TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 592.575 | Formula: C30H40Cl2FN5O2
H donors: 2 H acceptors: 2 LogP: 4.41 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: NCCN[C@H](c1cc(F)ccc1N1CCN(CC1)C(=O)[C@H](N1CCCC1=O)Cc1ccc(cc1Cl)Cl)CC(C)C
InChi: 1S/C30H40Cl2FN5O2/c1-20(2)16-26(35-10-9-34)24-19-23(33)7-8-27(24)36-12-14-37(15-13-36)30(40)28(38-11-3-4-29(38)39)17-21-5-6-22(31)18-25(21)32/h5-8,18-20,26,28,35H,3-4,9-17,34H2,1-2H3/t26-,28+/m0/s1
InChiKey: PZLVUHVHOCIJNX-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	melanocortin 4 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Cytochrome P450 family protein	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
Trypanosoma brucei	cytochrome P450, putative	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
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	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 major	cytochrome p450-like protein	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	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
Candida albicans	cytochrome P450 56	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
Leishmania braziliensis	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
Trypanosoma congolense	cytochrome P450, putative	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
Loa Loa (eye worm)	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
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Plasmodium falciparum	proliferation-associated protein 2g4, putative	0.0264	0.1196	0.118
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.2097	1	1
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0264	0.1196	0.1196
Plasmodium vivax	peptidase, putative	0.0264	0.1196	0.118
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0311	0.1421	0.1421
Leishmania major	methionine aminopeptidase 2, putative	0.2097	1	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Leishmania major	transcription factor-like protein	0.0264	0.1196	0.1196
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0292	0.1332	0.0154
Toxoplasma gondii	proliferation-associated protein 2G4, putative	0.0264	0.1196	0.118
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0292	0.1332	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.2097	1	1
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0292	0.1332	0.1316
Brugia malayi	metallopeptidase family M24 containing protein	0.0264	0.1196	0.1196
Loa Loa (eye worm)	initiation factor 2-associated protein	0.2097	1	1
Plasmodium vivax	methionine aminopeptidase 2, putative	0.2097	1	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0264	0.1196	0.1196
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0311	0.1421	0.1421
Trypanosoma brucei	Facilitates chromatin transcription complex subunit spt16	0.0264	0.1196	0.1196
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0292	0.1332	1
Chlamydia trachomatis	methionine aminopeptidase	0.0292	0.1332	1
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Entamoeba histolytica	methionine aminopeptidase, putative	0.2097	1	1
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.2097	1	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Leishmania major	hypothetical protein, conserved	0.0264	0.1196	0.1196
Echinococcus multilocularis	methionyl aminopeptidase 2	0.2097	1	1
Trypanosoma cruzi	aminopeptidase P1, putative	0.0264	0.1196	0.1196
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0264	0.1196	0.1196
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0292	0.1332	1
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0264	0.1196	0.1196
Brugia malayi	metallopeptidase family M24 containing protein	0.0264	0.1196	0.1196
Toxoplasma gondii	methionine aminopeptidase	0.0311	0.1421	0.1405
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0292	0.1332	0.1316
Plasmodium vivax	methionine aminopeptidase 1c, putative	0.0264	0.1196	0.118
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0292	0.1332	0.0154
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.2097	1	1
Brugia malayi	Methionine aminopeptidase protein type I	0.0311	0.1421	0.1421
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.2097	1	1
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0311	0.1421	0.1421
Mycobacterium ulcerans	methionine aminopeptidase	0.0292	0.1332	1
Plasmodium falciparum	aminopeptidase P	0.0264	0.1196	0.118
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2097	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2097	1	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.1196	0.1196
Plasmodium falciparum	methionine aminopeptidase 1c, putative	0.0264	0.1196	0.118
Mycobacterium ulcerans	cytoplasmic peptidase PepQ	0.0264	0.1196	0.8983
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0292	0.1332	1
Echinococcus granulosus	methionyl aminopeptidase 2	0.2097	1	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0311	0.1421	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0264	0.1196	0.1196
Toxoplasma gondii	peptidase D, putative	0.0264	0.1196	0.118
Plasmodium falciparum	methionine aminopeptidase 2	0.2097	1	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.1196	0.1196
Mycobacterium ulcerans	dipeptidase	0.0264	0.1196	0.8983
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Toxoplasma gondii	methionine aminopeptidase	0.0292	0.1332	0.1316
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0264	0.1196	0.1196
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0311	0.1421	0.1405
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0264	0.1196	0.1196
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0311	0.1421	0.0256
Treponema pallidum	methionine aminopeptidase (map)	0.0292	0.1332	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0264	0.1196	0.1196
Trypanosoma cruzi	Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative	0.0264	0.1196	0.1196
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.2097	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2097	1	1
Toxoplasma gondii	creatinase domain-containing protein	0.0264	0.1196	0.118
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0264	0.1196	0.1196
Trypanosoma brucei	hypothetical protein, conserved	0.0019	0.0018	0.0018
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0311	0.1421	0.1405
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0311	0.1421	0.1421
Plasmodium vivax	FACT complex subunit SPT16, putative	0.0264	0.1196	0.118
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0311	0.1421	0.1421
Mycobacterium ulcerans	aminopeptidase	0.0264	0.1196	0.8983
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0292	0.1332	1
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0292	0.1332	0.1316
Trypanosoma cruzi	aminopeptidase P, putative	0.0264	0.1196	0.1196
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0018	0.0018
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0018	0.0018
Loa Loa (eye worm)	DNA-binding protein	0.0264	0.1196	0.1196
Plasmodium falciparum	FACT complex subunit SPT16, putative	0.0264	0.1196	0.118
Mycobacterium ulcerans	dipeptidase PepE	0.0264	0.1196	0.8983
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0292	0.1332	0.0154
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0311	0.1421	0.1421
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Giardia lamblia	Methionine aminopeptidase	0.2097	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2097	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.2097	1	1
Toxoplasma gondii	transcriptional elongation factor FACT140	0.0264	0.1196	0.118
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Leishmania major	aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24	0.0264	0.1196	0.1196
Trypanosoma brucei	Metallopeptidase family M24, putative	0.0264	0.1196	0.1196
Plasmodium vivax	proliferation-associated protein 2g4, putative	0.0264	0.1196	0.118
Trypanosoma brucei	methionine aminopeptidase, putative	0.0311	0.1421	0.1421
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0292	0.1332	1
Leishmania major	hypothetical protein, conserved	0.0019	0.0018	0.0018

Activities

Activity type	Activity value	Assay description	Source	Reference
BPR (ADMET)	= 0.23	Ratio of drug level in brain to plasma in mouse at 5 mg/kg, iv after 4 hrs	ChEMBL.	17822895
IC50 (ADMET)	= 8900 nM	Inhibition of microsomal CYP3A4	ChEMBL.	17822895
IC50 (ADMET)	= 8900 nM	Inhibition of microsomal CYP3A4	ChEMBL.	17822895
Ki (binding)	= 60 nM	Binding affinity at human MC4R	ChEMBL.	17822895
Ki (binding)	= 60 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: CHEMBL237364

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 443576