TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.452 | Formula: C21H22N8O
H donors: 2 H acceptors: 5 LogP: 2.36 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC1CCCCN1c1ccnc(n1)n1cncc1)Nc1nc2c([nH]1)cccc2
InChi: 1S/C21H22N8O/c30-19(27-20-24-16-6-1-2-7-17(16)25-20)13-15-5-3-4-11-29(15)18-8-9-23-21(26-18)28-12-10-22-14-28/h1-2,6-10,12,14-15H,3-5,11,13H2,(H2,24,25,27,30)
InChiKey: KKOHDWOUQQFWIP-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	nitric oxide synthase 2, inducible	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
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.1071	1	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0051	0.0291	0.0319
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0032	0.011	0.0096
Echinococcus granulosus	muscleblind protein	0.0148	0.1212	0.1292
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0034	0.0125	0.0015
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0141	0.1145	0.1256
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0093	0.0689	0.0586
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0093	0.0689	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0154	0.0143
Mycobacterium ulcerans	polyketide synthase	0.0054	0.0321	0.0213
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0054	0.0321	0.0218
Mycobacterium ulcerans	lipase LipD	0.0037	0.0154	0.0044
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0291	0.0319
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0077	0.0532	0.0583
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.005	0.0276	0.0302
Schistosoma mansoni	hypothetical protein	0.007	0.047	0.0487
Trichomonas vaginalis	sulfite reductase, putative	0.0032	0.011	0.0569
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0112	0.0036
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0093	0.0689	1
Toxoplasma gondii	propionate-CoA ligase	0.0093	0.0689	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0054	0.0321	0.0352
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0154	0.0078
Brugia malayi	hypothetical protein	0.0036	0.0149	0.0074
Onchocerca volvulus		0.0098	0.0739	0.4225
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0154	0.0143
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.015	0.054
Onchocerca volvulus	Fatty acid synthase homolog	0.0092	0.0682	0.3816
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0093	0.0689	0.0756
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0043	0.0209	0.0093
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0093	0.0689	0.9164
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0112	0.0085
Leishmania major	4-coumarate:coa ligase-like protein	0.0093	0.0689	0.0679
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0093	0.0689	0.0756
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0154	0.0168
Mycobacterium ulcerans	polyketide synthase Pks13	0.0077	0.0532	0.0426
Trichomonas vaginalis	esterase, putative	0.0037	0.0154	0.1275
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0234	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.008	0.0566	0.0621
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0051	0.0291	0.0184
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0154	0.0044
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0154	0.1275
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0154	0.0168
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0141	0.1145	0.1121
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0154	0.0044
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0234	0.0231
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0234	0.0231
Trichomonas vaginalis	antibiotic synthetase, putative	0.0093	0.0689	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0154	0.0044
Leishmania major	4-coumarate:coa ligase-like protein	0.0093	0.0689	0.0679
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0977	0.9113	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0112	0.0098
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0154	0.0127
Mycobacterium ulcerans	polyketide synthase	0.0051	0.0291	0.0182
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.1212	0.1292
Echinococcus multilocularis	muscleblind protein	0.0148	0.1212	0.1292
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0054	0.0321	0.0352
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0093	0.0689	0.0756
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0098	0.0739	0.0635
Loa Loa (eye worm)	hypothetical protein	0.007	0.047	0.0445
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.029	0.3107
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0234	0.0231
Brugia malayi	beta-lactamase family protein	0.0037	0.0154	0.0078
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0051	0.0291	0.0319
Brugia malayi	FAD binding domain containing protein	0.0032	0.011	0.0035
Giardia lamblia	Nitric oxide synthase, inducible	0.0029	0.0075	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0054	0.0321	0.0218
Echinococcus multilocularis	geminin	0.0505	0.4612	0.4981
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0154	0.0168
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0321	0.0352
Schistosoma mansoni	hypothetical protein	0.0505	0.4612	0.4981
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0154	0.0168
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0098	0.0739	1
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0043	0.0209	0.023
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Schistosoma mansoni	hypothetical protein	0.0505	0.4612	0.4981
Brugia malayi	beta-lactamase	0.0037	0.0154	0.0078
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0039	0.0172	0.0935
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0112	0.0098
Schistosoma mansoni	acetyl-CoA synthetase	0.0093	0.0689	0.0725
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0093	0.0689	0.0586
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0098	0.0739	0.0635
