TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.321 | Formula: C21H22IN3O5
H donors: 4 H acceptors: 6 LogP: 0.42 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(=O)O.Ic1ccc(cc1)C1(O)CCN(CC1)Cc1c[nH]c2c1cccn2
InChi: 1S/C19H20IN3O.C2H2O4/c20-16-5-3-15(4-6-16)19(24)7-10-23(11-8-19)13-14-12-22-18-17(14)2-1-9-21-18;3-1(4)2(5)6/h1-6,9,12,24H,7-8,10-11,13H2,(H,21,22);(H,3,4)(H,5,6)
InChiKey: MNADEBJCMFYRHR-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0629	0.0682
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.12	0.1236
Echinococcus multilocularis	muscleblind protein 1	0.0172	0.3218	0.9046
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0972	0.1089
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0108	0.0737
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0231	0.021
Onchocerca volvulus		0.0082	0.147	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0082	0.147	0.0307
Schistosoma mansoni	neuropeptide f receptor 76f	0.0009	0.0054	0.0152
Schistosoma mansoni	neuropeptide receptor	0.0009	0.0054	0.0152
Brugia malayi	beta-lactamase	0.0082	0.147	0.168
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0231	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0972	0.1089
Echinococcus granulosus	bloom syndrome protein	0.0028	0.0423	0.1054
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	Smad4	0.0009	0.0063	0.0178
Schistosoma mansoni	DNA helicase recq5	0.0011	0.0108	0.0305
Trichomonas vaginalis	D-aminoacylase, putative	0.0082	0.147	1
Loa Loa (eye worm)	beta-lactamase	0.0082	0.147	0.168
Echinococcus granulosus	smad	0.0009	0.0063	0.0027
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.12	0.8164
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0009	0.0054	0.0152
Echinococcus multilocularis	Smad4	0.0009	0.0063	0.0027
Echinococcus granulosus	beta LACTamase domain containing family member	0.0082	0.147	0.405
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0063	0.0027
Echinococcus granulosus	geminin	0.019	0.3551	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.147	0.1561
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.12	0.338
Brugia malayi	Smad1	0.0009	0.0063	0.0011
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0063	0.0011
Schistosoma mansoni	biogenic amine receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0082	0.147	0.414
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0231	0.0505
Echinococcus granulosus	GPCR family 2	0.0018	0.0231	0.0505
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0009	0.0054	0.0152
Mycobacterium tuberculosis	Conserved protein	0.0082	0.147	0.0307
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0082	0.147	0.405
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	growth hormone secretagogue receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	hypothetical protein	0.0018	0.0231	0.0649
Mycobacterium leprae	Probable lipase LipE	0.0082	0.147	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0082	0.147	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0231	0.021
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0629	0.0682
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0063	0.0027
Echinococcus multilocularis	bloom syndrome protein	0.0028	0.0423	0.1054
Trichomonas vaginalis	esterase, putative	0.0082	0.147	1
Schistosoma mansoni	opsin-like receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	Smad1	0.0009	0.0063	0.0011
Schistosoma mansoni	myosin xvIII	0.0009	0.0054	0.0152
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0009	0.0054	0.0152
Schistosoma mansoni	biogenic amine receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0063	0.0178
Schistosoma mansoni	neuropeptide receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0972	0.1089
Treponema pallidum	ATP-dependent DNA helicase	0.0006	0	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0082	0.147	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0231	0.0505
Schistosoma mansoni	hypothetical protein	0.019	0.3551	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0028	0.0423	0.1922
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0231	0.021
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0011	0.0108	0.0156
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0024	0.0358	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0011	0.0108	0.5
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0063	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0108	0.0065
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0063	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0972	0.1089
Mycobacterium ulcerans	hypothetical protein	0.0082	0.147	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.3218	0.3754
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.8482	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Schistosoma mansoni	hypothetical protein	0.0009	0.0054	0.0152
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0063	0.0027
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0011	0.0108	0.0156
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0108	0.0737
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0009	0.0054	0.0152
Mycobacterium tuberculosis	Conserved protein	0.0082	0.147	0.0307
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0009	0.0054	0.0152
Leishmania major	hypothetical protein, conserved	0.0082	0.147	0.1561
Brugia malayi	MH1 domain containing protein	0.0009	0.0063	0.0011
Schistosoma mansoni	biogenic amine receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0082	0.147	0.0307
Loa Loa (eye worm)	RecQ helicase	0.0028	0.0423	0.0437
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	neuropeptide F-like receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	amine GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0063	0.0178
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.8482	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0231	0.0649
