TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.389 | Formula: C17H16Cl2K2NO5P
H donors: 3 H acceptors: 4 LogP: 2.84 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CP(=O)([O-])[O-])NCCCc1cccc(c1)Oc1ccc(c(c1)Cl)Cl.[K+].[K+]
InChi: 1S/C17H18Cl2NO5P.2K/c18-15-7-6-14(10-16(15)19)25-13-5-1-3-12(9-13)4-2-8-20-17(21)11-26(22,23)24;;/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,21)(H2,22,23,24);;/q;2*+1/p-2
InChiKey: QUMADGLSYPICFW-UHFFFAOYSA-L

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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	farnesyl-diphosphate farnesyltransferase 1	Starlite/ChEMBL	References
Staphylococcus aureus	Dehydrosqualene synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania braziliensis	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	Get druggable targets OG5_131363	All targets in OG5_131363
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania donovani	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania infantum	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania major	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania mexicana	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Mycobacterium ulcerans	phytoene synthase, CrtB	Get druggable targets OG5_131363	All targets in OG5_131363
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei gambiense	farnesyltransferase, putative,squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	236 aa	22.9 %
Leishmania major	squalene synthase, putative	Dehydrosqualene synthase	287 aa	320 aa	20.9 %
Leishmania braziliensis	squalene synthase, putative	Dehydrosqualene synthase	287 aa	319 aa	20.4 %
Leishmania donovani	farnesyltransferase, putative	Dehydrosqualene synthase	287 aa	320 aa	21.2 %
Trypanosoma brucei gambiense	farnesyltransferase, putative,squalene synthase, putative	Dehydrosqualene synthase	287 aa	237 aa	21.5 %
Loa Loa (eye worm)	hypothetical protein	Dehydrosqualene synthase	287 aa	233 aa	21.9 %
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	240 aa	22.1 %
Trypanosoma brucei	squalene synthase, putative	Dehydrosqualene synthase	287 aa	237 aa	21.5 %
Leishmania mexicana	farnesyltransferase, putative	Dehydrosqualene synthase	287 aa	319 aa	21.0 %
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	240 aa	22.1 %
Leishmania infantum	squalene synthase, putative	Dehydrosqualene synthase	287 aa	320 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0038	0.0394	0.1406
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Schistosoma mansoni	hypothetical protein	0.0031	0.0291	0.1037
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0184	0.2727	1
Entamoeba histolytica	hypothetical protein	0.0031	0.0291	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0104	0.1446	0.5035
Brugia malayi	glutathione reductase	0.0038	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0184	0.2727	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0673	0.2202
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0255	0.3854	0.4559
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.0392	0.0639
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0543	0.8454	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0428	0.1527
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0071	0.0071
Trypanosoma brucei	trypanothione reductase	0.0038	0.0392	0.0639
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0095	0.1312	0.1552
Entamoeba histolytica	hypothetical protein	0.0031	0.0291	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0095	0.1312	0.1552
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0086	0.1159	0.1371
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0095	0.1312	0.3845
Loa Loa (eye worm)	transcription factor SMAD2	0.0104	0.1446	0.5035
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0071	0.0253
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0184	0.2727	0.3226
Loa Loa (eye worm)	beta-lactamase	0.004	0.0428	0.1307
Schistosoma mansoni	transcription factor LCR-F1	0.0031	0.0291	0.1037
Trypanosoma cruzi	phytoene synthase, putative	0.0189	0.2803	0.4575
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0428	0.0506
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0428	0.0506
Mycobacterium tuberculosis	Conserved protein	0.004	0.0428	0.0506
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0392	0.1174
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0184	0.2727	1
Mycobacterium ulcerans	hypothetical protein	0.004	0.0428	0.0506
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0031	0.0291	0.1037
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0394	0.0394
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0184	0.2727	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0071	0.0071
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0673	0.0673
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0428	0.0506
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0428	0.1527
Brugia malayi	hypothetical protein	0.0031	0.0291	0.0291
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0394	0.1183
Plasmodium falciparum	glutathione reductase	0.0038	0.0392	0.1436
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0673	0.0673
Entamoeba histolytica	hypothetical protein	0.0031	0.0291	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0428	0.1527
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0189	0.2803	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0184	0.2727	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.0392	0.0463
