TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.684 | Formula: C30H45NO2
H donors: 2 H acceptors: 2 LogP: 7.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(=O)c1[nH]cc(c1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@H](C2(C)C)O)C)C
InChi: 1S/C30H45NO2/c1-18(2)26(33)23-16-19(17-31-23)20-10-14-30(7)22-8-9-24-27(3,4)25(32)12-13-28(24,5)21(22)11-15-29(20,30)6/h8,16-18,20-21,24-25,31-32H,9-15H2,1-7H3/t20-,21-,24?,25+,28+,29-,30+/m0/s1
InChiKey: OYZKNOGIJLFQSF-MQKGYZFGSA-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

No curated genes were found associated with this compound

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
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0737	0.2608
Schistosoma mansoni	hypothetical protein	0.0181	0.5779	0.5732
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.2056	1
Echinococcus granulosus	CAAX prenyl protease 2	0.0089	0.2516	0.2434
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.1009	0.3737
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0737	0.0886
Trichomonas vaginalis	esterase, putative	0.0038	0.0737	0.2608
Trypanosoma cruzi	CAAX prenyl protease 2, putative	0.0089	0.2516	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.005	0.1133	0.2592
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0076	0.2056	0.1969
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2606	0.2524
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0737	0.0886
Giardia lamblia	Hypothetical protein	0.0089	0.2516	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.8067	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.1009	0.1223
Echinococcus multilocularis	snurportin 1	0.03	1	1
Schistosoma mansoni	hypothetical protein	0.0181	0.5779	0.5732
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0737	0.2608
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0109	0.0416
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.3515	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0737	0.2608
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0342	0.1562
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0737	0.2608
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.3099	0.3823
Brugia malayi	Trypsin family protein	0.0091	0.2606	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0076	0.2056	0.1969
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0737	0.0886
Schistosoma mansoni	importin beta-1	0.0028	0.0372	0.0266
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0737	0.2829
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.2606	0.2524
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0737	0.3507
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0342	0.1562
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0737	0.0886
Brugia malayi	Probable ClpP-like protease	0.0076	0.2056	0.7891
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.3515	0.4339
Echinococcus multilocularis	CAAX prenyl protease 2	0.0089	0.2516	0.2434
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0342	0.0967
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0105	0.3099	0.8708
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.1009	0.0909
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.3099	0.3823
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0109	0.0416
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.2056	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0076	0.2056	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2606	0.2524
Loa Loa (eye worm)	glutathione reductase	0.0046	0.1009	0.0909
Schistosoma mansoni	hypothetical protein	0.03	1	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0109	0.0419
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.1133	0.1378
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0076	0.2056	0.5463
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.2606	0.2524
Onchocerca volvulus		0.0091	0.2606	1
Toxoplasma gondii	hypothetical protein	0.0026	0.03	0.1355
Leishmania major	trypanothione reductase	0.0046	0.1009	0.3737
Onchocerca volvulus		0.0085	0.2395	0.8874
Echinococcus granulosus	geminin	0.0181	0.5779	0.5732
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0372	0.1091
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0342	0.1562
Brugia malayi	hypothetical protein	0.0027	0.0342	0.1313
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0109	0.0416
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.1009	0.0909
Plasmodium falciparum	importin beta, putative	0.0028	0.0372	0.1709
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.1133	0.1035
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.1133	0.1035
Trypanosoma brucei	trypanothione reductase	0.0046	0.1009	0.3737
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0372	0.0266
Brugia malayi	glutathione reductase	0.0046	0.1009	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Brugia malayi	Importin beta-1 subunit	0.0028	0.0372	0.1427
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0737	0.2608
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0737	0.2608
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0089	0.2516	0.2434
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0737	0.136
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0737	0.0886
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	0.0089	0.2516	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0737	0.2608
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0076	0.2056	0.1969
Brugia malayi	Thioredoxin reductase	0.0046	0.1009	0.3871
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0737	0.0635
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0737	0.3507
Trypanosoma brucei	CAAX amino terminal protease, putative	0.0089	0.2516	1
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0372	0.0266
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0342	0.0967
Plasmodium falciparum	glutathione reductase	0.0046	0.1009	0.4843
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0342	0.0967
Brugia malayi	beta-lactamase family protein	0.0038	0.0737	0.2829
Plasmodium falciparum	thioredoxin reductase	0.0046	0.1009	0.4843
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	0.5
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0184	0.031
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.1009	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0342	0.0235
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.3099	0.3823
Toxoplasma gondii	ABC1 family protein	0.0038	0.0737	0.3507
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2516	0.2434
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0737	0.0635
Echinococcus multilocularis	geminin	0.0181	0.5779	0.5732
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.3099	0.3823
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0026	0.03	0.1355
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0737	0.136
Leishmania major	hypothetical protein, conserved	0.0027	0.0342	0.0967
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0737	0.0635
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	0.0089	0.2516	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0184	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2056	0.1969
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.1009	0.4843
Brugia malayi	RNA, U transporter 1	0.008	0.2207	0.8468
Toxoplasma gondii	thioredoxin reductase	0.0046	0.1009	0.4843
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0342	0.1562
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0184	0.031
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0737	0.0886
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Brugia malayi	beta-lactamase	0.0038	0.0737	0.2829
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0737	0.0635
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0737	0.0886
Entamoeba histolytica	Ran family GTPase	0.0021	0.0109	0.0339
Brugia malayi	beta-lactamase family protein	0.0038	0.0737	0.2829
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.3515	0.4339
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0372	0.1091
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	0.0089	0.2516	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0737	0.3507
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0026	0.03	0.1355
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0372	0.1709
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0184	0.031
Brugia malayi	CAAX amino terminal protease family protein	0.0089	0.2516	0.9657
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0184	0.031
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0737	0.3507
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0737	0.0886
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0737	0.2608
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0372	0.0266
Mycobacterium tuberculosis	Probable reductase	0.0105	0.3099	0.3823
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0737	0.0635
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0089	0.2516	0.2434
Leishmania major	hypothetical protein, conserved	0.0038	0.0737	0.2608
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0372	0.1709
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0737	0.0886
Entamoeba histolytica	CAAX prenyl protease family	0.0089	0.2516	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.3099	0.3823
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0737	0.0635
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.3515	0.4339
Mycobacterium ulcerans	lipase LipD	0.0038	0.0737	0.3507
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0737	0.3507
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0737	0.0886
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.1133	0.1378
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0026	0.03	0.1355
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0737	0.0635
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.1009	0.4843
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2056	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0184	0.031

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.1 uM	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	ChEMBL.	20669932
IC50 (functional)	= 5.4 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	20669932
IC50 (functional)	= 7.2 uM	Cytotoxicity against human SW480 cells after 48 hrs by MTT assay	ChEMBL.	20669932
IC50 (functional)	= 9.5 uM	Cytotoxicity against human SMMC7721 cells after 48 hrs by MTT assay	ChEMBL.	20669932
IC50 (functional)	= 16.8 uM	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	20669932

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20669932

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: CHEMBL1215686

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1163917