TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.523 | Formula: C26H26N6O3
H donors: 1 H acceptors: 4 LogP: 2.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN2[C@](C1)(C)C(=O)N(C2=O)[C@H]1C[C@@H]1c1ccccc1)Nc1ccnn1c1ccccc1
InChi: 1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1
InChiKey: SWQLTIWVDZKVMH-SWYRRKHMSA-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	smoothened, frizzled class 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_134998	All targets in OG5_134998
Echinococcus multilocularis	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998
Echinococcus granulosus	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998

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 multilocularis	frizzled 5	0.0018	0.0072	0.0072
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.043	0.1678
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0187	0.2564	0.2564
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0084	0.0327
Leishmania major	protein kinase, putative	0.0014	0.0009	0.0035
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0047	0.0499	0.1945
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0153	0.0597
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0236	0.0919
Entamoeba histolytica	hypothetical protein	0.0041	0.0405	0.1578
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0765	0.0765
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0084	0.0327
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0047	0.0499	0.0872
Echinococcus granulosus	snurportin 1	0.0316	0.4459	0.4459
Schistosoma mansoni	hypothetical protein	0.005	0.0532	0.0532
Plasmodium falciparum	ataxin-2 like protein, putative	0.0076	0.0924	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0187	0.2564	1
Brugia malayi	beta-lactamase	0.0078	0.0954	0.1767
Echinococcus multilocularis	smad	0.0026	0.0181	0.0181
Onchocerca volvulus		0.0078	0.0954	0.2443
Loa Loa (eye worm)	MH1 domain-containing protein	0.0026	0.0181	0.0316
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0026	0.0181	0.0181
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Leishmania major	GTP-binding protein, putative	0.0022	0.012	0.0469
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0014	0.0009	0.0035
Schistosoma mansoni	protein kinase	0.0014	0.0009	0.0009
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0532	0.0532
Trichomonas vaginalis	esterase, putative	0.0078	0.0954	0.3721
Echinococcus granulosus	smoothened	0.041	0.5847	0.5847
Echinococcus multilocularis	isocitrate dehydrogenase	0.0047	0.0499	0.0499
Brugia malayi	hypothetical protein	0.0116	0.1515	0.2805
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0157	0.2114	0.3915
Loa Loa (eye worm)	sema domain-containing protein	0.0116	0.1515	0.2647
Echinococcus granulosus	activin receptor type	0.0014	0.0009	0.0009
Schistosoma mansoni	fibrocystin l	0.0051	0.0551	0.0551
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0532	0.0929
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.0846	0.1478
Echinococcus granulosus	mothers against decapentaplegic 5	0.0026	0.0181	0.0181
Echinococcus multilocularis	frizzled 10	0.0018	0.0072	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.1168	0.4554
Echinococcus multilocularis	transcription factor btf3	0.0042	0.0413	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0278	0.3906	0.6825
Schistosoma mansoni	protein kinase	0.0014	0.0009	0.0009
Toxoplasma gondii	LsmAD domain-containing protein	0.0076	0.0924	0.9683
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.012	0.0469
Toxoplasma gondii	isocitrate dehydrogenase	0.0047	0.0499	0.5229
Mycobacterium leprae	conserved hypothetical protein	0.0078	0.0954	0.5
Leishmania major	hypothetical protein, conserved	0.0078	0.0954	0.3721
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0047	0.0499	0.1945
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0078	0.0954	0.1227
Brugia malayi	MH1 domain containing protein	0.0014	0.001	0.0019
Brugia malayi	Importin beta-1 subunit	0.003	0.0236	0.0436
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0954	0.3721
Echinococcus granulosus	frizzled 5	0.0018	0.0072	0.0072
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0954	0.3721
Leishmania major	basic transcription factor 3a, putative	0.0042	0.0413	0.161
Mycobacterium ulcerans	lipase LipD	0.0078	0.0954	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0026	0.0181	0.0181
