TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 695.913 | Formula: C40H49N5O4S
H donors: 4 H acceptors: 5 LogP: 4.59 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H](C[C@H](C(=O)NC1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ncc(s1)c1ccccc1
InChi: 1S/C40H49N5O4S/c1-40(2,3)43-39(49)33-25-44(26-36-41-23-35(50-36)28-14-8-5-9-15-28)18-19-45(33)24-31(46)21-30(20-27-12-6-4-7-13-27)38(48)42-37-32-17-11-10-16-29(32)22-34(37)47/h4-17,23,30-31,33-34,37,46-47H,18-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/t30-,31+,33+,34-,37?/m1/s1
InChiKey: PZHGYBIMCRVCSW-YDTNOSRMSA-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
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0147	0.0139
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0147	0.0283
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0247	0.024
Brugia malayi	Ets-domain containing protein	0.0071	0.0406	0.093
Schistosoma mansoni	nuclear hormone receptor	0.0015	0.0038	0.003
Echinococcus granulosus	ETS transcription factor Elf 2	0.001	0.0008	0.0026
Schistosoma mansoni	hypothetical protein	0.0017	0.0049	0.0041
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0016
Schistosoma mansoni	nuclear hormone receptor	0.0015	0.0038	0.003
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0147	0.0536
Brugia malayi	ecdysone receptor	0.0015	0.0038	0.0086
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0049	0.0178
Echinococcus granulosus	ewsr:fli fusion protein type	0.001	0.0008	0.0026
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0049	0.0111
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0174	1
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0049	0.0094
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0174	0.0397
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0247	0.024
Schistosoma mansoni	ets-related	0.0215	0.1355	0.1349
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.029	0.056
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0235	0.0227
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0235	0.0537
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0174	1
Schistosoma mansoni	gabp alpha	0.0071	0.0406	0.0399
Loa Loa (eye worm)	ets-domain-containing protein	0.001	0.0008	0.0016
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0015	0.0038	0.003
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0015	0.0038	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0147	0.0335
Echinococcus multilocularis	nuclear receptor nhr 48	0.0015	0.0038	0.0071
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0147	0.0283
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0147	0.0536
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.079	0.1529
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0174	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0174	0.0822
Schistosoma mansoni	nuclear receptor	0.0015	0.0038	0.003
Schistosoma mansoni	nuclear receptor	0.0015	0.0038	0.003
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0174	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0147	0.0334
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0147	0.0335
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0247	0.0478
Brugia malayi	conserved hypotetical protein	0.0015	0.0038	0.0086
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0147	0.0335
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0147	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Brugia malayi	TAR-binding protein	0.0129	0.079	0.1806
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0174	0.0822
Echinococcus multilocularis	ets variant gene 4	0.001	0.0008	0.0014
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0049	0.0113
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0247	0.0906
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0147	0.0139
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0049	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.079	0.0782
Schistosoma mansoni	nuclear receptor nhr-48	0.0015	0.0038	0.003
Brugia malayi	ecdysteroid receptor	0.0031	0.0147	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Schistosoma mansoni	hypothetical protein	0.0053	0.0292	0.0284
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0174	1
Echinococcus multilocularis	ETS transcription factor Elf 1	0.001	0.0008	0.0014
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0136	0.0309
Brugia malayi	hypothetical protein	0.0017	0.0049	0.0113
Brugia malayi	nuclear hormone receptor	0.0031	0.0147	0.0335
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0174	0.0822
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0147	0.0139
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0311	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0015	0.0038	0.003
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.079	0.1806
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0061	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0147	0.0536
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0147	0.0335
Loa Loa (eye worm)	D-ets-2 protein	0.001	0.0008	0.0016
Echinococcus multilocularis	ETS transcription factor Elf 5	0.001	0.0008	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0793	0.516	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0015	0.0038	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Echinococcus multilocularis	protein C ets 2	0.001	0.0008	0.0014
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0017	0.0049	0.0111
Onchocerca volvulus		0.0036	0.0174	0.0308
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0247	0.024
Brugia malayi	transcription factor E74 isoform	0.001	0.0008	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Echinococcus granulosus	ETS domain containing protein Elk 1	0.001	0.0008	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Brugia malayi	hypothetical protein	0.0017	0.0049	0.0113
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0015	0.0038	0.0071
Echinococcus multilocularis	ETS transcription factor Elf 2	0.001	0.0008	0.0014
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0147	0.0245
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0285	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0176	0.04
Echinococcus granulosus	thyroid hormone receptor alpha	0.0015	0.0038	0.0135
Loa Loa (eye worm)	fli-1 protein	0.0215	0.1355	0.3099
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0235	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0174	0.0822
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.079	0.1805
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0174	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0015	0.0038	0.0086
