1917	0.1802
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0328	0.1255
Echinococcus multilocularis	Niemann Pick C1 protein	0.01	0.3855	0.3768
Echinococcus multilocularis	protein patched	0.0043	0.1203	0.1078
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0328	0.0191
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1411	0.1289
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0328	0.11
Loa Loa (eye worm)	hypothetical protein	0.01	0.3855	0.3827
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.2617	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.1203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0328	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6258	0.6241
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.2549	0.2443
Echinococcus multilocularis	protein dispatched 1	0.0049	0.1485	0.1364
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0818	0.0687
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1562	0.1442
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0328	0.0191
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0058	0.1917	0.7324
Schistosoma mansoni	lipoxygenase	0.012	0.4775	1
Echinococcus granulosus	expressed conserved protein	0.0094	0.3574	0.3482
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	1	1
Schistosoma mansoni	lipoxygenase	0.0084	0.31	0.6387
Echinococcus granulosus	Niemann Pick C1 protein	0.01	0.3855	0.3768
Brugia malayi	Muscleblind-like protein	0.0152	0.6258	0.6205
Loa Loa (eye worm)	RNA binding protein	0.0062	0.21	0.2064
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0058	0.1917	0.7277
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.21	0.2064
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.012	0.4775	0.4701
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.21	0.4229
Entamoeba histolytica	hypothetical protein	0.0072	0.2549	0.6296
Echinococcus multilocularis	muscleblind protein	0.0152	0.6258	0.6205
Schistosoma mansoni	hypothetical protein	0.0035	0.0818	0.1462
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0328	0.5
Echinococcus granulosus	tar DNA binding protein	0.0062	0.21	0.1988
Onchocerca volvulus		0.0047	0.1411	1
Plasmodium falciparum	LCCL domain-containing protein	0.002	0.014	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0046	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1352799

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1207436