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.1168	0.4554
Onchocerca volvulus	Huntingtin homolog	0.0143	0.1904	0.4875
Echinococcus multilocularis	hypothetical protein	0.0116	0.1515	0.1515
Echinococcus granulosus	transcription factor collier	0.0051	0.0551	0.0551
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0413	0.161
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0047	0.0499	0.1945
Loa Loa (eye worm)	nuclear factor I	0.0014	0.001	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Brugia malayi	latrophilin 2 splice variant baaae	0.0107	0.1382	0.2558
Loa Loa (eye worm)	sema domain-containing protein	0.0116	0.1515	0.2647
Loa Loa (eye worm)	hypothetical protein	0.0162	0.219	0.3827
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0047	0.0499	0.0499
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0014	0.0009	0.0009
Echinococcus granulosus	frizzled	0.0018	0.0072	0.0072
Echinococcus multilocularis	plexin a4	0.0329	0.4657	0.4657
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2114	0.3695
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0034	0.0304	0.0304
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0236	0.0919
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0532	0.0984
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.012	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Brugia malayi	plexin A	0.0329	0.4657	0.8625
Toxoplasma gondii	exonuclease III APE	0.0019	0.0084	0.0878
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0765	0.0765
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0765	0.1416
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0084	0.0327
Echinococcus granulosus	chromobox protein 1	0.0071	0.0846	0.0846
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0214	0.0836
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0551	0.0963
Schistosoma mansoni	hypothetical protein	0.0051	0.0551	0.0551
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0153	0.0597
Brugia malayi	MH2 domain containing protein	0.0026	0.0181	0.0335
Echinococcus granulosus	smad	0.0026	0.0181	0.0181
Loa Loa (eye worm)	frizzled/Smoothened family membrane region containing protein	0.0018	0.0072	0.0125
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0047	0.0499	0.0585
Brugia malayi	MH2 domain containing protein	0.038	0.54	1
Onchocerca volvulus		0.0278	0.3906	1
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0765	0.1337
Echinococcus multilocularis	snurportin 1	0.0316	0.4459	0.4459
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0532	0.0532
Schistosoma mansoni	plexin	0.0162	0.219	0.219
Echinococcus granulosus	GPCR family 2	0.005	0.0532	0.0532
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0846	0.3297
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0078	0.0954	0.1227
Brugia malayi	Sema domain containing protein	0.0116	0.1515	0.2805
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0386	0.0987
Echinococcus granulosus	importin subunit beta 1	0.003	0.0236	0.0236
Brugia malayi	Plexin repeat family protein	0.0278	0.3906	0.7232
Plasmodium falciparum	importin beta, putative	0.003	0.0236	0.255
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0051	0.0551	0.2148
Loa Loa (eye worm)	hypothetical protein	0.018	0.2451	0.4283
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0765	0.0765
Loa Loa (eye worm)	Smad1	0.0026	0.0181	0.0316
Plasmodium vivax	basic transcription factor 3b, putative	0.0042	0.0413	0.4328
Onchocerca volvulus		0.0116	0.1515	0.3879
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0954	0.1227
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Echinococcus multilocularis	frizzled	0.0018	0.0072	0.0072
Mycobacterium tuberculosis	Probable esterase LipL	0.0078	0.0954	0.1227
Trypanosoma cruzi	transcription factor btf3, putative	0.0042	0.0413	0.161
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.012	0.1261
Schistosoma mansoni	frizzled	0.0018	0.0072	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Schistosoma mansoni	hypothetical protein	0.005	0.0532	0.0532
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0954	0.0954
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0413	0.161
Echinococcus multilocularis	frizzled	0.0018	0.0072	0.0072
Toxoplasma gondii	isocitrate dehydrogenase	0.0047	0.0499	0.5229
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Echinococcus granulosus	frizzled 4	0.0018	0.0072	0.0072
