TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 642.583 | Formula: C31H40Cl2F3N5O2
H donors: 2 H acceptors: 2 LogP: 5.19 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: NCCN[C@H](c1cc(ccc1N1CCN(CC1)C(=O)[C@H](N1CCCC1=O)Cc1ccc(cc1Cl)Cl)C(F)(F)F)CC(C)C
InChi: 1S/C31H40Cl2F3N5O2/c1-20(2)16-26(38-10-9-37)24-18-22(31(34,35)36)6-8-27(24)39-12-14-40(15-13-39)30(43)28(41-11-3-4-29(41)42)17-21-5-7-23(32)19-25(21)33/h5-8,18-20,26,28,38H,3-4,9-17,37H2,1-2H3/t26-,28+/m0/s1
InChiKey: QASNNAVCCMXYPS-XTEPFMGCSA-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	melanocortin 4 receptor	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0102	0.1477	1
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0598	1	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0077	0.1046	0.0019
Schistosoma mansoni	peroxidasin	0.041	0.677	0.6399
Echinococcus granulosus	FACT complex subunit SPT16	0.0077	0.1046	0.0019
Brugia malayi	Animal haem peroxidase family protein	0.041	0.677	0.6399
Brugia malayi	metallopeptidase family M24 containing protein	0.0077	0.1046	0.0019
Onchocerca volvulus	Peroxidasin homolog	0.041	0.677	0.6399
Loa Loa (eye worm)	DNA-binding protein	0.0077	0.1046	0.0019
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0598	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0077	0.1046	0.1046
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0077	0.1046	0.1046
Brugia malayi	Methionine aminopeptidase protein type I	0.0119	0.1762	0.0816
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0077	0.1046	0.0019
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Trypanosoma cruzi	Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative	0.0077	0.1046	0.1046
Trypanosoma cruzi	aminopeptidase P1, putative	0.0077	0.1046	0.1046
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Brugia malayi	Animal haem peroxidase family protein	0.041	0.677	0.6399
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0077	0.1046	0.0019
Plasmodium falciparum	proliferation-associated protein 2g4, putative	0.0077	0.1046	0.1046
Echinococcus granulosus	xaa Pro dipeptidase	0.0077	0.1046	0.0019
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0077	0.1046	0.1046
Toxoplasma gondii	peptidase D, putative	0.0077	0.1046	0.1046
Brugia malayi	hypothetical protein	0.041	0.677	0.6399
Plasmodium vivax	peptidase, putative	0.0077	0.1046	0.1046
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0598	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.041	0.677	0.6399
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0598	1	1
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0077	0.1046	0.1046
Echinococcus granulosus	Proliferation associated protein 2G4	0.0077	0.1046	0.0019
Brugia malayi	metallopeptidase family M24 containing protein	0.0077	0.1046	0.0019
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0102	0.1477	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Leishmania major	methionine aminopeptidase 2, putative	0.0598	1	1
Onchocerca volvulus		0.041	0.677	0.6399
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0598	1	1
Trypanosoma brucei	Metallopeptidase family M24, putative	0.0077	0.1046	0.1046
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0119	0.1762	0.0816
Schistosoma mansoni	peptidase	0.0077	0.1046	0.0019
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Echinococcus granulosus	xaa pro aminopeptidase	0.0077	0.1046	0.0019
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0102	0.1477	0.1477
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Toxoplasma gondii	proliferation-associated protein 2G4, putative	0.0077	0.1046	0.1046
Loa Loa (eye worm)	blistered cuticle protein 3	0.041	0.677	0.6399
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0077	0.1046	0.0019
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Onchocerca volvulus	Peroxidasin homolog	0.041	0.677	0.6399
Echinococcus multilocularis	FACT complex subunit SPT16	0.0077	0.1046	0.0019
Entamoeba histolytica	methionine aminopeptidase, putative	0.0598	1	1
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0598	1	1
Brugia malayi	Animal haem peroxidase family protein	0.041	0.677	0.6399
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0102	0.1477	0.0499
Plasmodium vivax	FACT complex subunit SPT16, putative	0.0077	0.1046	0.1046
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0077	0.1046	0.0019
Onchocerca volvulus		0.041	0.677	0.6399
Treponema pallidum	methionine aminopeptidase (map)	0.0102	0.1477	1
Brugia malayi	Animal haem peroxidase family protein	0.041	0.677	0.6399
Toxoplasma gondii	methionine aminopeptidase	0.0119	0.1762	0.1762
Giardia lamblia	Xaa-Pro dipeptidase	0.0077	0.1046	0.0019
Schistosoma mansoni	peroxidasin	0.041	0.677	0.6399
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0119	0.1762	0.0816
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0119	0.1762	0.0816
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0077	0.1046	0.0019
Plasmodium vivax	methionine aminopeptidase 1c, putative	0.0077	0.1046	0.1046
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0119	0.1762	0.1762
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0119	0.1762	0.1762
Loa Loa (eye worm)	animal heme peroxidase	0.041	0.677	0.6399
Plasmodium vivax	proliferation-associated protein 2g4, putative	0.0077	0.1046	0.1046
