TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.668 | Formula: C32H37N5O3
H donors: 3 H acceptors: 5 LogP: 4.99 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCCc1cc(nn1c1ccc(cc1)C(C)(C)C)c1ccncc1
InChi: 1S/C32H37N5O3/c1-32(2,3)24-10-12-25(13-11-24)37-26(21-28(36-37)23-16-18-34-19-17-23)6-4-5-7-30(39)35-29(31(33)40)20-22-8-14-27(38)15-9-22/h8-19,21,29,38H,4-7,20H2,1-3H3,(H2,33,40)(H,35,39)/t29-/m0/s1
InChiKey: CFVFFYOLJYMMHI-LJAQVGFWSA-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	luteinizing hormone/choriogonadotropin 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)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

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
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0234	0.4454	0.4454
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0184	0.3423	0.6723
Mycobacterium ulcerans	L-lysine aminotransferase	0.0234	0.4454	0.8781
Trichomonas vaginalis	glutaminase, putative	0.0264	0.5066	1
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0021	0.0078	0.0055
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0407	0.1188
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0021	0.0078	0.0055
Onchocerca volvulus	Protein ultraspiracle homolog	0.0017	0	0.5
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0021	0.0078	0.0055
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0017	0	0.5
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0958	0.269
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.005	0.0147
Onchocerca volvulus	Bile acid receptor homolog	0.0017	0	0.5
Echinococcus multilocularis	succinate semialdehyde dehydrogenase	0.0037	0.0415	0.1214
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0085	0.1391	0.2672
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0184	0.3423	1
Trypanosoma brucei	aldehyde dehydrogenase, putative	0.0037	0.0415	0.4023
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0021	0.0078	0.0055
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0034	0.0355	0.0607
Echinococcus granulosus	Aminotransferase class III	0.0021	0.0078	0.0227
Treponema pallidum	hypothetical protein	0.0024	0.0144	0.4689
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0184	0.3423	0.6723
Trichomonas vaginalis	aldehyde oxidase, putative	0.018	0.3342	0.6564
Mycobacterium ulcerans	hypothetical protein	0.0021	0.0078	0.0055
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0958	1
Echinococcus multilocularis	succinate semialdehyde dehydrogenase	0.0037	0.0415	0.1214
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0234	0.4454	1
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.018	0.3342	0.6564
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.005	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase NAD dependent AldA (aldehyde dehydrogenase [NAD+])	0.0037	0.0415	0.0829
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0958	0.2798
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0958	0.0958
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.005	0.0147
Schistosoma mansoni	aldehyde dehydrogenase	0.0184	0.3423	0.6756
Schistosoma mansoni	succinate semialdehyde dehydrogenase	0.0037	0.0415	0.082
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (small chain)	0.0034	0.0355	0.0691
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0958	1
Loa Loa (eye worm)	glutaminase 2	0.0264	0.5066	0.5066
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0053	0.0744	0.1383
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0085	0.1391	0.3043
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0958	1
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0021	0.0078	0.0055
Mycobacterium ulcerans	hypothetical protein	0.0231	0.4378	0.8628
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0021	0.0078	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0415	0.0415
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0021	0.0078	0.0055
Trypanosoma cruzi	aldehyde dehydrogenase, putative	0.0037	0.0415	0.4023
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0958	0.189
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0184	0.3423	0.7657
Toxoplasma gondii	aldehyde dehydrogenase	0.0184	0.3423	1
Echinococcus granulosus	ornithine aminotransferase	0.0021	0.0078	0.0227
Schistosoma mansoni	glutaminase	0.0264	0.5066	1
Mycobacterium ulcerans	hypothetical protein	0.0029	0.025	0.0398
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0184	0.3423	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0021	0.0078	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0415	0.0415
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0021	0.0078	0.0062
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0119	0.2096	0.4078
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0085	0.1391	0.2672
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0061	0.0896	0.1921
Treponema pallidum	quinoline 2-oxidoreductase	0.0029	0.0236	0.93
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0034	0.0355	0.0607
Echinococcus multilocularis	Aminotransferase class III	0.0021	0.0078	0.0227
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0407	0.1188
Brugia malayi	Succinate semialdehyde dehydrogenase, mitochondrial precursor	0.0037	0.0415	0.0415
Toxoplasma gondii	NADP-dependent succinate-semialdehyde dehydrogenase	0.0037	0.0415	0.1082
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.005	0.005
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0021	0.0078	0.0055
Schistosoma mansoni	aldehyde dehydrogenase	0.0184	0.3423	0.6756
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0071	0.1109	0.3239
Mycobacterium tuberculosis	Probable aminotransferase	0.0021	0.0078	0.0062
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0021	0.0078	0.0081
Schistosoma mansoni	ap endonuclease	0.002	0.005	0.0099
Mycobacterium ulcerans	NAD-dependent aldehyde dehydrogenase AldA	0.0037	0.0415	0.0728
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0958	0.0958
Echinococcus multilocularis	ornithine aminotransferase	0.0021	0.0078	0.0227
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0958	0.2798
Plasmodium falciparum	ornithine aminotransferase	0.0021	0.0078	1
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	0.0037	0.0415	0.0829
Treponema pallidum	hypothetical protein	0.0029	0.025	1
Mycobacterium ulcerans	NAD-dependent aldehyde dehydrogenase AldA	0.0037	0.0415	0.0728
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0061	0.0896	0.1687
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0184	0.3423	0.6723
Mycobacterium leprae	PROBABLE SUCCINATE-SEMIALDEHYDE DEHYDROGENASE [NADP+] DEPENDENT (SSDH) GABD	0.0037	0.0415	1
Echinococcus granulosus	succinate semialdehyde dehydrogenase	0.0037	0.0415	0.1214
Mycobacterium ulcerans	glutaminase	0.0264	0.5066	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0958	1
Plasmodium vivax	ornithine aminotransferase, putative	0.0021	0.0078	1
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.018	0.3342	0.6564
Leishmania major	aldehyde dehydrogenase, putative	0.0037	0.0415	0.1082
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0505	1	1
Echinococcus multilocularis	ornithine aminotransferase	0.0021	0.0078	0.0227
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0021	0.0078	0.0062
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0061	0.0896	0.1687
Schistosoma mansoni	ap endonuclease	0.002	0.005	0.0099
Loa Loa (eye worm)	glutaminase	0.0264	0.5066	0.5066
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.005	0.005
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0071	0.1109	0.3239
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0021	0.0078	1
Brugia malayi	glutaminase DH11.1	0.0264	0.5066	0.5066
Mycobacterium ulcerans	succinate-semialdehyde dehydrogenase	0.0037	0.0415	0.0728
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0021	0.0078	0.0154
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0184	0.3423	1
Onchocerca volvulus		0.0017	0	0.5
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0021	0.0078	0.0062

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 55 %	Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA relative to luteinizing harmone	ChEMBL.	17321742
Activity (functional)	= 55 %	Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA relative to luteinizing harmone	ChEMBL.	17321742
EC50 (functional)	= 0.25 uM	Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA	ChEMBL.	17321742
EC50 (functional)	= 0.25 uM	Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA	ChEMBL.	17321742

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: CHEMBL397316

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 456867