Entamoeba histolytica	protein kinase domain containing protein	0.0065	0.0752	0.2932
Entamoeba histolytica	hypothetical protein	0.0024	0.0153	0.0597
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0051	0.0551	0.2148
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0034	0.0304	0.0304
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0386	0.1504
Schistosoma mansoni	ap endonuclease	0.0019	0.0084	0.0084
Entamoeba histolytica	hypothetical protein	0.0041	0.0405	0.1578
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Brugia malayi	Probable exocyst complex component Sec5	0.0051	0.0551	0.102
Echinococcus granulosus	frizzled	0.0018	0.0072	0.0072
Brugia malayi	DNA-binding protein LAG-1	0.0051	0.0551	0.102
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0047	0.0499	0.1945
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.012	0.1302
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0765	0.1337
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.2451	0.6276
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.012	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0259	0.0452
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0084	0.0327
Mycobacterium tuberculosis	Probable lipase LipD	0.0078	0.0954	0.1227
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0157	0.2114	0.3915
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0499	0.0499
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.0954	0.0954
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.043	0.1678
Loa Loa (eye worm)	frizzled/Smoothened family membrane region containing protein	0.0018	0.0072	0.0125
Echinococcus multilocularis	frizzled 4	0.0018	0.0072	0.0072
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0078	0.0954	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0153	0.0597
Mycobacterium leprae	Probable lipase LipE	0.0078	0.0954	0.5
Schistosoma mansoni	transcription factor btf3	0.0042	0.0413	0.0413
Brugia malayi	MH2 domain containing protein	0.0026	0.0181	0.0335
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0084	0.0084
Schistosoma mansoni	semaphorin 5-related	0.0116	0.1515	0.1515
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0022	0.012	0.1261
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0954	0.3721
Schistosoma mansoni	smad	0.0026	0.0181	0.0181
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0084	0.0327
Schistosoma mansoni	frizzled-like receptor	0.0018	0.0072	0.0072
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0532	0.0532
Mycobacterium ulcerans	hypothetical protein	0.0078	0.0954	1
Schistosoma mansoni	chromobox protein	0.0071	0.0846	0.0846
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.012	0.0469
Brugia malayi	Frizzled/Smoothened family membrane region containing protein	0.0018	0.0072	0.0133
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.043	0.1101
Entamoeba histolytica	protein kinase domain containing protein	0.0014	0.0009	0.0035
Echinococcus multilocularis	GPCR, family 2	0.005	0.0532	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Trypanosoma cruzi	PAB1-binding protein , putative	0.0076	0.0924	0.3603
Trypanosoma brucei	PAB1-binding protein , putative	0.0076	0.0924	0.3603
Echinococcus multilocularis	activin receptor type	0.0014	0.0009	0.0009
Toxoplasma gondii	NAC domain-containing protein	0.0042	0.0413	0.4328
Plasmodium vivax	importin-beta 2, putative	0.003	0.0236	0.2469
Trypanosoma cruzi	polo-like protein kinase, putative	0.0187	0.2564	1
Schistosoma mansoni	frizzled-like receptor	0.0018	0.0072	0.0072
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0084	0.0084
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Schistosoma mansoni	ap endonuclease	0.0019	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0674
Brugia malayi	beta-lactamase family protein	0.0078	0.0954	0.1767
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0157	0.2114	0.3695
Schistosoma mansoni	hypothetical protein	0.005	0.0532	0.0532
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0047	0.0499	0.54
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1904	0.3327
Brugia malayi	Frizzled/Smoothened family membrane region containing protein	0.0018	0.0072	0.0133
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0765	0.1337
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.0954	0.1667
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0084	0.5
