TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.586 | Formula: C29H32F2N4O4
H donors: 1 H acceptors: 1 LogP: 4.78 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CN(c1ccc2c(c1)OC(CN2C)(C)COc1ccc(cc1)C(=N)N)Cc1cc(F)cc(c1)F
InChi: 1S/C29H32F2N4O4/c1-4-37-27(36)16-35(15-19-11-21(30)13-22(31)12-19)23-7-10-25-26(14-23)39-29(2,17-34(25)3)18-38-24-8-5-20(6-9-24)28(32)33/h5-14H,4,15-18H2,1-3H3,(H3,32,33)
InChiKey: ISXXEQSWBNIUKX-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	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.0917	0.2989
Schistosoma mansoni	patched 1	0.0042	0.0365	0.1317
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0328
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0019	0.0082	0.0266
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.031	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0019	0.0082	0.0295
Mycobacterium tuberculosis	Probable reductase	0.0085	0.0917	0.2989
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0253	0.3069	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0078	0.0253
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0107	0.0107
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0078	0.028
Onchocerca volvulus		0.0023	0.0133	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0058	0.008
Schistosoma mansoni	egf-like domain protein	0.0016	0.0041	0.0149
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0328
Loa Loa (eye worm)	doublecortin family protein	0.0038	0.0327	0.0966
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0026
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1599	0.5768
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0133	0.4288
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0046	0.0149
Echinococcus granulosus	GPCR family 2	0.0015	0.0033	0.012
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.031	0.9485
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Echinococcus multilocularis	Polycystic kidney disease protein	0.0038	0.0327	0.0327
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0078	0.2504
Schistosoma mansoni	hypothetical protein	0.0015	0.0033	0.012
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0078	0.2504
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.0041	0.0149
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0133	0.4288
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0133	0.0185
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.107	0.3486
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0026
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.0041	0.0041
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.3069	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.0917	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0327	0.0966
Trypanosoma brucei	ABC transporter, putative	0.0019	0.0082	0.2638
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0058	0.008
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.031	0.101
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0078	0.0253
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0019	0.0082	0.2638
Brugia malayi	ABC transporter family protein	0.0016	0.0045	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0558	0.1729
Schistosoma mansoni	hypothetical protein	0.0167	0.196	0.7068
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0019	0.0082	0.2638
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0078	0.2504
Echinococcus multilocularis	fibrillin 1	0.0016	0.0041	0.0041
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0019	0.0082	0.0295
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0058	0.008
Schistosoma mansoni	ABC transporter	0.0016	0.0045	0.0161
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0107	0.3456
Onchocerca volvulus		0.0038	0.0327	0.0942
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0461	0.1407
Echinococcus multilocularis	laminin	0.0016	0.0041	0.0041
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0461	0.1501
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0133	0.0433
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0086	0.0938	0.0938
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0365	0.1317
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0327	0.0327
Schistosoma mansoni	hypothetical protein	0.004	0.0346	0.1249
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0253	0.3069	1
Schistosoma mansoni	lipoxygenase	0.023	0.2773	1
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0019	0.0082	0.2638
Schistosoma mansoni	hypothetical protein	0.0038	0.0327	0.1178
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0078	0.028
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0086	0.0938	0.0938
Schistosoma mansoni	rab6-interacting	0.0038	0.0327	0.1178
Schistosoma mansoni	hypothetical protein	0.0167	0.196	0.7068
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0133	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0058	0.008
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0086	0.0938	0.3384
Echinococcus multilocularis	ATP binding cassette sub family G	0.0019	0.0082	0.0082
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0003	0.0081
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Plasmodium falciparum	glutathione reductase	0.0037	0.031	0.9485
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0019	0.0082	0.0266
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Echinococcus multilocularis	protein dispatched 1	0.0047	0.044	0.044
Leishmania major	DNA polymerase eta, putative	0.0019	0.0078	0.2504
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0078	0.0253
Schistosoma mansoni	netrin receptor unc5	0.0057	0.0558	0.2013
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0253	0.3069	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0046	0.0149
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0033	0.0109
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0461	0.1501
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0078	0.0253
Trypanosoma brucei	unspecified product	0.0013	0.0003	0.0081
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0078	0.0146
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0058	0.0188
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.3069	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0253	0.3069	1
