TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.021 | Formula: C28H28ClN7O2
H donors: 1 H acceptors: 6 LogP: 4.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nc(c2n1[C@@H](CC[C@@H]2N1C(=O)CCC1=O)c1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl
InChi: 1S/C28H28ClN7O2/c1-2-3-8-23-30-27(29)26-22(36-24(37)15-16-25(36)38)14-13-21(35(23)26)18-11-9-17(10-12-18)19-6-4-5-7-20(19)28-31-33-34-32-28/h4-7,9-12,21-22H,2-3,8,13-16H2,1H3,(H,31,32,33,34)/t21-,22-/m0/s1
InChiKey: JRCVIBWLJIQPOI-VXKWHMMOSA-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
Rattus norvegicus	Type-1B angiotensin II receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	346 aa	18.2 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	309 aa	18.8 %
Brugia malayi	putative neuropeptide receptor NPR1	Type-1B angiotensin II receptor	359 aa	295 aa	27.1 %
Loa Loa (eye worm)	neuropeptide F receptor	Type-1B angiotensin II receptor	359 aa	344 aa	23.5 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	350 aa	24.0 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	329 aa	24.0 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Type-1B angiotensin II receptor	359 aa	343 aa	23.0 %
Echinococcus granulosus	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.6 %
Echinococcus multilocularis	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	26.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	323 aa	25.7 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	366 aa	19.7 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	386 aa	24.4 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	365 aa	20.0 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Type-1B angiotensin II receptor	359 aa	307 aa	22.1 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	355 aa	23.9 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	292 aa	24.7 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Type-1B angiotensin II receptor	359 aa	354 aa	20.6 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	307 aa	24.1 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Type-1B angiotensin II receptor	359 aa	350 aa	23.1 %
Brugia malayi	ORL1-like opioid receptor	Type-1B angiotensin II receptor	359 aa	314 aa	20.4 %
Schistosoma mansoni	opsin-like receptor	Type-1B angiotensin II receptor	359 aa	299 aa	25.8 %
Echinococcus granulosus	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	27.2 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	314 aa	25.2 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.7 %
Brugia malayi	GnHR receptor homolog	Type-1B angiotensin II receptor	359 aa	357 aa	20.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.4 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	305 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	308 aa	27.6 %
Echinococcus granulosus	tm gpcr rhodopsin	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	325 aa	20.9 %
Echinococcus multilocularis	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0214	0.646	0.8287
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0113	0.2496	0.2559
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0554	0.0537
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0126	0.2992	0.3067
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0214	0.646	0.762
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.2074	0.2447
Brugia malayi	hypothetical protein	0.0252	0.7938	0.9363
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0113	0.2496	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0248	0.7795	0.9195
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0468	0.0552
Schistosoma mansoni	vesicular acetylcholine transporter	0.0214	0.646	0.6454
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0451
Onchocerca volvulus		0.0051	0.0039	0.0028
Echinococcus multilocularis	polycomb protein SCMH1	0.005	0.0017	0.0022
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0057	0.0289	0.0371
Brugia malayi	mbt repeat family protein	0.005	0.0017	0.002
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0451
Mycobacterium ulcerans	glutaminase	0.0266	0.8478	0.8613
Mycobacterium tuberculosis	Probable oxidoreductase	0.0298	0.9754	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.327	0.3857
Loa Loa (eye worm)	MBCTL1	0.0057	0.0289	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0252	0.7938	0.9363
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.2074	0.2447
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0113	0.2496	0.2559
Echinococcus granulosus	survival motor neuron protein 1	0.0248	0.7795	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0057	0.0289	0.0371
Brugia malayi	TAR-binding protein	0.0062	0.0468	0.0552
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0126	0.2992	1
Schistosoma mansoni	glutaminase	0.0266	0.8478	0.8475
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0451