Trypanosoma brucei	transcription factor BTF3, putative	0.0042	0.0413	0.161
Echinococcus multilocularis	exocyst complex component 2	0.0051	0.0551	0.0551
Schistosoma mansoni	hypothetical protein	0.0107	0.1382	0.1382
Loa Loa (eye worm)	plexin A	0.0329	0.4657	0.8139
Echinococcus granulosus	semaphorin 5B	0.0116	0.1515	0.1515
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0047	0.0499	0.1945
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0187	0.2564	1
Loa Loa (eye worm)	transcription factor SMAD2	0.038	0.54	0.9437
Onchocerca volvulus		0.0031	0.0259	0.0663
Brugia malayi	Sema domain containing protein	0.0116	0.1515	0.2805
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1904	0.3327
Brugia malayi	Heterochromatin protein 1	0.0071	0.0846	0.1566
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0765	0.0765
Echinococcus multilocularis	Smad4	0.0026	0.0181	0.0181
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0084	0.0327
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0532	0.0532
Echinococcus granulosus	exocyst complex component 2	0.0051	0.0551	0.0551
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0954	0.3721
Schistosoma mansoni	hypothetical protein	0.0316	0.4459	0.4459
Trypanosoma cruzi	PAB1-binding protein , putative	0.0076	0.0924	0.3603
Schistosoma mansoni	chromobox protein	0.0071	0.0846	0.0846
Trypanosoma brucei	protein kinase, putative	0.0014	0.0009	0.0035
Echinococcus granulosus	transcription factor btf3	0.0042	0.0413	0.0413
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0014	0.0009	0.0009
Loa Loa (eye worm)	beta-lactamase	0.0078	0.0954	0.1667
Loa Loa (eye worm)	hypothetical protein	0.003	0.0236	0.0412
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0051	0.0551	0.2148
Brugia malayi	hypothetical protein	0.0049	0.0525	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0014	0.001	0.0018
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0846	0.0846
Schistosoma mansoni	kinase	0.0095	0.1204	0.1204
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Trichomonas vaginalis	ran, putative	0.0022	0.012	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Entamoeba histolytica	hypothetical protein	0.0051	0.0551	0.2148
Brugia malayi	MH1 domain containing protein	0.0014	0.001	0.0019
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0765	0.0765
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0214	0.0836
Schistosoma mansoni	hypothetical protein	0.0041	0.0405	0.0405
Loa Loa (eye worm)	MH2 domain-containing protein	0.0026	0.0181	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0187	0.2564	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0499	0.0499
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0846	0.3297
Brugia malayi	N-terminal motif family protein	0.018	0.2451	0.4539
Entamoeba histolytica	hypothetical protein	0.0042	0.0413	0.161
Schistosoma mansoni	protein kinase	0.0014	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.005	0.0532	0.0929
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0405	0.0405
Brugia malayi	TAR-binding protein	0.0065	0.0765	0.1416
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0084	0.0906
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0954	0.3721
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0954	0.3721
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0386	0.1504
Schistosoma mansoni	hypothetical protein	0.0162	0.219	0.219
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0014	0.0009	0.0094
Brugia malayi	hypothetical protein	0.0116	0.1515	0.2805
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0405	0.0405
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0954	1
Brugia malayi	Isocitrate dehydrogenase	0.0047	0.0499	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0402	0.5722	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0042	0.0413	0.161
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0014	0.0009	0.0035
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0153	0.0597
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0954	0.3721
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0181	0.0181
Onchocerca volvulus	Huntingtin homolog	0.0143	0.1904	0.4875
Schistosoma mansoni	ran	0.0022	0.012	0.012
Entamoeba histolytica	Ran family GTPase	0.0022	0.012	0.0469
Echinococcus granulosus	frizzled	0.0018	0.0072	0.0072
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0954	0.1227
