TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.445 | Formula: C22H27FO6
H donors: 4 H acceptors: 5 LogP: 2.53 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCC[C@@H]([C@@H](/C=C/C=C/C=C/C=C/[C@@H](COc1ccc(cc1)F)O)O)O
InChi: 1S/C22H27FO6/c23-17-12-14-19(15-13-17)29-16-18(24)8-5-3-1-2-4-6-9-20(25)21(26)10-7-11-22(27)28/h1-6,8-9,12-15,18,20-21,24-26H,7,10-11,16H2,(H,27,28)/b3-1+,4-2+,8-5+,9-6+/t18-,20+,21-/m0/s1
InChiKey: KAHDNLAXIZAOPT-DJLAMLQXSA-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
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0728	0.3488	0.7383
Brugia malayi	beta-lactamase	0.0156	0.0539	0.6536
Mycobacterium leprae	Probable lipase LipE	0.0156	0.0539	0.0805
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0305	0.1309	0.1152
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	0.0157	0.0544	0.0373
Plasmodium vivax	hypothetical protein, conserved	0.0156	0.0539	0.4244
Mycobacterium ulcerans	beta-lactamase	0.0156	0.0539	0.0368
Trypanosoma cruzi	hypothetical protein, conserved	0.0156	0.0539	0.2818
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0298	0.127	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0998	0.4883	0.4791
Loa Loa (eye worm)	thymidylate synthase	0.0212	0.0824	0.6111
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Brugia malayi	dihydrofolate reductase family protein	0.0086	0.0178	0.2157
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0219	0.0864	0.6401
Echinococcus granulosus	dihydrofolate reductase	0.0086	0.0178	0.1785
Plasmodium falciparum	plasmepsin VI	0.0219	0.0864	0.6801
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0851	0.4124	0.4018
Mycobacterium tuberculosis	Probable esterase LipL	0.0156	0.0539	0.0368
Schistosoma mansoni	beta-hexosaminidase B	0.0175	0.0635	0.207
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0298	0.127	1
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0281	0.118	0.1021
Mycobacterium ulcerans	hypothetical protein	0.0156	0.0539	0.0368
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0156	0.0539	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0305	0.1309	0.1152
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0109	0.0296	0.3205
Echinococcus granulosus	beta LACTamase domain containing family member	0.0156	0.0539	0.611
Toxoplasma gondii	ABC1 family protein	0.0156	0.0539	0.4244
Plasmodium falciparum	plasmepsin IV	0.0219	0.0864	0.6801
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0157	0.0544	0.0373
Mycobacterium tuberculosis	Conserved protein	0.0156	0.0539	0.0368
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0851	0.4124	0.8803
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0175	0.0635	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0175	0.0635	0.7701
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0175	0.0635	0.7261
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1407	0.6993	0.9283
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0175	0.0635	0.7261
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0109	0.0296	0.0114
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0851	0.4124	0.5153
Plasmodium vivax	aspartyl proteinase, putative	0.0219	0.0864	0.6801
Brugia malayi	jmjC domain containing protein	0.0057	0.0029	0.035
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0156	0.0539	0.3994
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0305	0.1309	0.2523
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0298	0.127	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0156	0.0539	0.0368
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1503	0.7491	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0298	0.127	0.1773
Onchocerca volvulus		0.0156	0.0539	0.6536
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0219	0.0864	0.6801
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0029	0.0094
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0298	0.127	1
Mycobacterium tuberculosis	Hypothetical protein	0.0101	0.0252	0.0076
Onchocerca volvulus		0.0156	0.0539	0.6536
Brugia malayi	jmjC domain containing protein	0.0057	0.0029	0.035
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0728	0.3488	0.337
Loa Loa (eye worm)	hypothetical protein	0.0313	0.1349	1
Brugia malayi	thymidylate synthase	0.0212	0.0824	1
Mycobacterium ulcerans	lipase LipD	0.0156	0.0539	0.0368
Schistosoma mansoni	beta-hexosaminidase B	0.0175	0.0635	0.207
Trypanosoma cruzi	hypothetical protein, conserved	0.0156	0.0539	0.2818
Mycobacterium tuberculosis	Conserved protein	0.0156	0.0539	0.0368
Trichomonas vaginalis	D-aminoacylase, putative	0.0156	0.0539	0.0741
Toxoplasma gondii	aspartyl protease ASP1	0.0219	0.0864	0.6801
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0219	0.0864	0.2816
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1407	0.6993	0.5
Echinococcus granulosus	thymidylate synthase	0.0212	0.0824	0.9532
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.076	0.3653	0.3538
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0955	0.4661	0.4564
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0156	0.0539	0.611
Trichomonas vaginalis	esterase, putative	0.0156	0.0539	0.0741
Plasmodium falciparum	plasmepsin I	0.0219	0.0864	0.6801
Chlamydia trachomatis	transglycolase/transpeptidase	0.1407	0.6993	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0156	0.0539	0.0368
