TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.907 | Formula: C23H24ClN3O4
H donors: 4 H acceptors: 4 LogP: 3.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)O
InChi: 1S/C23H24ClN3O4/c24-16-3-6-19-15(12-16)13-20(25-19)22(30)26-21(11-14-1-4-17(28)5-2-14)23(31)27-9-7-18(29)8-10-27/h1-6,12-13,18,21,25,28-29H,7-11H2,(H,26,30)/t21-/m0/s1
InChiKey: ADFNBTIKKFYADI-NRFANRHFSA-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	cytochrome P450, family 51, subfamily A, polypeptide 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	lanosterol 14-alpha-demethylase,cytochrome P450 51A1, putative	Get druggable targets OG5_129288	All targets in OG5_129288
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Leishmania donovani	Lanosterol 14-alpha demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Leishmania major	lanosterol 14-alpha-demethylase, putative	Get druggable targets OG5_129288	All targets in OG5_129288
Leishmania mexicana	lanosterol 14-alpha-demethylase, putative	Get druggable targets OG5_129288	All targets in OG5_129288
Candida albicans	cytochrome P450 lanosterol 14-alpha -demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Leishmania infantum	lanosterol 14-alpha-demethylase, putative	Get druggable targets OG5_129288	All targets in OG5_129288
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	Get druggable targets OG5_129288	All targets in OG5_129288
Leishmania braziliensis	lanosterol 14-alpha-demethylase, putative	Get druggable targets OG5_129288	All targets in OG5_129288
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	Get druggable targets OG5_129288	All targets in OG5_129288
Candida albicans	cytochrome P450 lanosterol 14-alpha -demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Trypanosoma congolense	Lanosterol 14-alpha demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Trypanosoma brucei	Lanosterol 14-alpha demethylase	Get druggable targets OG5_129288	All targets in OG5_129288
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	Get druggable targets OG5_129288	All targets in OG5_129288

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
Onchocerca volvulus		0.0124	0.661	1
Trypanosoma cruzi	Carboxypeptidase-like protein	0.003	0.1138	0.0555
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0618	0.0383
Brugia malayi	LD47325p	0.0027	0.098	0.3623
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Brugia malayi	Carboxypeptidase A2 precursor	0.003	0.1138	0.4208
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Schistosoma mansoni	peptidase	0.003	0.1138	0.1722
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0124	0.661	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0618	0.0934
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1138	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0183	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0618	0.1264
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1138	0.0555
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2268	0.3431
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2268	0.3431
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2268	0.3431
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1138	0.0916
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.003	0.1138	0.1722
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0618	0.0934
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0618	0.2284
Onchocerca volvulus	Carboxypeptidase D homolog	0.0057	0.2704	0.4091
Echinococcus multilocularis		0.003	0.1138	0.1722
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.2268	0.8386
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Trypanosoma brucei	Carboxypeptidase-like protein	0.003	0.1138	0.0916
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0124	0.661	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.003	0.1138	0.0555
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1138	0.0555
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Loa Loa (eye worm)	hypothetical protein	0.0027	0.098	0.2005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0618	0.0934
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.003	0.1138	0.1722
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0618	0.0934
Toxoplasma gondii	zinc carboxypeptidase, putative	0.003	0.1138	0.5
Onchocerca volvulus		0.0124	0.661	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Schistosoma mansoni	hypothetical protein	0.003	0.1138	0.1722
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.003	0.1138	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0618	0.0383
Onchocerca volvulus	Cytosolic carboxypeptidase 1 homolog	0.003	0.1138	0.1722
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0618	0.0934
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1138	0.0916
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0618	0.0934
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1138	0.0555
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0618	0.0383
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0618	0.0934
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2268	0.3431
Trichomonas vaginalis	carboxypeptidase regulatory region-containing protein, putative	0.0027	0.098	0.6957
Loa Loa (eye worm)	hypothetical protein	0.0095	0.4886	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0124	0.661	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2704	0.5535
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0618	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0618	0.1264
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Brugia malayi	Zinc carboxypeptidase family protein	0.0057	0.2704	1
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.003	0.1138	0.1722
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0183	1	1
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0183	1	1
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0124	0.661	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Trypanosoma brucei	unspecified product	0.0021	0.0618	0.0383
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.003	0.1138	0.1722
Onchocerca volvulus		0.003	0.1138	0.1722
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.003	0.1138	0.0555
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1138	1
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.003	0.1138	0.1722
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2268	0.3431
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0183	1	1
Schistosoma mansoni	peptidase	0.003	0.1138	0.1722
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.003	0.1138	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1138	0.2329
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0183	1	1
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.003	0.1138	0.1722
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0618	0.0383
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.2268	0.4641
Onchocerca volvulus		0.0124	0.661	1
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.003	0.1138	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Brugia malayi	Zinc carboxypeptidase family protein	0.0057	0.2704	1
Toxoplasma gondii	flagellar/basal body protein	0.003	0.1138	0.5
Onchocerca volvulus		0.003	0.1138	0.1722
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2268	0.3431
Schistosoma mansoni	protease m14 carboxypeptidase	0.003	0.1138	0.1722
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.003	0.1138	0.0555
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.003	0.1138	0.1722
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.003	0.1138	0.0555
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Schistosoma mansoni	peptidase	0.003	0.1138	0.1722
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.003	0.1138	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0618	0.0383
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1138	0.2329
Loa Loa (eye worm)	hypothetical protein	0.003	0.1138	0.2329
Brugia malayi	Zinc carboxypeptidase family protein	0.003	0.1138	0.4208
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0618	0.2284
Onchocerca volvulus		0.0124	0.661	1
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0618	0.0934
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2268	0.3431
Echinococcus granulosus	dna polymerase eta	0.0021	0.0618	0.0934
Loa Loa (eye worm)	zinc carboxypeptidase	0.003	0.1138	0.2329
Loa Loa (eye worm)	zinc carboxypeptidase	0.0057	0.2704	0.5535
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.003	0.1138	0.1722
Plasmodium vivax	hypothetical protein, conserved	0.003	0.1138	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 uM	Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay	ChEMBL.	17194716
IC50 (binding)	= 2.5 uM	Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay	ChEMBL.	17194716

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 513408