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0187	0.2564	0.6566
Entamoeba histolytica	hypothetical protein	0.0041	0.0405	0.1578
Brugia malayi	RNA, U transporter 1	0.0084	0.104	0.1927
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0084	0.5
Schistosoma mansoni	importin beta-1	0.003	0.0236	0.0236
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0084	0.0146
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Giardia lamblia	Kinase, PLK	0.0187	0.2564	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0078	0.0954	0.1227
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0047	0.0499	0.0499
Brugia malayi	beta-lactamase family protein	0.0078	0.0954	0.1767
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0413	0.161
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0084	0.0878
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Echinococcus granulosus	Smad4	0.0026	0.0181	0.0181
Brugia malayi	hypothetical protein	0.0076	0.0924	0.1711
Onchocerca volvulus		0.0078	0.0954	0.2443
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0236	0.2469
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0078	0.0954	1
Echinococcus multilocularis	semaphorin 5B	0.0116	0.1515	0.1515
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0236	0.0236
Toxoplasma gondii	ABC1 family protein	0.0078	0.0954	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0954	0.0954
Entamoeba histolytica	hypothetical protein	0.0051	0.0551	0.2148
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0051	0.0551	0.2148
Brugia malayi	MH1 domain containing protein	0.0026	0.0181	0.0335
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Schistosoma mansoni	hypothetical protein	0.0051	0.0551	0.0551
Schistosoma mansoni	hypothetical protein	0.0116	0.1515	0.1515
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0014	0.0009	0.0035
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0084	0.0327
Echinococcus multilocularis	smoothened	0.041	0.5847	0.5847
Plasmodium vivax	ataxin-2 like protein, putative	0.0076	0.0924	0.9683
Entamoeba histolytica	hypothetical protein	0.0051	0.0551	0.2148
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Entamoeba histolytica	tyrosin kinase, putative	0.0065	0.0752	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1382	0.2414
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0551	0.0963
Brugia malayi	serine/threonine-protein kinase plk-2	0.0187	0.2564	0.4749
Echinococcus granulosus	plexin a4	0.0329	0.4657	0.4657
Brugia malayi	isocitrate dehydrogenase	0.0047	0.0499	0.0924
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0187	0.2564	0.4481
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0765	0.0765
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0047	0.0499	0.0499
Schistosoma mansoni	hypothetical protein	0.0116	0.1515	0.1515
Loa Loa (eye worm)	MH2 domain-containing protein	0.038	0.54	0.9437
Echinococcus granulosus	chromobox protein 1	0.0071	0.0846	0.0846
Entamoeba histolytica	cell surface protease gp63, putative	0.0051	0.0551	0.2148
Brugia malayi	hypothetical protein	0.0143	0.1904	0.3525
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0532	0.0984
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0316	0.4459	0.7793
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.012	0.021
Echinococcus multilocularis	transcription factor collier	0.0051	0.0551	0.0551
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.012	0.012
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0954	0.1667
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.0954	0.0954
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0954	0.1227
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.012	0.0469
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0765	0.0765
Brugia malayi	RNA binding protein	0.0065	0.0765	0.1416
Brugia malayi	chromobox protein homolog 3	0.004	0.0386	0.0714
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0026	0.0181	0.0181
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.2564	0.2564
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0551	0.0963
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.0954	0.1767
Trypanosoma brucei	hypothetical protein, conserved	0.0078	0.0954	0.3721
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0924	0.1614
Trichomonas vaginalis	CAMK family protein kinase	0.0187	0.2564	1
Brugia malayi	MH1 domain containing protein	0.0026	0.0181	0.0335
