TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.352 | Formula: C23H38Cl4N3O3P
H donors: 1 H acceptors: 1 LogP: 4.91 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: ClCCN(P(=O)(N(CCCl)CCCl)OC(c1ccccc1)CC1OC(C)CC(N1)(C)C)CCCl
InChi: 1S/C23H38Cl4N3O3P/c1-19-18-23(2,3)28-22(32-19)17-21(20-7-5-4-6-8-20)33-34(31,29(13-9-24)14-10-25)30(15-11-26)16-12-27/h4-8,19,21-22,28H,9-18H2,1-3H3
InChiKey: GMWDETSLGDDKSS-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

No synonyms found for this compound

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 reductase	0.0086	0.041	0.0694
Brugia malayi	PAS domain containing protein	0.0042	0.008	0.0153
Schistosoma mansoni	single-minded	0.0042	0.008	0.0094
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.006	0.006
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0199	0.0323
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0089	0.0433	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0041	0.0078	0.0151
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0131	0.0739	0.1334
Echinococcus granulosus	mucolipin 3	0.0056	0.0185	0.0318
Brugia malayi	TAR-binding protein	0.0058	0.0199	0.0382
Brugia malayi	hypoxia-induced factor 1	0.0129	0.0724	0.139
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0039	0.006	0.0016
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0089	0.0433	0.0433
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0089	0.0433	0.0745
Schistosoma mansoni	aryl hydrocarbon receptor	0.0042	0.008	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0199	0.0323
Loa Loa (eye worm)	MH2 domain-containing protein	0.0102	0.0527	0.0921
Schistosoma mansoni	isocitrate dehydrogenase	0.0089	0.0433	0.0775
Schistosoma mansoni	mucolipin	0.0051	0.015	0.023
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0096	0.0481	0.0832
Schistosoma mansoni	unc-13 (munc13)	0.0089	0.0433	0.0775
Schistosoma mansoni	survival motor neuron protein	0.0044	0.0097	0.0127
Loa Loa (eye worm)	RNA binding protein	0.0058	0.0199	0.0285
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0086	0.041	0.0694
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0199	0.0323
Toxoplasma gondii	isocitrate dehydrogenase	0.0734	0.5207	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0815	0.5806	0.5806
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0096	0.0481	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0433	0.074
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.006	0.0104
Schistosoma mansoni	hypothetical protein	0.0154	0.0913	0.1703
Schistosoma mansoni	mucolipin	0.0056	0.0185	0.0296
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0734	0.5207	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0734	0.5207	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1364	0.2544
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0041	0.0078	0.0078
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0096	0.0481	1
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0089	0.0433	0.0738
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0734	0.5207	1
Echinococcus granulosus	GPCR family 2	0.0041	0.0078	0.0135
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0734	0.5207	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.006	0.0056
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0199	0.0323
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0086	0.041	0.0694
Brugia malayi	isocitrate dehydrogenase	0.0734	0.5207	1
Brugia malayi	Probable isocitrate dehydrogenase	0.0089	0.0433	0.0831
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0739	0.1334
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0089	0.0433	0.0831
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0734	0.5207	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0734	0.5207	0.5207
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0089	0.0433	0.5
Echinococcus granulosus	tar DNA binding protein	0.0058	0.0199	0.0342
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0089	0.0433	1
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0089	0.0433	0.0745
Echinococcus multilocularis	neuropeptide s receptor	0.0815	0.5806	0.5806
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0734	0.5207	0.5207
Onchocerca volvulus		0.0044	0.0097	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0096	0.0481	0.0832
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0089	0.0433	0.0775
Brugia malayi	RNA binding protein	0.0058	0.0199	0.0382
Brugia malayi	Coelomocyte uptake defective protein 5	0.0056	0.0185	0.0354
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0734	0.5207	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0734	0.5207	1
Echinococcus granulosus	geminin	0.0154	0.0913	0.1572
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0031	0.0031
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0129	0.0724	0.1304
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.006	0.0056
Echinococcus multilocularis	GPCR, family 2	0.0041	0.0078	0.0078
Schistosoma mansoni	hypothetical protein	0.0041	0.0078	0.0091
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.006	0.0056
Brugia malayi	hypothetical protein	0.0035	0.0031	0.006
Schistosoma mansoni	hypothetical protein	0.0041	0.0078	0.0091
Schistosoma mansoni	hypothetical protein	0.0089	0.0433	0.0777
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0131	0.0739	0.142
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0734	0.5207	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0078	0.0051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.006	0.006
Echinococcus granulosus	neuropeptide receptor A26	0.0815	0.5806	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0215	0.1364	0.1364
Schistosoma mansoni	hypothetical protein	0.0044	0.0097	0.0127
Brugia malayi	Probable isocitrate dehydrogenase	0.0089	0.0433	0.0831
Echinococcus multilocularis	tar DNA binding protein	0.0058	0.0199	0.0199
Brugia malayi	hypothetical protein	0.0139	0.0804	0.1544
Schistosoma mansoni	hypothetical protein	0.0041	0.0078	0.0091
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0041	0.0078	0.0135
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0041	0.0078	0.0051
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0089	0.0433	0.3188
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0086	0.041	0.0694
Leishmania major	isocitrate dehydrogenase, putative	0.0089	0.0433	0.0738
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0031	0.0054
Brugia malayi	RNA recognition motif domain containing protein	0.0058	0.0199	0.0382
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0041	0.0078	0.0078
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0734	0.5207	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0131	0.0739	0.142
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0734	0.5207	0.5207
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0804	0.1459
Loa Loa (eye worm)	transcription factor SMAD2	0.0102	0.0527	0.0921
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0039	0.006	0.0116
Toxoplasma gondii	isocitrate dehydrogenase	0.0734	0.5207	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0052	0.0089
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.006	0.0104
Brugia malayi	glutathione reductase	0.0038	0.0052	0.01
Schistosoma mansoni	hypothetical protein	0.0154	0.0913	0.1703
Loa Loa (eye worm)	TAR-binding protein	0.0058	0.0199	0.0285
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0089	0.0433	0.0831
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0058	0.0199	0.0285
Brugia malayi	latrophilin 2 splice variant baaae	0.0089	0.0433	0.0832
Brugia malayi	Thioredoxin reductase	0.0038	0.0052	0.01
Echinococcus multilocularis	isocitrate dehydrogenase	0.0734	0.5207	0.5207
Brugia malayi	MH2 domain containing protein	0.0102	0.0527	0.1012
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0089	0.0433	0.0831
Echinococcus granulosus	neuropeptide s receptor	0.0815	0.5806	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0052	0.0052
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0089	0.0433	0.0738
Schistosoma mansoni	hypothetical protein	0.0041	0.0078	0.0091
Loa Loa (eye worm)	mucolipin 1	0.0056	0.0185	0.0257
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0089	0.0433	1
Brugia malayi	hypothetical protein	0.0215	0.1364	0.2619
Brugia malayi	Isocitrate dehydrogenase	0.0734	0.5207	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0041	0.0078	0.0135
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0086	0.041	0.0694
Echinococcus granulosus	survival motor neuron protein 1	0.0215	0.1364	0.2348
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0734	0.5207	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0089	0.0433	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0433	0.0738
Mycobacterium tuberculosis	Probable dehydrogenase	0.0086	0.041	0.0694
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0199	0.0323
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0734	0.5207	0.5207
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0734	0.5207	0.8968
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0044	0.0097	0.0186
Echinococcus multilocularis	mucolipin 3	0.0056	0.0185	0.0185
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0041	0.0078	0.0151
Echinococcus multilocularis	geminin	0.0154	0.0913	0.0913

