TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.972 | Formula: C26H27ClN4O
H donors: 2 H acceptors: 3 LogP: 5.59 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)[C@@H]([C@@H](NC(=O)C(Nc1ccccn1)(C)C)C)Cc1ccc(cc1)Cl
InChi: 1S/C26H27ClN4O/c1-18(30-25(32)26(2,3)31-24-9-4-5-14-29-24)23(16-19-10-12-22(27)13-11-19)21-8-6-7-20(15-21)17-28/h4-15,18,23H,16H2,1-3H3,(H,29,31)(H,30,32)/t18-,23+/m0/s1
InChiKey: LVZGNYLALXQLCQ-FDDCHVKYSA-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	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	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 tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.01	0.3345	0.3029
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.1101	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0804	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1016	0.059
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.1101	0.0678
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0099	0.3274	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1016	0.059
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.1016	1
Onchocerca volvulus		0.0042	0.1016	0.105
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0083	0.2636	0.7644
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0037	0.0804	0.0887
Brugia malayi	hypothetical protein	0.003	0.0539	0.1107
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.1016	0.059
Brugia malayi	hypothetical protein	0.0019	0.0117	0.0241
Brugia malayi	glutathione reductase	0.0044	0.1101	0.2261
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1016	0.1029
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0539	0.1329
Plasmodium falciparum	glutathione reductase	0.0044	0.1101	1
Toxoplasma gondii	thioredoxin reductase	0.0044	0.1101	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.1016	1
Brugia malayi	Thioredoxin reductase	0.0044	0.1101	0.2261
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1016	0.2087
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1016	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0112	0.379	0.3496
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2493	0.5121
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0028	0.0453	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.1016	0.059
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0539	0.1329
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3274	0.6725
Entamoeba histolytica	hypothetical protein	0.0083	0.2636	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Mycobacterium ulcerans	beta-lactamase	0.0042	0.1016	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0079	0.2493	0.5121
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3948	0.811
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.1016	0.059
Mycobacterium ulcerans	hypothetical protein	0.0042	0.1016	1
Brugia malayi	hypothetical protein	0.0139	0.4869	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0037	0.0804	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0099	0.3274	0.6725
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0116	0.3948	0.811
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.1016	0.1687
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0045	0.1124	0.2066
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0028	0.0453	0.5
Plasmodium falciparum	thioredoxin reductase	0.0044	0.1101	1
Schistosoma mansoni	transcription factor LCR-F1	0.0083	0.2636	0.4715
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0539	0.1329
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0083	0.2636	0.7644
Entamoeba histolytica	hypothetical protein	0.0083	0.2636	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.01	0.3345	0.3029
Brugia malayi	intermediate filament protein	0.0031	0.0564	0.1159
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1016	0.1029
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1016	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0804	0.1652
Mycobacterium tuberculosis	Probable reductase	0.01	0.3345	0.3029
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.1016	0.059
Plasmodium vivax	glutathione reductase, putative	0.0044	0.1101	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0539	0.1329
Echinococcus granulosus	thioredoxin glutathione reductase	0.0045	0.1124	0.2066
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0037	0.0804	0.1652
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0028	0.0453	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.1101	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0037	0.0804	0.0887
Brugia malayi	beta-lactamase	0.0042	0.1016	0.2087
Onchocerca volvulus		0.0042	0.1016	0.105
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0116	0.3948	0.811
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1016	0.8696
Entamoeba histolytica	hypothetical protein	0.0083	0.2636	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.1016	0.1668
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1016	0.059
Brugia malayi	hypothetical protein	0.0083	0.2636	0.5414
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0564	0.1159
Loa Loa (eye worm)	glutathione reductase	0.0044	0.1101	0.2261
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0564	0.1159
Leishmania major	trypanothione reductase	0.0044	0.1101	1
Onchocerca volvulus		0.0042	0.1016	0.105
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0112	0.379	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0804	0.0547
Onchocerca volvulus	Huntingtin homolog	0.0139	0.4869	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.01	0.3345	0.3029
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.1016	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0112	0.379	0.3496
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0539	0.1329
Trypanosoma brucei	trypanothione reductase	0.0044	0.1101	1
Leishmania major	hypothetical protein, conserved	0.0042	0.1016	0.8696
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1016	0.2087
Schistosoma mansoni	hypothetical protein	0.0037	0.0804	0.0547
Brugia malayi	beta-lactamase family protein	0.0042	0.1016	0.2087
Entamoeba histolytica	hypothetical protein	0.0083	0.2636	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1016	0.2087
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0037	0.0804	0.1652
Schistosoma mansoni	hypothetical protein	0.0037	0.0804	0.0547
Trichomonas vaginalis	esterase, putative	0.0042	0.1016	0.5
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.01	0.3345	0.8664
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1016	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1016	0.8496
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1016	0.1668
Echinococcus granulosus	L aminoadipate semialdehyde	0.0099	0.3274	1
Echinococcus multilocularis	GPCR, family 2	0.0037	0.0804	0.0887
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1016	0.8696
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0099	0.3274	0.6167
Echinococcus granulosus	GPCR family 2	0.0037	0.0804	0.0887
Mycobacterium leprae	Probable lipase LipE	0.0042	0.1016	0.1687
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1016	0.5
Onchocerca volvulus	Huntingtin homolog	0.0139	0.4869	1
Onchocerca volvulus		0.0099	0.3274	0.6296
Schistosoma mansoni	hypothetical protein	0.0083	0.2636	0.4715
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.1101	0.2261
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0112	0.379	0.3496
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0037	0.0804	0.0887
Loa Loa (eye worm)	beta-lactamase	0.0042	0.1016	0.2087
Brugia malayi	Latrophilin receptor protein 2	0.0037	0.0804	0.1652
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.01	0.3345	0.3029
Loa Loa (eye worm)	hypothetical protein	0.003	0.0542	0.1113
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1016	0.8496
Leishmania major	hypothetical protein, conserved	0.003	0.0539	0.1329
Brugia malayi	beta-lactamase family protein	0.0042	0.1016	0.2087
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.1016	0.059
Toxoplasma gondii	ABC1 family protein	0.0042	0.1016	0.8696
Schistosoma mansoni	hypothetical protein	0.0079	0.2493	0.439
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0116	0.3948	0.811
Mycobacterium tuberculosis	Probable dehydrogenase	0.01	0.3345	0.3029
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1016	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0564	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4869	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.1016	0.059
Loa Loa (eye worm)	hypothetical protein	0.003	0.0539	0.1107
Loa Loa (eye worm)	hypothetical protein	0.0139	0.4869	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.1016	0.059
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0564	0.1159

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 49 nM	Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells	ChEMBL.	19632830
IC50 (binding)	= 1830 nM	Displacement of [3H]CP-55940 from recombinant human CB2 receptor expressed in CHO cell	ChEMBL.	19632830

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: CHEMBL568094

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 1067105