Brugia malayi	beta-lactamase family protein	0.0082	0.147	0.168
Loa Loa (eye worm)	hypothetical protein	0.0227	0.428	0.5015
Echinococcus granulosus	Smad4	0.0009	0.0063	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Trichomonas vaginalis	D-aminoacylase, putative	0.0082	0.147	1
Schistosoma mansoni	amine GPCR	0.0009	0.0054	0.0152
Brugia malayi	MH2 domain containing protein	0.0009	0.0063	0.0011
Brugia malayi	beta-lactamase family protein	0.0082	0.147	0.168
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0018	0.0245	0.1666
Onchocerca volvulus		0.0082	0.147	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0082	0.147	0.414
Brugia malayi	Muscleblind-like protein	0.0172	0.3218	0.3754
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0063	0.0011
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0011	0.0108	0.0156
Mycobacterium tuberculosis	Probable hydrolase	0.0082	0.147	0.0307
Echinococcus granulosus	muscleblind protein	0.0172	0.3218	0.9046
Trypanosoma brucei	hypothetical protein, conserved	0.0082	0.147	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0231	0.0505
Schistosoma mansoni	hypothetical protein	0.0018	0.0231	0.0649
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0108	0.0065
Schistosoma mansoni	opsin-like receptor	0.0009	0.0054	0.0152
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0011	0.0108	0.0156
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.8482	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0082	0.147	0.168
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.0054	0.0152
Mycobacterium ulcerans	lipase LipD	0.0082	0.147	1
Brugia malayi	MH2 domain containing protein	0.0134	0.2469	0.2865
Echinococcus multilocularis	muscleblind protein	0.0172	0.3218	0.9046
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Mycobacterium tuberculosis	Probable esterase LipL	0.0082	0.147	0.0307
Schistosoma mansoni	amine GPCR	0.0009	0.0054	0.0152
Mycobacterium leprae	conserved hypothetical protein	0.0082	0.147	0.5
Schistosoma mansoni	hypothetical protein	0.0009	0.0054	0.0152
Schistosoma mansoni	opsin-like receptor	0.0009	0.0054	0.0152
Echinococcus multilocularis	geminin	0.019	0.3551	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.12	0.338
Onchocerca volvulus		0.0082	0.147	1
Schistosoma mansoni	histamine h1 receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0172	0.3218	0.3754
Schistosoma mansoni	smad	0.0009	0.0063	0.0178
Mycobacterium ulcerans	esterase/lipase LipP	0.0082	0.147	1
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0231	0.0505
Echinococcus multilocularis	smad	0.0009	0.0063	0.0027
Brugia malayi	MH2 domain containing protein	0.0009	0.0063	0.0011
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.2469	0.2865
Trichomonas vaginalis	DNA helicase recq, putative	0.0028	0.0423	0.1922
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.12	0.3278
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0011	0.0108	0.0065
Brugia malayi	Bloom's syndrome protein homolog	0.0028	0.0423	0.0437
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.2469	0.2865
Trypanosoma cruzi	hypothetical protein, conserved	0.0082	0.147	0.1561
Schistosoma mansoni	DNA helicase recq1	0.0011	0.0108	0.0305
Schistosoma mansoni	adenoreceptor	0.0009	0.0054	0.0152
Schistosoma mansoni	hypothetical protein	0.019	0.3551	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0629	0.1771
Entamoeba histolytica	recQ family helicase, putative	0.0015	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Schistosoma mansoni	neuropeptide receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	hypothetical protein	0.0009	0.0054	0.0152
Schistosoma mansoni	hypothetical protein	0.0009	0.0054	0.0152
Brugia malayi	MH1 domain containing protein	0.0009	0.0063	0.0011
Mycobacterium tuberculosis	Probable lipase LipE	0.0082	0.147	0.0307
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0231	0.021
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0082	0.147	0.0307
Plasmodium vivax	hypothetical protein, conserved	0.0082	0.147	1
Mycobacterium tuberculosis	Conserved protein	0.0082	0.147	0.0307
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.0054	0.0152
Schistosoma mansoni	blooms syndrome DNA helicase	0.0022	0.031	0.0873
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0108	0.0065
Schistosoma mansoni	amine GPCR	0.0009	0.0054	0.0152
Mycobacterium tuberculosis	Probable lipase LipD	0.0082	0.147	0.0307
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0063	0.0178
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0009	0.0054	0.0152
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.8482	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0082	0.147	0.168
Trichomonas vaginalis	D-aminoacylase, putative	0.0082	0.147	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.12	0.3278
Mycobacterium ulcerans	beta-lactamase	0.0082	0.147	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0009	0.0054	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0445	0.8482	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.147	0.168
Toxoplasma gondii	ABC1 family protein	0.0082	0.147	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.2581	0.2999
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0082	0.147	1
Schistosoma mansoni	neuropeptide receptor	0.0009	0.0054	0.0152
Schistosoma mansoni	hypothetical protein	0.0018	0.0231	0.0649
Schistosoma mansoni	amine GPCR	0.0009	0.0054	0.0152

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.2 nM	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting	ChEMBL.	20542439
Ki (binding)	= 61 nM	Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439
Ki (binding)	= 634 nM	Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439
Ki (binding)	= 1585 nM	Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439

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: CHEMBL1172208

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 1136490