TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.975 | Formula: C22H32ClN5O2
H donors: 1 H acceptors: 3 LogP: 3.75 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(C)nc(nc1C(=O)NCCN1CCN(CC1)c1cccc(c1C)C)C.Cl
InChi: 1S/C22H31N5O2.ClH/c1-15-7-6-8-19(16(15)2)27-13-11-26(12-14-27)10-9-23-22(28)20-21(29-5)17(3)24-18(4)25-20;/h6-8H,9-14H2,1-5H3,(H,23,28);1H
InChiKey: UNSFBRHQHPUNOY-UHFFFAOYSA-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	5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0186	0.2179	0.6248
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	0.5
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0072	0.0628	0.0788
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0096	0.0946	0.1618
Brugia malayi	Muscleblind-like protein	0.0146	0.1638	0.1237
Brugia malayi	hypothetical protein	0.012	0.1279	0.0794
Brugia malayi	Latrophilin receptor protein 2	0.0086	0.0815	0.0221
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.0686	0.094
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0072	0.0628	0.1086
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0254	0.31	0.7233
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0272	0.3355	0.3618
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0686	0.7258
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1638	0.1584
Brugia malayi	Probable ClpP-like protease	0.0077	0.0686	0.0062
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0072	0.0628	0.0788
Onchocerca volvulus	Huntingtin homolog	0.012	0.1279	0.1008
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.0686	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.0325	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0667	0.8742	1
Onchocerca volvulus		0.0096	0.0945	0.0664
Trichomonas vaginalis	set domain proteins, putative	0.0759	1	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.0325	0.5
Echinococcus granulosus	tumor protein p63	0.0331	0.4161	1
Onchocerca volvulus		0.0073	0.0636	0.0345
Echinococcus multilocularis	serotonin transporter	0.0073	0.0636	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0815	0.0609
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.0636	0.1112
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0168	0.1934	0.4192
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.0636	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0186	0.2179	0.2225
Brugia malayi	latrophilin 2 splice variant baaae	0.0186	0.2179	0.1904
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0096	0.0945	1
Brugia malayi	Bromodomain containing protein	0.0319	0.3986	0.4133
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0686	0.7258
Loa Loa (eye worm)	hypothetical protein	0.012	0.1279	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0686	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0163	0.1863	0.1851
Loa Loa (eye worm)	PHD-finger family protein	0.0088	0.0835	0.0633
Echinococcus granulosus	GPCR family 2	0.0086	0.0815	0.1276
Brugia malayi	Pre-SET motif family protein	0.0667	0.8742	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0636	0.0396
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0168	0.1934	0.543
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	1
Schistosoma mansoni	hypothetical protein	0.0065	0.0526	0.0748
Schistosoma mansoni	hypothetical protein	0.0203	0.2411	0.7018
Echinococcus granulosus	muscleblind protein	0.0146	0.1638	0.3423
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0168	0.1934	0.543
Echinococcus granulosus	histone lysine methyltransferase setb	0.0168	0.1934	0.4192
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0272	0.3355	0.3354
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.0636	0.9266
Onchocerca volvulus	Huntingtin homolog	0.012	0.1279	0.1008
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0096	0.0946	0.2145
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.0686	0.128
Schistosoma mansoni	hypothetical protein	0.0203	0.2411	0.7018
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.0636	0.0396
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0096	0.0945	0.2142
Schistosoma mansoni	hypothetical protein	0.0086	0.0815	0.1709
Echinococcus multilocularis	GPCR, family 2	0.0086	0.0815	0.1276
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1237	0.1109
Echinococcus multilocularis	geminin	0.0203	0.2411	0.5437
Loa Loa (eye worm)	hypothetical protein	0.0272	0.3355	0.3618
Plasmodium vivax	SET domain protein, putative	0.0096	0.0945	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0086	0.0815	0.1276
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1237	0.1109
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0096	0.0945	0.1616
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0086	0.0815	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0636	0.0396
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0153	0.1722	0.3641
Echinococcus multilocularis	muscleblind protein	0.0146	0.1638	0.3423
Loa Loa (eye worm)	bromodomain containing protein	0.0075	0.0663	0.0429
Schistosoma mansoni	zinc finger protein	0.0065	0.0526	0.0748
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0272	0.3355	0.3354
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0086	0.0815	0.1276
Schistosoma mansoni	hypothetical protein	0.0086	0.0815	0.1709
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0153	0.1722	0.3641
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2111	0.2144
Trypanosoma cruzi	ISWI complex protein	0.0065	0.0526	0.5
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.0686	0.094
Echinococcus multilocularis	zinc finger protein	0.0083	0.0774	0.117
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.1638	0.3423
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0072	0.0628	0.1086
Schistosoma mansoni	hypothetical protein	0.0086	0.0815	0.1709
Loa Loa (eye worm)	hypothetical protein	0.03	0.3738	0.4072
Echinococcus granulosus	zinc finger protein	0.0083	0.0774	0.117
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0092	0.0897	0.149
Echinococcus granulosus	geminin	0.0203	0.2411	0.5437
Brugia malayi	Serotonin receptor	0.0561	0.7299	0.8219
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0086	0.0815	0.1276
Schistosoma mansoni	hypothetical protein	0.0086	0.0815	0.1709
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.0636	0.1112
Brugia malayi	Bromodomain containing protein	0.0163	0.1859	0.1509
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0254	0.31	0.7233
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1638	0.1584
Schistosoma mansoni	hypothetical protein	0.0088	0.0835	0.1777
Schistosoma mansoni	zinc finger protein	0.0083	0.0774	0.1573
Trypanosoma brucei	ISWI complex protein	0.0065	0.0526	0.5
Brugia malayi	Pre-SET motif family protein	0.0096	0.0945	0.0382
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.005	0.0325	0.4744
Brugia malayi	MH2 domain containing protein	0.0117	0.1237	0.0742
Echinococcus granulosus	fetal alzheimer antigen falz	0.0096	0.0946	0.1618
Trypanosoma cruzi	ISWI complex protein	0.0065	0.0526	0.5
Echinococcus granulosus	serotonin transporter	0.0073	0.0636	0.0809
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0086	0.0815	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0636	0.0396
Schistosoma mansoni	bromodomain containing protein	0.0269	0.3307	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2001	0.2013
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0096	0.0945	0.2142
Leishmania major	hypothetical protein, conserved	0.0065	0.0526	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.0686	0.7258
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1934	0.1934
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.0636	0.0396
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0086	0.0815	0.0221
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	0.5
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0686	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.1279	0.1158
Brugia malayi	PHD-finger family protein	0.0106	0.1083	0.0552
Echinococcus multilocularis	tumor protein p63	0.0331	0.4161	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Toxicity in mouse assessed as induction of hypoactivity measured for 30 mins at 25 mg/kg, ip measured by spontaneous locomotor activity assay	ChEMBL.	20933409
Activity (ADMET)		Toxicity in mouse assessed as induction of hyperactivity measured for 30 mins at 25 mg/kg, ip measured by spontaneous locomotor activity assay	ChEMBL.	20933409
IC50 (binding)	= 842 nM	Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO-K1 cells	ChEMBL.	20933409
IC50 (binding)	= 1266 nM	Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells	ChEMBL.	20933409
IC50 (binding)	= 2096 nM	Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells	ChEMBL.	20933409

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: CHEMBL1272041

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 1246612