Activities

Activity type	Activity value	Assay description	Source	Reference
LC99 (functional)	= 2 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920356
LC99 (functional)	= 2 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920356
LC99 (functional)	= 2 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920356
LC99 (functional)	= 2 uM	In vitro antitumor activity against wild-type L1210/0 cells	ChEMBL.	1920356
LC99 (functional)	= 2 uM	In vitro antitumor activity against wild-type P388/0 cells	ChEMBL.	1920356
LC99 (functional)	= 2 uM	In vitro antitumor activity against cyclophosphamide-resistant P388/CP cells	ChEMBL.	1920356
LC99 (functional)	= 3 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920356
LC99 (functional)	= 3 uM	In vitro antitumor activity against cyclophosphamide-resistant L1210/CP cells	ChEMBL.	1920356
RF (functional)	= 1	Ratio of resistance factor LC99 resistant (P388/o) to that of LC99 wild type (P388/CP)	ChEMBL.	1920356
RF (functional)	= 1.5	Ratio of resistance factor LC99 resistant (L1210/o) to that of LC99 wild type (L1210/CP)	ChEMBL.	1920356
T/C (functional)	= 125 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920356
T/C (functional)	= 125 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 170 umol/kg	ChEMBL.	1920356
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920356
T/C (functional)	= 150 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 340 umol/kg	ChEMBL.	1920356
T/C (functional)	= 170 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920356
T/C (functional)	= 170 %	In vivo antitumor activity against intraperitoneal murine wild type L1210 Leukemia cells at 510 umol/kg	ChEMBL.	1920356

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

No external resources registered 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.

Detailed information for compound 171391