Trypanosoma cruzi	squalene synthase, putative	0.0397	0.6127	1
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0392	0.1436
Schistosoma mansoni	hypothetical protein	0.0017	0.0071	0.0253
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0428	0.1307
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0392	0.1174
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.0543	0.8454	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.04	0.1426
Trypanosoma brucei	squalene synthase, putative	0.0397	0.6127	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0071	0.0253
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0086	0.1159	0.3181
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.04	0.1426
Schistosoma mansoni	hypothetical protein	0.0189	0.2803	1
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0428	0.0506
Mycobacterium tuberculosis	Probable reductase	0.0086	0.1159	0.1371
Mycobacterium ulcerans	lipase LipD	0.004	0.0428	0.0506
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0071	0.0253
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0428	0.157
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0428	0.0506
Mycobacterium ulcerans	beta-lactamase	0.004	0.0428	0.0506
Mycobacterium tuberculosis	Conserved protein	0.004	0.0428	0.0506
Schistosoma mansoni	hypothetical protein	0.0017	0.0071	0.0253
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.0392	0.1436
Schistosoma mansoni	hypothetical protein	0.0017	0.0071	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2803	1
Brugia malayi	MH2 domain containing protein	0.0104	0.1446	0.1446
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0428	0.0506
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0428	0.0428
Toxoplasma gondii	thioredoxin reductase	0.0038	0.0392	0.1436
Entamoeba histolytica	hypothetical protein	0.0031	0.0291	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0095	0.1312	0.1552
Brugia malayi	beta-lactamase family protein	0.004	0.0428	0.0428
Mycobacterium tuberculosis	Conserved protein	0.004	0.0428	0.0506
Leishmania major	trypanothione reductase	0.0038	0.0392	0.0639
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0071	0.0253
Leishmania major	squalene synthase, putative	0.0397	0.6127	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0428	0.157
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0071	0.0253
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0428	0.0699
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0673	0.2202
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0428	0.0506
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0184	0.2727	0.3226
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0428	0.0699
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0428	0.1527
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0428	0.157
Leishmania major	hypothetical protein, conserved	0.0189	0.2803	0.4575
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Trichomonas vaginalis	esterase, putative	0.004	0.0428	0.157
Brugia malayi	beta-lactamase family protein	0.004	0.0428	0.0428
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0428	0.157
Brugia malayi	Thioredoxin reductase	0.0038	0.0392	0.0392
Mycobacterium tuberculosis	Probable dehydrogenase	0.0086	0.1159	0.1371
Echinococcus multilocularis	Squalene phytoene synthase	0.0189	0.2803	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0428	0.0699
Echinococcus granulosus	GPCR family 2	0.0017	0.0071	0.0253
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0086	0.1159	0.1371
Plasmodium vivax	glutathione reductase, putative	0.0038	0.0392	0.1436
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0071	0.0253
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0428	0.0506
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0184	0.2727	1
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0428	0.157
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0086	0.1159	0.1371
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0031	0.0291	0.1037
Toxoplasma gondii	ABC1 family protein	0.004	0.0428	0.157
Leishmania major	hypothetical protein, conserved	0.004	0.0428	0.0699
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0086	0.1159	0.1371
Echinococcus granulosus	Squalene phytoene synthase	0.0189	0.2803	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0428	0.0506
Brugia malayi	beta-lactamase	0.004	0.0428	0.0428
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0428	0.157
Loa Loa (eye worm)	hypothetical protein	0.004	0.0428	0.1307
Trypanosoma cruzi	squalene synthase, putative	0.0397	0.6127	1
Trichomonas vaginalis	hypothetical protein	0.0184	0.2727	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 300 uM	Cytotoxicity against human MCF7 cells after 4 days by MTT assay	ChEMBL.	19456099
IC50 (ADMET)	> 300 uM	Cytotoxicity against human NCI-H460 cells after 4 days by MTT assay	ChEMBL.	19456099
IC50 (ADMET)	> 300 uM	Cytotoxicity against human SF268 cells after 4 days by MTT assay	ChEMBL.	19456099
Ki (binding)	= 0.03 uM	Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay	ChEMBL.	19456099
Ki (binding)	= 0.74 uM	Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation	ChEMBL.	19456099

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: CHEMBL495623

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.

Detailed information for compound 1186772