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1346	0.668	0.662
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0219	0.0864	0.1579
Mycobacterium tuberculosis	Probable lipase LipE	0.0156	0.0539	0.0368
Schistosoma mansoni	cathepsin D (A01 family)	0.0646	0.3067	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.199	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0212	0.0824	0.0658
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0029	0.0094
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0029	0.0094
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0109	0.0296	0.0114
Loa Loa (eye worm)	beta-lactamase	0.0156	0.0539	0.3994
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0175	0.0635	0.5
Brugia malayi	hypothetical protein	0.012	0.0353	0.428
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0156	0.0539	0.1757
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0212	0.0824	0.1442
Loa Loa (eye worm)	dihydrofolate reductase	0.0086	0.0178	0.1318
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0212	0.0824	0.0658
Schistosoma mansoni	dihydrofolate reductase	0.0086	0.0178	0.058
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0109	0.0296	0.3205
Echinococcus multilocularis	dihydrofolate reductase	0.0086	0.0178	0.1785
Onchocerca volvulus		0.0212	0.0824	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0156	0.0539	0.1757
Trichomonas vaginalis	D-aminoacylase, putative	0.0156	0.0539	0.0741
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0393	0.1763	0.1614
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0393	0.1763	0.3536
Plasmodium falciparum	plasmepsin II	0.0219	0.0864	0.6801
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0156	0.0539	0.6536
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.076	0.3653	0.3538
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0219	0.0864	1
Brugia malayi	beta-lactamase family protein	0.0156	0.0539	0.6536
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0156	0.0539	0.0368
Mycobacterium ulcerans	esterase/lipase LipP	0.0156	0.0539	0.0368
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0728	0.3488	0.337
Mycobacterium tuberculosis	Probable hydrolase	0.0156	0.0539	0.0368
Echinococcus multilocularis	thymidylate synthase	0.0212	0.0824	0.9532
Plasmodium vivax	plasmepsin IV, putative	0.0219	0.0864	0.6801
Trypanosoma brucei	beta lactamase	0.0955	0.4661	1
Brugia malayi	beta-lactamase family protein	0.0156	0.0539	0.6536
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0219	0.0864	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0212	0.0824	0.2688
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0175	0.0635	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0851	0.4124	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0298	0.127	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0156	0.0539	0.0741
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0175	0.0635	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0539	0.3994
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0955	0.4661	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0699	0.3339	0.4639
Mycobacterium tuberculosis	Probable lipase LipD	0.0156	0.0539	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0864	0.6401
Brugia malayi	Dihydrofolate reductase	0.0086	0.0178	0.2157
Schistosoma mansoni	cathepsin D (A01 family)	0.0646	0.3067	1
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.076	0.3653	0.7752
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0109	0.0296	0.0114
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0175	0.0635	0.4706
Trichomonas vaginalis	D-aminoacylase, putative	0.0156	0.0539	0.0741
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0029	0.0214
Onchocerca volvulus		0.0156	0.0539	0.6536
Mycobacterium tuberculosis	Conserved protein	0.0156	0.0539	0.0368
Mycobacterium leprae	conserved hypothetical protein	0.0156	0.0539	0.0805
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0157	0.0544	0.0817
Trichomonas vaginalis	penicillin-binding protein, putative	0.0156	0.0539	0.0741
Mycobacterium ulcerans	lipoprotein LpqF	0.0955	0.4661	0.4564
Brugia malayi	hypothetical protein	0.0101	0.0252	0.3057
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0109	0.0296	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 1.8 ug hr ml-1	Area under curve of the compound was determined after intravenous administration at 3 mg/kg	ChEMBL.	15056011
Cl (ADMET)	= 28 ml mg-1 kg-1	Compound clearance in rats was measured after intravenous administration at 3 mg/kg	ChEMBL.	15056011
Cmax (ADMET)	= 0.3	Cmax of the compound was measured in rats after peroral administration at 3 mg/kg	ChEMBL.	15056011
F (ADMET)	= 13 %	Bioavilability value of compound in rats was determined after peroral administration	ChEMBL.	15056011
T max (ADMET)	= 1 hr	Tmax of the compound was measured in rats after peroral administration at 5 mg/kg	ChEMBL.	15056011
T1/2 (ADMET)	= 0.2 hr	Half life period of compound was determined at a dose of 3 mg/kg by intravenous administration	ChEMBL.	15056011
T1/2 (ADMET)	= 1.1 hr	Half life period of compound was determined after peroral administration	ChEMBL.	15056011

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: CHEMBL71588

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 114370