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Brugia malayi	AMP-binding enzyme family protein	0.0141	0.1145	0.1077
Echinococcus granulosus	geminin	0.0505	0.4612	0.4981
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0093	0.0689	0.0756
Schistosoma mansoni	cytochrome P450 reductase	0.0032	0.011	0.0096
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0093	0.0689	0.9164
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0154	0.0047
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0154	0.0127
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0154	0.0168
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0037	0.0153	0.0168
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0093	0.0689	0.0756
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0291	0.0182
Brugia malayi	AMP-binding enzyme family protein	0.0093	0.0689	0.0618
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0032	0.011	0.0039
Brugia malayi	AMP-binding enzyme family protein	0.0093	0.0689	0.0618
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0154	0.1275
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0234	0.0231
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0041	0.0195	0.0086
Mycobacterium ulcerans	hypothetical protein	0.0093	0.0689	0.0586
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0689	0.0664
Mycobacterium ulcerans	thioesterase TesA	0.0043	0.0209	0.01
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0154	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0103	0.078	0.0755
Brugia malayi	AMP-binding enzyme family protein	0.0093	0.0689	0.0618
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0093	0.0689	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.011	0.0083
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0041	0.0195	0.0086
Toxoplasma gondii	ABC1 family protein	0.0037	0.0154	0.0603
Onchocerca volvulus		0.0093	0.0689	0.3869
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0154	0.1275
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.029	0.3107
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0154	0.0044
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0093	0.0689	0.0725
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Mycobacterium ulcerans	polyketide synthase Pks9	0.0034	0.0125	0.0015
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0093	0.0689	0.0618
Brugia malayi	hypothetical protein	0.0051	0.029	0.0216
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0234	0.0231
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0154	0.0047
Loa Loa (eye worm)	oxidoreductase	0.0093	0.0689	0.0664
Loa Loa (eye worm)	fatty acid synthase	0.0051	0.0284	0.0258
Brugia malayi	AMP-binding enzyme family protein	0.0093	0.0689	0.0618
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0098	0.0739	0.081
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0154	0.1275
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.029	0.3107
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1212	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0689	0.0664
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0098	0.0739	0.081
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0689	0.0664
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0154	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1212	0.1188
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.029	0.2998
Entamoeba histolytica	acyl-coA synthetase, putative	0.0093	0.0689	0.9164
Mycobacterium ulcerans	thioesterase	0.0043	0.0209	0.01
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.047	0.0398
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0689	0.0664
Mycobacterium leprae	POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE)	0.0093	0.0689	0.0628
Schistosoma mansoni	FFA transport protein	0.099	0.9237	1
Brugia malayi	flavodoxin family protein	0.0032	0.011	0.0035
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0291	0.0182
Schistosoma mansoni	hypothetical protein	0.0032	0.0112	0.0098
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0093	0.0689	0.0635
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0029	0.008	0.0088
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0098	0.0739	0.0635
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0149	0.0139
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0112	0.0098
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0154	0.0031
Mycobacterium ulcerans	acyl-CoA synthetase	0.0093	0.0689	0.0586
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0149	0.0139
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.078	0.0755
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0041	0.0195	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0745	0.072
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0234	0.016
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0098	0.0739	0.081
Onchocerca volvulus		0.0141	0.1145	0.716
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0098	0.0739	0.0635
Echinococcus granulosus	long chain fatty acid transport protein 4	0.099	0.9237	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0093	0.0689	0.0756
Mycobacterium ulcerans	acyl-CoA synthetase	0.0098	0.0739	0.0635
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.099	0.9237	1
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0097	0.0727	0.0656
Brugia malayi	hypothetical protein	0.0033	0.0117	0.0042
Leishmania major	p450 reductase, putative	0.0032	0.011	0.0039
Leishmania major	fatty acid transporter protein-like protein	0.0977	0.9113	1
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0093	0.0689	0.0586
Schistosoma mansoni	hypothetical protein	0.0032	0.0112	0.0098
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0054	0.0321	0.0213
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0234	0.0208
Onchocerca volvulus		0.0182	0.1538	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0689	0.0664