Echinococcus granulosus	methionine aminopeptidase type I	0.0077	0.1046	0.0019
Chlamydia trachomatis	methionine aminopeptidase	0.0102	0.1477	1
Plasmodium falciparum	methionine aminopeptidase 1c, putative	0.0077	0.1046	0.1046
Giardia lamblia	Methionine aminopeptidase	0.0598	1	1
Plasmodium falciparum	aminopeptidase P	0.0077	0.1046	0.1046
Leishmania major	transcription factor-like protein	0.0077	0.1046	0.1046
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0077	0.1046	0.0019
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0077	0.1046	0.0019
Trypanosoma brucei	Facilitates chromatin transcription complex subunit spt16	0.0077	0.1046	0.1046
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0077	0.1046	0.0019
Trypanosoma cruzi	aminopeptidase P, putative	0.0077	0.1046	0.1046
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0119	0.1762	0.1762
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0102	0.1477	0.0499
Brugia malayi	Animal haem peroxidase family protein	0.041	0.677	0.6399
Onchocerca volvulus	Dual oxidase homolog	0.041	0.677	0.6399
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0598	1	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0077	0.1046	0.0019
Echinococcus multilocularis	xaa Pro dipeptidase	0.0077	0.1046	0.0019
Echinococcus multilocularis	peroxidasin	0.041	0.677	0.6399
Echinococcus granulosus	xaa Pro dipeptidase	0.0077	0.1046	0.0019
Plasmodium falciparum	methionine aminopeptidase 2	0.0598	1	1
Echinococcus multilocularis	xaa pro aminopeptidase	0.0077	0.1046	0.0019
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0102	0.1477	0.0499
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0598	1	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0102	0.1477	0.1477
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0598	1	1
Toxoplasma gondii	transcriptional elongation factor FACT140	0.0077	0.1046	0.1046
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0102	0.1477	1
Onchocerca volvulus		0.041	0.677	0.6399
Plasmodium falciparum	FACT complex subunit SPT16, putative	0.0077	0.1046	0.1046
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0102	0.1477	1
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0119	0.1762	0.1762
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0102	0.1477	1
Echinococcus granulosus	methionyl aminopeptidase 2	0.0598	1	1
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Onchocerca volvulus	Peroxidase homolog	0.041	0.677	0.6399
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0598	1	1
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0102	0.1477	1
Brugia malayi	Peroxidasin	0.041	0.677	0.6399
Leishmania major	aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0102	0.1477	0.1477
Toxoplasma gondii	methionine aminopeptidase	0.0102	0.1477	0.1477
Echinococcus multilocularis	xaa Pro dipeptidase	0.0077	0.1046	0.0019
Onchocerca volvulus	Dipeptidase C homolog	0.0077	0.1046	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1046	0.0019
Toxoplasma gondii	EGF family domain-containing protein	0.0076	0.103	0.103
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0077	0.1046	0.0019
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0119	0.1762	0.1762
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0077	0.1046	0.1046
Onchocerca volvulus	FACT complex subunit SPT16 homolog	0.0077	0.1046	0.0019
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0077	0.1046	0.1046
Toxoplasma gondii	creatinase domain-containing protein	0.0077	0.1046	0.1046
Onchocerca volvulus		0.0077	0.1046	0.0019
Brugia malayi	Blistered cuticle protein 3	0.041	0.677	0.6399
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0077	0.1046	0.0019
Loa Loa (eye worm)	animal heme peroxidase	0.041	0.677	0.6399
Echinococcus granulosus	peroxidasin	0.041	0.677	0.6399
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0598	1	1
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0119	0.1762	0.1762
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0077	0.1046	0.0019
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0119	0.1762	0.1762
Onchocerca volvulus	Peroxidase homolog	0.041	0.677	0.6399
Loa Loa (eye worm)	hypothetical protein	0.041	0.677	0.6399
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0598	1	1
Giardia lamblia	Xaa-Pro dipeptidase	0.0077	0.1046	0.0019
Trypanosoma brucei	methionine aminopeptidase, putative	0.0119	0.1762	0.1762
Loa Loa (eye worm)	animal heme peroxidase	0.041	0.677	0.6399
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0598	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.041	0.677	0.6399
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1046	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1046	0.0019
Leishmania major	hypothetical protein, conserved	0.0077	0.1046	0.1046
Mycobacterium ulcerans	methionine aminopeptidase	0.0102	0.1477	1
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0598	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 6300 nM	Inhibition of microsomal CYP3A4	ChEMBL.	17822895
IC50 (ADMET)	= 6300 nM	Inhibition of microsomal CYP3A4	ChEMBL.	17822895
Ki (binding)	= 1 nM	Binding affinity at human MC4R	ChEMBL.	17822895
Ki (binding)	= 1 nM	Binding affinity at human MC4R	ChEMBL.	17822895

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: CHEMBL236519

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 443577