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0147	0.0283
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0049	0.0041
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0247	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0147	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0147	0.0335
Brugia malayi	Nuclear hormone receptor E75	0.0015	0.0038	0.0086
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0174	0.0822
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0017	0.0049	0.0094
Onchocerca volvulus		0.0047	0.0247	0.0472
Brugia malayi	hypothetical protein	0.0015	0.0038	0.0086
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0147	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0049	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0053	0.029	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	DNA-binding protein D-ETS-3	0.001	0.0008	0.0018
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0147	0.0334
Echinococcus granulosus	dnaJ subfamily B	0.0423	0.2723	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0147	0.0139
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0174	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.079	0.0782
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0147	0.0335
Echinococcus multilocularis	GA binding protein alpha chain	0.0071	0.0406	0.0786
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0235	0.0454
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0147	0.0335
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0235	0.0454
Echinococcus granulosus	ETS transcription factor Elf 5	0.001	0.0008	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0174	1
Schistosoma mansoni	hypothetical protein	0.0423	0.2723	0.2717
Schistosoma mansoni	ap endonuclease	0.0018	0.0061	0.0053
Brugia malayi	Ets-domain containing protein	0.0071	0.0406	0.093
Brugia malayi	beta-lactamase family protein	0.0036	0.0174	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0247	0.0564
Brugia malayi	Ets-domain containing protein	0.001	0.0008	0.0018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0015	0.0038	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0147	0.0335
Brugia malayi	mbt repeat family protein	0.0047	0.0247	0.0566
Brugia malayi	hypothetical protein	0.0015	0.0038	0.0086
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0147	0.0335
Trichomonas vaginalis	esterase, putative	0.0036	0.0174	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0015	0.0038	0.0084
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0017	0.0049	0.0178
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0071	0.0406	0.0928
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0187	0.1175	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.029	0.0663
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0147	0.0245
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0174	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0061	0.0139
Echinococcus granulosus	ETS transcription factor Elf 2	0.001	0.0008	0.0026
Loa Loa (eye worm)	MBCTL1	0.0053	0.029	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0015	0.0038	0.0135
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0015	0.0038	0.0071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0147	0.0334
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0061	0.0223
Echinococcus multilocularis	dnaJ subfamily B	0.0423	0.2723	0.5277
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0147	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0015	0.0038	0.0135
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0015	0.0038	0.0084
Schistosoma mansoni	hypothetical protein	0.0017	0.0049	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0147	0.0335
Brugia malayi	nuclear receptor NHR-88	0.0015	0.0038	0.0086
Loa Loa (eye worm)	DNA-binding protein D-ETS-3	0.001	0.0008	0.0016
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0147	0.0334
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0015	0.0038	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	CXXC zinc finger family protein	0.003	0.0136	0.031
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Schistosoma mansoni	hypothetical protein	0.0036	0.0176	0.0168
Echinococcus granulosus	GA binding protein alpha chain	0.0071	0.0406	0.149
Schistosoma mansoni	ap endonuclease	0.0018	0.0061	0.0053
Schistosoma mansoni	cpg binding protein	0.0031	0.0147	0.0139
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0174	0.0822
Brugia malayi	steroid hormone receptor	0.0031	0.0147	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0658	0.4274	0.9777
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.029	0.056
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0017	0.0049	0.0041
Echinococcus multilocularis	ewsr:fli fusion protein type	0.001	0.0008	0.0014
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0174	0.0822
Schistosoma mansoni	hypothetical protein	0.0017	0.0049	0.0041
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0147	0.0335
Echinococcus granulosus	cpg binding protein	0.0031	0.0147	0.0537
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0147	0.0283
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0174	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.079	0.0782
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0235	0.0859
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0061	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0147	0.0536
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0049	0.0113
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0015	0.0038	0.0086
Brugia malayi	nuclear receptor RXR	0.0017	0.0049	0.0113
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0016
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1769	0.1763
Echinococcus granulosus	GPCR family 2	0.0017	0.0049	0.0178
Brugia malayi	tailless protein	0.0015	0.0038	0.0086
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.001	0.0008	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0147	0.0139
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0247	0.0906
Onchocerca volvulus		0.0036	0.0174	0.0308
Toxoplasma gondii	ABC1 family protein	0.0036	0.0174	0.4533
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0147	0.0139
Brugia malayi	nuclear receptor NHR-67	0.0015	0.0038	0.0086
Brugia malayi	RNA binding protein	0.0129	0.079	0.1806
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0174	0.0637
Brugia malayi	beta-lactamase family protein	0.0036	0.0174	0.0399
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.069	0.4481	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0174	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0147	0.0536