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.099	0.9237	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.1071	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0977	0.9113	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0032	0.011	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0154	0.1275
Toxoplasma gondii	type I fatty acid synthase, putative	0.0067	0.0444	0.5698
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0077	0.0532	0.0583
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0042	0.0202	0.0221
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0032	0.011	0.0096
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0032	0.011	0.0096
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0154	0.0748
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0154	0.0168
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0112	0.0098
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.078	0.0709
Giardia lamblia	Hypothetical protein	0.0029	0.0075	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0234	0.0231
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0112	0.0098
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.005	0.0276	0.0302
Leishmania major	acetyl-CoA synthetase, putative	0.0093	0.0689	0.0679
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0093	0.0689	0.0635
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0112	0.0085
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0051	0.0291	0.0184
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0051	0.0291	0.0216
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0093	0.0689	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.078	0.0709
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0093	0.0689	0.0635
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0154	0.0168
Mycobacterium leprae	POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0093	0.0689	0.0628
Brugia malayi	beta-lactamase family protein	0.0037	0.0154	0.0078
Mycobacterium leprae	Polyketide synthase Pks13	0.0077	0.0532	0.0452
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0093	0.0689	1
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0112	0.0036
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0093	0.0689	0.0679
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0093	0.0689	0.0586
Onchocerca volvulus		0.0093	0.0689	0.3869
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0093	0.0689	0.0725
Schistosoma mansoni	hypothetical protein	0.0032	0.0112	0.0098
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0093	0.0689	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0054	0.0321	0.0218
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0093	0.0689	0.0628
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.029	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0154	0.0127
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.029	0.0197
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0154	0.0168
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0032	0.011	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0076	0.0049
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0321	0.0213
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0093	0.0689	0.0586
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0154	0.0168
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0291	0.0182
Schistosoma mansoni	hypothetical protein	0.0032	0.0112	0.0098
Leishmania major	4-coumarate:coa ligase-like protein	0.0093	0.0689	0.0679
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0098	0.0739	0.0682
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0291	0.0182
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.2044	0.2243
Leishmania major	hypothetical protein, conserved	0.0037	0.0154	0.0087
Leishmania major	hypothetical protein, conserved	0.0051	0.029	0.0238
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0093	0.0689	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0051	0.029	0.0264
Echinococcus granulosus	GPCR family 2	0.0032	0.0112	0.0098
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0098	0.0739	0.0668
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0032	0.011	0.0569
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0093	0.0689	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0093	0.0689	1
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.099	0.9237	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0154	0.0143
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0154	0.0031
Brugia malayi	Muscleblind-like protein	0.0148	0.1212	0.1145
Schistosoma mansoni	hypothetical protein	0.0036	0.0149	0.0139
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0093	0.0689	0.0628
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0154	0.0168
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0149	0.0139
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.029	0.3499
Leishmania major	acetyl-CoA synthetase, putative	0.0093	0.0689	0.0679
Brugia malayi	AMP-binding enzyme family protein	0.0093	0.0689	0.0618
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0093	0.0689	0.0635
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0098	0.0739	0.081

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Activity against rat cerebellum iNOS upto 1 uM	ChEMBL.	17315988
Activity (binding)	0	Activity against rat cerebellum iNOS upto 1 uM	ChEMBL.	17315988
IC50 (binding)	= 11 nM	Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation	ChEMBL.	17315988
IC50 (binding)	= 11 nM	Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation	ChEMBL.	17315988
IC50 (binding)	= 1100 nM	Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells	ChEMBL.	17315988
Ratio IC50 (binding)	= 16	Selectivity ratio, IC50 for ecNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells	ChEMBL.	17315988
Ratio IC50 (binding)	= 47	Selectivity ratio, IC50 for bcNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells	ChEMBL.	17315988

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: CHEMBL220559

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 415590