Plasmodium falciparum	LCCL domain-containing protein	0.0038	0.0327	1
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0058	0.1767
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.023	0.2773	0.2773
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0133	0.0433
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.0917	0.2989
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0046	0.0149
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0327	0.1178
Plasmodium vivax	glutathione reductase, putative	0.0037	0.031	0.9485
Echinococcus multilocularis	geminin	0.0167	0.196	0.196
Brugia malayi	hypothetical protein	0.0038	0.0327	0.1064
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.0041	0.0026
Echinococcus multilocularis	Ankyrin	0.0057	0.0558	0.0558
Echinococcus multilocularis	netrin receptor unc 5	0.0057	0.0558	0.0558
Echinococcus granulosus	ATP binding cassette sub family G	0.0019	0.0082	0.0295
Trypanosoma cruzi	ABC transporter, putative	0.0019	0.0082	0.2638
Brugia malayi	Protein kinase domain containing protein	0.0057	0.0558	0.1819
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0133	0.0185
Leishmania major	trypanothione reductase	0.0037	0.031	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0038	0.0327	0.1178
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0078	0.0253
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0078	0.0253
Entamoeba histolytica	ABC transporter, putative	0.0019	0.0082	0.0014
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0003	0.0081
Onchocerca volvulus		0.0038	0.0327	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0327	0.0966
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0033	0.0033
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0253	0.3069	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0078	0.028
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.1038	0.3382
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0057	0.0558	0.0558
Schistosoma mansoni	hypothetical protein	0.0015	0.0033	0.012
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0033	0.012
Echinococcus granulosus	expressed conserved protein	0.0091	0.0995	0.3588
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0033	0.012
Brugia malayi	Uncoordinated protein 44	0.0057	0.0558	0.1819
Plasmodium vivax	ABC transporter G family member 2, putative	0.0019	0.0082	0.2502
Schistosoma mansoni	hypothetical protein	0.0057	0.0558	0.2013
Trypanosoma brucei	unspecified product	0.0019	0.0078	0.2504
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.3069	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.1038	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.0917	0.2989
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0133	0.0433
Echinococcus granulosus	RUN	0.0038	0.0327	0.1178
Schistosoma mansoni	polycystin 1-related	0.0038	0.0327	0.1178
Plasmodium vivax	multidomain scavenger receptor, putative	0.0038	0.0327	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0263	0.0948
Onchocerca volvulus	Netrin receptor homolog	0.0057	0.0558	0.1707
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0327	0.0327
Echinococcus granulosus	ATP binding cassette sub family G	0.0019	0.0082	0.0295
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0253	0.3069	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0019	0.0082	0.0082
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.3069	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0133	0.0433
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0133	0.0185
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.3069	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0033	0.0109
Brugia malayi	Kringle domain containing protein	0.0021	0.0107	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0558	0.1729
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.031	0.0911
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.1038	0.3382
Echinococcus multilocularis	ATP binding cassette sub family G	0.0019	0.0082	0.0082
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1089	0.3927
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0078	0.2504
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0133	0.0433
Brugia malayi	Death domain containing protein	0.0057	0.0558	0.1819
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0078	0.028
Schistosoma mansoni	lipoxygenase	0.0161	0.1889	0.6813
Brugia malayi	hypothetical protein	0.0038	0.0327	0.1064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0003	0.0081
Brugia malayi	Doublecortin family protein	0.0038	0.0327	0.1064
Echinococcus granulosus	geminin	0.0167	0.196	0.7068
Echinococcus multilocularis	RUN	0.0038	0.0327	0.0327
Schistosoma mansoni	hypothetical protein	0.0016	0.004	0.0145
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0057	0.0558	0.1729
Echinococcus granulosus	TNFR CD27 30 40 95 cysteine rich region	0.0086	0.0938	0.3384
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0078	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0107	0.0243
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.0041	0.0135
Schistosoma mansoni	hypothetical protein	0.0021	0.0107	0.0386
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.023	0.2773	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0016	0.004	0.0131
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0365	0.0365
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0133	0.4288
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0133	0.0433
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0057	0.0558	0.2013
Treponema pallidum	NADH oxidase	0.0013	0	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.107	0.3858
Trypanosoma brucei	unspecified product	0.0013	0.0003	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0461	0.1407
Loa Loa (eye worm)	hypothetical protein	0.0097	0.107	0.3414
Schistosoma mansoni	hypothetical protein	0.0015	0.0033	0.012
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0041	0.1337
Echinococcus granulosus	Ankyrin	0.0057	0.0558	0.2013
Onchocerca volvulus		0.0021	0.0107	0.0217
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0041	0.0135
Echinococcus granulosus	netrin receptor unc 5	0.0057	0.0558	0.2013
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.0917	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0026
