TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.895 | Formula: C22H24ClF2N3O
H donors: 0 H acceptors: 1 LogP: 3.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1cc(F)c(cc1F)Cl)cccc2
InChi: 1S/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/t15-/m1/s1
InChiKey: KNONQRYHXGQZPG-OAHLLOKOSA-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	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	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
Echinococcus granulosus	Zinc finger RanBP2 type	0.0167	0.2418	0.2384
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0014	0.0045	0.0063
Onchocerca volvulus		0.047	0.7114	1
Leishmania major	hypothetical protein, conserved	0.0167	0.2418	1
Schistosoma mansoni	voltage-gated potassium channel	0.0014	0.0045	0.0063
Echinococcus multilocularis	ring and YY1 binding protein	0.0167	0.2418	0.2384
Schistosoma mansoni	voltage-gated potassium channel	0.0078	0.1038	0.1459
Schistosoma mansoni	hypothetical protein	0.047	0.7114	1
Echinococcus multilocularis	tumor protein p63	0.0657	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0021	0.0147	0.0206
Echinococcus granulosus	voltage gated potassium channel	0.0021	0.0147	0.0102
Schistosoma mansoni	voltage-gated potassium channel	0.0021	0.0147	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2418	0.339
Echinococcus multilocularis	SWI:SNF matrix associated	0.047	0.7114	0.7101
Schistosoma mansoni	hypothetical protein	0.047	0.7114	1
Brugia malayi	YY1-associated factor 2	0.0167	0.2418	0.339
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0863	0.1157
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.047	0.7114	0.7101
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0014	0.0045	0.0063
Schistosoma mansoni	fusion	0.0167	0.2418	0.3399
Brugia malayi	brahma associated protein 60 kDa	0.047	0.7114	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.047	0.7114	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2418	0.339
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0014	0.0045	0.0049
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0014	0.0045	0.0063
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0067	0.0863	0.1157
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.047	0.7114	0.7101
Echinococcus granulosus	zinc finger protein Ran binding	0.0167	0.2418	0.2384
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0014	0.0045	0.0063
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0014	0.0045	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2418	0.339
Onchocerca volvulus		0.0167	0.2418	0.1903
Trypanosoma cruzi	hypothetical protein, conserved	0.0167	0.2418	1
Schistosoma mansoni	RNA binding protein	0.0167	0.2418	0.3399
Schistosoma mansoni	TRABID protein (C64 family)	0.0167	0.2418	0.3399
Trypanosoma cruzi	hypothetical protein, conserved	0.0167	0.2418	1
Echinococcus multilocularis	voltage gated potassium channel	0.0021	0.0147	0.0102
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0167	0.2418	0.2384
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0167	0.2418	0.1903
Onchocerca volvulus		0.0167	0.2418	0.1903
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0072	0.0936	0.1304
Leishmania major	hypothetical protein, conserved	0.0167	0.2418	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0167	0.2418	0.2384
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0167	0.2418	0.2384
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0167	0.2418	0.339
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1314	0.1836
Onchocerca volvulus		0.0167	0.2418	0.1903
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0167	0.2418	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0789	0.1097
Echinococcus multilocularis	SWI:SNF matrix associated	0.047	0.7114	0.7101
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0167	0.2418	1
Loa Loa (eye worm)	brahma associated protein	0.047	0.7114	1
Trichomonas vaginalis	conserved hypothetical protein	0.047	0.7114	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0021	0.0147	0.0102
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.047	0.7114	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0021	0.0147	0.0102
Echinococcus multilocularis	SWI:SNF matrix associated	0.047	0.7114	0.7101
Brugia malayi	SWIB/MDM2 domain containing protein	0.047	0.7114	1
Leishmania major	hypothetical protein, conserved	0.0167	0.2418	1
Leishmania major	hypothetical protein, conserved	0.0167	0.2418	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0167	0.2418	0.2384
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0012	0.001	0.5
Brugia malayi	brahma associated protein 60 kDa	0.047	0.7114	1
Onchocerca volvulus		0.0167	0.2418	0.1903
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0147	0.0193
Schistosoma mansoni	zinc finger protein	0.0167	0.2418	0.3399
Trypanosoma brucei	hypothetical protein, conserved	0.0167	0.2418	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0045	0.0049
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.047	0.7114	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0167	0.2418	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0014	0.0045	0.0063
Chlamydia trachomatis	DNA topoisomerase I	0.047	0.7114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2418	0.339
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0167	0.2418	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0167	0.2418	0.339
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0167	0.2418	0.339
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0072	0.0936	0.1304
Schistosoma mansoni	brg-1 associated factor	0.047	0.7114	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0167	0.2418	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0021	0.0147	0.0193
Trypanosoma cruzi	hypothetical protein, conserved	0.0167	0.2418	1
Schistosoma mansoni	cellular tumor antigen P53	0.0096	0.1314	0.1847
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0167	0.2418	1
Trypanosoma brucei	hypothetical protein, conserved	0.0167	0.2418	1
Echinococcus granulosus	SWI:SNF matrix associated	0.047	0.7114	0.7101
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.047	0.7114	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.047	0.7114	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0167	0.2418	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0072	0.0936	0.0895
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0014	0.0045	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2418	0.339
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.047	0.7114	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0167	0.2418	0.2384
Trypanosoma cruzi	WLM domain containing protein, putative	0.0167	0.2418	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0167	0.2418	0.339
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0167	0.2418	1
Plasmodium vivax	hypothetical protein, conserved	0.047	0.7114	0.5
Schistosoma mansoni	hypothetical protein	0.047	0.7114	1
Leishmania major	hypothetical protein, conserved	0.0167	0.2418	1
Chlamydia trachomatis	SWIB complex protein	0.047	0.7114	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0072	0.0936	0.0895
Schistosoma mansoni	voltage-gated potassium channel	0.0078	0.1038	0.1459
Schistosoma mansoni	hypothetical protein	0.0167	0.2418	0.3399

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6 nM	Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 2583 nM	Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 6 uM	Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	= 2583 uM	Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand	ChEMBL.	12372513
Ki (binding)	> 10000 uM	Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand	ChEMBL.	12372513
Ki (binding)	> 10000 uM	Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand	ChEMBL.	12372513

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: CHEMBL104323

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 173005