TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 554.549 | Formula: C30H39IN2
H donors: 0 H acceptors: 0 LogP: 9.94 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCC[n+]1ccc2c(c1)n(CCCc1ccccc1)c1c2cccc1.[I-]
InChi: 1S/C30H39N2.HI/c1-2-3-4-5-6-7-8-14-22-31-24-21-28-27-19-12-13-20-29(27)32(30(28)25-31)23-15-18-26-16-10-9-11-17-26;/h9-13,16-17,19-21,24-25H,2-8,14-15,18,22-23H2,1H3;1H/q+1;/p-1
InChiKey: YIAGKTGOORQCMO-UHFFFAOYSA-M

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
Echinococcus granulosus	GPCR family 2	0.0016	0.0175	0.0175
Onchocerca volvulus		0.0008	0.0061	0.0238
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0342	1
Leishmania major	pantothenate kinase subunit, putative	0.0005	0.0016	0.0236
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0061	0.0892
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0219	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0342	0.4975
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0241	0.0998
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.0687	0.0687
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0.0061	0.0892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0711	0.0711
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0469	0.0469
Schistosoma mansoni	ap endonuclease	0.0019	0.0219	0.0219
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0008	0.0061	0.1307
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0687	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0219	0.0219
Brugia malayi	hypothetical protein	0.0036	0.0469	0.1938
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0061	0.1793
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0342	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0008	0.0061	0.0061
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0219	0.9059
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0008	0.0061	0.2538
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0342	1
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0687	0.0687
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0061	0.1793
Entamoeba histolytica	hypothetical protein	0.0036	0.0469	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0469	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0342	1
Echinococcus granulosus	muscleblind protein	0.0171	0.2419	0.2419
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0219	0.0904
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0219	0.3183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0711	0.0711
Onchocerca volvulus		0.0008	0.0061	0.0238
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0007	0.0045	0.1319
Entamoeba histolytica	hypothetical protein	0.0036	0.0469	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0061	0.1793
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0241	0.0998
Loa Loa (eye worm)	oxidoreductase	0.0008	0.0061	0.0253
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0342	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0219	0.3183
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.0687	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0342	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0061	0.1793
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0061	0.1793
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.0687	0.0687
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0219	0.0904
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0175	0.0721
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0061	0.1793
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0061	0.1793
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0342	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0687	1
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0008	0.0061	0.2538
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0241	0.7063
Entamoeba histolytica	hypothetical protein	0.0036	0.0469	1
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.0005	0.0016	0.0236
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0219	0.0219
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0175	0.0721
Onchocerca volvulus		0.0008	0.0061	0.0238
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0225	0.6589
Echinococcus granulosus	geminin	0.0171	0.2414	0.2414
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0175	0.0175
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Schistosoma mansoni	hypothetical protein	0.0171	0.2414	0.2414
Schistosoma mansoni	hypothetical protein	0.0016	0.0175	0.0175
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.0687	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0219	0.0219
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0008	0.0061	0.0253
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0342	0.4975
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0219	0.3183
Schistosoma mansoni	hypothetical protein	0.0171	0.2414	0.2414
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0241	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0241	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0342	1
Toxoplasma gondii	propionate-CoA ligase	0.0008	0.0061	0.0892
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0342	0.729
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0219	0.3183
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0687	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0175	0.0175
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0225	0.6589
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.0687	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0219	0.4664
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0711	0.0711
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0342	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0469	0.0469
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0061	0.1793
Loa Loa (eye worm)	CCR4-NOT transcription complex subunit 6 family protein	0.0006	0.0031	0.0128
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0061	0.1793
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0219	0.6398
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0006	0.0031	0.045
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0241	0.0998
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0687	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0061	0.0892
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0441	0.1824
Schistosoma mansoni	acetyl-CoA synthetase	0.0008	0.0061	0.0061
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0671	0.2774
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.0687	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0241	0.0998
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.0687	1
Onchocerca volvulus		0.0182	0.2571	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.0241	0.6421
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.0687	0.0687
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0671	0.2774
Brugia malayi	Muscleblind-like protein	0.0171	0.2419	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0342	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0225	0.6589
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0225	0.6589
Echinococcus multilocularis	muscleblind protein 1	0.0171	0.2419	0.2419
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0219	0.9059
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0061	0.0253
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0711	0.0711
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0008	0.0061	0.0253
Echinococcus multilocularis	geminin	0.0171	0.2414	0.2414
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0342	0.729
Schistosoma mansoni	microtubule-associated protein tau	0.0696	1	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.2419	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0061	0.1793
Toxoplasma gondii	exonuclease III APE	0.0019	0.0219	0.3183
Brugia malayi	CCR4	0.0006	0.0031	0.0128
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0175	0.0721
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0061	0.0892
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0219	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.0687	0.284
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0.0061	0.0892
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0.0061	0.0892
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0469	0.0469
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0241	1
Echinococcus multilocularis	muscleblind protein	0.0171	0.2419	0.2419
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.0687	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0711	0.0711
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0061	0.0892
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0711	0.2939
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0241	0.0998
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0061	0.0892
Schistosoma mansoni	hypothetical protein	0.0016	0.0175	0.0175
Schistosoma mansoni	hypothetical protein	0.0036	0.0469	0.0469
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0342	0.1413
Echinococcus multilocularis	microtubule associated protein 2	0.0696	1	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0061	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0441	0.1824
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0687	1
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0061	0.0892
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0711	0.0711
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0711	0.2939
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0342	0.1413
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.0687	0.0687
Onchocerca volvulus		0.0027	0.0342	0.133
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0061	0.1793
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0711	0.0711
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0671	0.2774
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0061	0.0253
Loa Loa (eye worm)	hypothetical protein	0.005	0.0671	0.2774
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0342	0.1413
Brugia malayi	MAP kinase sur-1	0.0051	0.0687	0.284
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0342	0.1413
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0175	0.0175
Schistosoma mansoni	hypothetical protein	0.0034	0.0441	0.0441
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0342	0.729
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0342	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.2419	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0175	0.0175
Onchocerca volvulus		0.0008	0.0061	0.0238
Leishmania major	acetyl-CoA synthetase, putative	0.0008	0.0061	0.0892
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0061	0.0892
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0008	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0175	0.0721
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0219	0.3183
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.0687	1
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0061	0.0253
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0175	0.0175
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0342	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0342	0.1413
Schistosoma mansoni	hypothetical protein	0.0016	0.0175	0.0175
Trypanosoma brucei	protein kinase, putative	0.0051	0.0687	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0342	0.4975
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0219	0.5612
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0219	0.3183
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0342	0.1413
Leishmania major	acetyl-CoA synthetase, putative	0.0008	0.0061	0.0892
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0687	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0219	0.3183

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.9 uM	Cytotoxicity against human 22Rv1 cells by MTT assay	ChEMBL.	23688697
IC50 (functional)	= 57 uM	Cytotoxicity against human BGC823 cells by MTT assay	ChEMBL.	23688697

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23688697

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: CHEMBL2402409

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 1776383