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0133	0.0433
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.107	0.107
Leishmania major	hypothetical protein, conserved	0.0021	0.0107	0.3456
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0133	0.0433
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0327	0.1178
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0078	0.0253
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0133	0.0433
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0041	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0484	0.1486
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0078	0.2504
Echinococcus granulosus	dna polymerase eta	0.0019	0.0078	0.028
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0033	0.0033
Brugia malayi	CHE-14 protein	0.0042	0.0365	0.119
Schistosoma mansoni	rab6-interacting	0.0038	0.0327	0.1178
Schistosoma mansoni	tumor necrosis factor receptor related	0.0086	0.0938	0.3384
Toxoplasma gondii	thioredoxin reductase	0.0037	0.031	1
Giardia lamblia	ABC transporter	0.0019	0.0077	0.0252
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1599	0.1599
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0263	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0365	0.1093
Schistosoma mansoni	hypothetical protein	0.0015	0.0033	0.012
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0033	0.0033
Loa Loa (eye worm)	glutathione reductase	0.0037	0.031	0.0911
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0995	0.0995
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.3069	1
Schistosoma mansoni	ankyrin 23/unc44	0.0057	0.0558	0.2013
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0365	0.119
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0365	0.1317
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0046	0.0149
Trypanosoma brucei	trypanothione reductase	0.0037	0.031	1
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0057	0.0558	0.2013
Schistosoma mansoni	hypothetical protein	0.004	0.0346	0.1249
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0133	0.0433
Echinococcus granulosus	Tolloid protein 1	0.0016	0.0041	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0078	0.0146
Schistosoma mansoni	hypothetical protein	0.004	0.0346	0.1249
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0085	0.0917	0.8667
Schistosoma mansoni	hypothetical protein	0.004	0.0346	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0058	0.008
Plasmodium falciparum	thioredoxin reductase	0.0037	0.031	0.9485
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0078	0.028
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0058	0.1767
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0058	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0107	0.0243
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0019	0.0082	0.0266
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0078	0.0078
Echinococcus multilocularis	protein patched	0.0042	0.0365	0.0365
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.0041	0.1337
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0026
Echinococcus granulosus	laminin	0.0016	0.0041	0.0149
Plasmodium falciparum	ABC transporter G family member 2	0.0019	0.0082	0.2502
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0107	0.0386
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0316	0.0316
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Brugia malayi	glutathione reductase	0.0037	0.031	0.101
Loa Loa (eye worm)	ABC transporter	0.0016	0.0045	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0133	0.0328
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0253	0.3069	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0365	0.1093
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0019	0.0082	0.2638
Brugia malayi	Thioredoxin reductase	0.0037	0.031	0.101
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0041	0.0026
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.0041	0.0026
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0078	0.0253
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0058	0.0188
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0107	0.3278
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0107	0.3456
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1038	0.3382
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0133	0.0433
Onchocerca volvulus		0.0253	0.3069	1
Brugia malayi	Fibulin-1 precursor	0.0016	0.0041	0.0135
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0078	0.0253
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0316	0.114
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0057	0.0558	0.1819
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0133	0.0433
Echinococcus granulosus	death domain containing protein	0.0057	0.0558	0.2013
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0078	0.2504
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.107	0.3317
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0078	0.0078
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0078	0.0078
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0107	0.0349
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0263	0.0856
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0107	0.3278
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0019	0.0082	0.2638
Schistosoma mansoni	loxhd1	0.0038	0.0327	0.1178

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.5 uM	Antiproliferative activity against human MCF7 cells after 4 days by coulter counter method	ChEMBL.	23124213
IC50 (binding)	> 100 uM	Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay	ChEMBL.	22365562
IC50 (binding)	> 100 uM	Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay	ChEMBL.	22365562
Ki (binding)	= 0.48 uM	Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis	ChEMBL.	21757348
Ki (binding)	= 0.48 uM	Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry	ChEMBL.	22365562
Ki (binding)	= 15 uM	Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry	ChEMBL.	22365562

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23124213

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: CHEMBL1808958

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 1025531