Plasmodium falciparum	thioredoxin reductase	0.005	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.0801	0.0945
Echinococcus multilocularis	survival motor neuron protein 1	0.0248	0.7795	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0133	0.327	0.4194
Trichomonas vaginalis	glutaminase, putative	0.0266	0.8478	0.5
Plasmodium falciparum	glutathione reductase	0.005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0017	0.002
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0057	0.0289	0.0273
Echinococcus multilocularis	serotonin receptor	0.0133	0.327	0.4194
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0214	0.646	0.8135
Loa Loa (eye worm)	glutaminase	0.0266	0.8478	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0197	0.5797	0.7436
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0039	0.0022
Trypanosoma brucei	trypanothione reductase	0.005	0	0.5
Mycobacterium ulcerans	short chain dehydrogenase	0.0298	0.9754	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0289	0.0341
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0039	0.0046
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0468	0.0552
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.0554	0.071
Mycobacterium tuberculosis	Probable oxidoreductase	0.0126	0.2992	0.3067
Plasmodium vivax	thioredoxin reductase, putative	0.005	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.2074	0.2447
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0468	0.06
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0057	0.0289	0.0341
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0126	0.2992	0.3067
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.0554	0.0568
Brugia malayi	mbt repeat family protein	0.005	0.0017	0.002
Loa Loa (eye worm)	hypothetical protein	0.0252	0.7938	0.9363
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.0554	0.071
Schistosoma mansoni	hypothetical protein	0.0051	0.0039	0.0022
Echinococcus granulosus	SAM and MBT domain containing protein	0.005	0.0017	0.0022
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.0554	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0133	0.327	0.3258
Loa Loa (eye worm)	hypothetical protein	0.007	0.0801	0.0945
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.0554	1
Brugia malayi	glutaminase DH11.1	0.0266	0.8478	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0554	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0133	0.327	0.3857
Echinococcus granulosus	histone acetyltransferase MYST2	0.0057	0.0289	0.0371
Echinococcus multilocularis	serotonin receptor	0.0133	0.327	0.4194
Echinococcus granulosus	polycomb protein SCMH1	0.005	0.0017	0.0022
Onchocerca volvulus	Huntingtin homolog	0.0252	0.7938	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0451
Onchocerca volvulus	Huntingtin homolog	0.0252	0.7938	1
Echinococcus granulosus	vesicular acetylcholine transporter	0.0214	0.646	0.8287
Trypanosoma cruzi	trypanothione reductase, putative	0.005	0	0.5
Schistosoma mansoni	hypothetical protein	0.007	0.0801	0.0786
Brugia malayi	hypothetical protein	0.0248	0.7795	0.9195
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0238	0.7407	0.8737
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0197	0.5797	0.7436
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0468	0.0451
Plasmodium vivax	glutathione reductase, putative	0.005	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0468	0.0552
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0113	0.2496	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2074	0.2447
Brugia malayi	RNA binding protein	0.0062	0.0468	0.0552
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0057	0.0289	0.0371
Loa Loa (eye worm)	glutaminase 2	0.0266	0.8478	1
Loa Loa (eye worm)	mbt repeat family protein	0.005	0.0017	0.002
Mycobacterium tuberculosis	Probable reductase	0.0113	0.2496	0.2559
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0214	0.646	0.762
Brugia malayi	follicle stimulating hormone receptor	0.0238	0.7407	0.8737
Mycobacterium tuberculosis	Probable dehydrogenase	0.0113	0.2496	0.2559
Echinococcus multilocularis	SAM and MBT domain containing protein	0.005	0.0017	0.0022
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0468	0.06
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0468	0.0552

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11 nM	Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes	ChEMBL.	No reference
IC50 (binding)	= 11 nM	Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes	ChEMBL.	No reference
pA2 (functional)	= 8.8	Compound was tested in vitro for its ability to antagonize the AII-mediated contraction of rabbit aoritic rings	ChEMBL.	No reference

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: CHEMBL315219

Bibliographic References

No literature references available for this target.

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Detailed information for compound 142747