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0084	0.0155
Brugia malayi	beta-NAC-like protein	0.0042	0.0413	0.0765
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0047	0.0499	0.5229
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0846	0.0846
Brugia malayi	Smad1	0.0026	0.0181	0.0335
Plasmodium falciparum	basic transcription factor 3b, putative	0.0042	0.0413	0.447
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.012	0.012
Mycobacterium tuberculosis	Probable hydrolase	0.0078	0.0954	0.1227
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0551	0.0963
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0026	0.0181	0.0181
Plasmodium falciparum	ataxin-2 like protein, putative	0.0076	0.0924	1
Schistosoma mansoni	plexin	0.0278	0.3906	0.3906
Schistosoma mansoni	ran	0.0022	0.012	0.012
Entamoeba histolytica	transcription factor BTF3, putative	0.0042	0.0413	0.161
Loa Loa (eye worm)	ICD-1 protein	0.0042	0.0413	0.0722
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0084	0.0327
Brugia malayi	hypothetical protein	0.0041	0.0405	0.0749
Mycobacterium ulcerans	beta-lactamase	0.0078	0.0954	1
Schistosoma mansoni	hypothetical protein	0.005	0.0532	0.0532
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.05	0.7179	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0014	0.0009	0.0009
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0051	0.0551	0.2148
Brugia malayi	IPT/TIG domain containing protein	0.0051	0.0551	0.102
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0187	0.2564	0.2564
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0405	0.0405
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0153	0.0597
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0499	0.0499
Schistosoma mansoni	hypothetical protein	0.0034	0.0304	0.0304
Trypanosoma brucei	polo-like protein kinase	0.0187	0.2564	1
Entamoeba histolytica	hypothetical protein	0.0051	0.0551	0.2148
Onchocerca volvulus		0.0078	0.0954	0.2443
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0551	0.2148
Schistosoma mansoni	smad1 5 8 and	0.0026	0.0181	0.0181
Mycobacterium tuberculosis	Probable lipase LipE	0.0078	0.0954	0.1227
Entamoeba histolytica	hypothetical protein	0.0041	0.0405	0.1578
Schistosoma mansoni	Smad4	0.0026	0.0181	0.0181
Echinococcus granulosus	semaphorin 1A	0.0116	0.1515	0.1515
Plasmodium falciparum	protein kinase, putative	0.0014	0.0009	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1515	0.2647
Leishmania major	hypothetical protein, conserved	0.0076	0.0924	0.3603

Activities

Activity type	Activity value	Assay description	Source	Reference
Cmax (ADMET)	= 7.8 uM	Cmax in po dosed mouse medulloblastoma allograft model at 10.9 uM.h AUC (0 to infinity)	ChEMBL.	21737263
Cmax (ADMET)	= 19.6 uM	Cmax in po dosed mouse medulloblastoma allograft model at 24.6 uM.h AUC (0 to infinity)	ChEMBL.	21737263
Cmax (ADMET)	= 41.7 uM	Cmax in po dosed mouse medulloblastoma allograft model at 133 uM.h AUC (0 to infinity)	ChEMBL.	21737263
IC50 (binding)	= 13 nM	Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum	ChEMBL.	21737263
IC50 (functional)	= 17 nM	Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression	ChEMBL.	21737263
IC50 (binding)	= 22 nM	Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum	ChEMBL.	21737263
IC50 (ADMET)	> 40 uM	Inhibition of CYP2C9	ChEMBL.	21737263
IC50 (ADMET)	> 40 uM	Inhibition of CYP3A4	ChEMBL.	21737263
IC50 (ADMET)	> 40 uM	Inhibition of CYP2D6	ChEMBL.	21737263
Inhibition (binding)	= 27 %	Inhibition of human ERG at 30 uM	ChEMBL.	21737263
Inhibition (functional)	= 77 %	Inhibition of Shh pathway in mouse medulloblastoma allograft model assessed as reduction in tumor Gli-1 mRNA expression at 80 mg/kg, po administered as single dose measured after 4 hrs	ChEMBL.	21737263
Inhibition (functional)	> 85 %	Inhibition of Shh pathway in mouse medulloblastoma allograft model assessed as reduction in tumor Gli-1 mRNA expression at 80 mg/kg, po administered as single dose measured after 6 hrs	ChEMBL.	21737263
Inhibition (functional)	> 85 %	Inhibition of Shh pathway in mouse medulloblastoma allograft model assessed as reduction in tumor Gli-1 mRNA expression at 80 mg/kg, po administered as single dose measured after 8 hrs	ChEMBL.	21737263

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: CHEMBL1813114

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1078989