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0061	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0061	0.0117
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0147	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0061	0.014
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0061	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0061	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0147	0.0334
Loa Loa (eye worm)	RNA binding protein	0.0129	0.079	0.1805
Schistosoma mansoni	cpg binding protein	0.003	0.0136	0.0128
Brugia malayi	Fli-1 protein	0.0215	0.1355	0.3101
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0147	0.0283
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0247	0.0472
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0174	0.0822
Brugia malayi	nuclear hormone receptor family member odr-7	0.0015	0.0038	0.0086
Schistosoma mansoni	hypothetical protein	0.0287	0.1831	0.1825
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0187	0.1175	0.2275
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0174	1
Echinococcus multilocularis	ETS domain containing protein Elk 1	0.001	0.0008	0.0014
Brugia malayi	mbt repeat family protein	0.0047	0.0247	0.0566
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0147	0.0335
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0174	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0174	0.5
Brugia malayi	nuclear hormone receptor	0.0673	0.4372	1
Onchocerca volvulus		0.003	0.0136	0.0221
Leishmania major	hypothetical protein, conserved	0.0036	0.0174	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0147	0.0335
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0147	0.0139
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0147	0.0334
Loa Loa (eye worm)	DR-78	0.0015	0.0038	0.0084
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0015	0.0038	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	Nuclear hormone receptor E75	0.0015	0.0038	0.0086
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0015	0.0038	0.0135
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0174	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0174	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0174	0.0167
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0285	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0174	0.0397
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.029	0.1062
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0247	0.0564
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.079	0.0782
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0235	0.0227
Echinococcus granulosus	protein C ets 2	0.001	0.0008	0.0026
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0147	0.0334
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.1435	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0147	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.0355	0.0347
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0147	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0235	0.0535
Schistosoma mansoni	coup transcription factor	0.0031	0.0147	0.0139
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0147	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0285	0.0649
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0147	0.0283
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0049	0.0094
Schistosoma mansoni	cpg binding protein	0.0031	0.0147	0.0139
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0147	0.0335
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0147	0.0139
Onchocerca volvulus		0.0036	0.0174	0.0308
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0673	0.4372	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0147	0.0283
Echinococcus granulosus	ETS transcription factor Elf 1	0.001	0.0008	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0339	0.0773
Echinococcus multilocularis	ETS transcription factor Elf 2	0.001	0.0008	0.0014
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.0147	0.0283
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.029	0.1062
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0285	0.0651
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.079	0.0782
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0147	0.0139
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0174	0.0336
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0235	0.0859
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.079	0.1805
Brugia malayi	nuclear receptor RXR	0.0015	0.0038	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0038	0.0084
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0176	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0147	0.0334
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0174	0.0399
Echinococcus granulosus	tar DNA binding protein	0.0129	0.079	0.2897
Onchocerca volvulus		0.0031	0.0147	0.0245
Echinococcus granulosus	nuclear receptor nhr 48	0.0015	0.0038	0.0135
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0147	0.0335
Brugia malayi	beta-lactamase	0.0036	0.0174	0.0399
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0147	0.0335
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0174	0.0822
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0147	0.0283
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0174	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0049	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0111
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0174	0.0397
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.029	0.0282
Schistosoma mansoni	zinc finger protein	0.0015	0.0038	0.003
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0147	0.0536
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0147	0.0536
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0049	0.0113
Schistosoma mansoni	hypothetical protein	0.0017	0.0049	0.0041
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0174	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CIC95 (functional)	= 50 nM	Inhibition of the spread of viral infection in MT-4 human T-lymphoid cells infected by IIIb isolate	ChEMBL.	11844665
IC50 (binding)	= 0.26 nM	In vitro inhibitory activity of the compound against wild type HIV-1 protease	ChEMBL.	11844665
IC50 (binding)	= 0.26 nM	In vitro inhibitory activity of the compound against wild type HIV-1 protease	ChEMBL.	11844665
IC50 (binding)	= 2 nM	In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease	ChEMBL.	11844665
IC50 (binding)	= 2 nM	In vitro inhibitory activity of the compound against mutant HIV-1 (A-44)protease	ChEMBL.	11844665

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: CHEMBL358228

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 259763