TDR Targets

Basic information

Technical information

TDR Targets ID: 1311940
Name: 2-chloro-4-nitro-5-piperazin-1-ylaniline
MW: 256.689 | Formula: C10H13ClN4O2
H donors: 2 H acceptors: 2 LogP: 1.16 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cc(N2CCNCC2)c(cc1Cl)[N+](=O)[O-]
InChi: 1S/C10H13ClN4O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-3-1-13-2-4-14/h5-6,13H,1-4,12H2
InChiKey: CKENAFXDMPCJLA-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

2-chloro-4-nitro-5-piperazin-1-yl-aniline
2-chloro-4-nitro-5-(1-piperazinyl)aniline
(2-chloro-4-nitro-5-piperazin-1-yl-phenyl)amine
Oprea1_582725
MLS000676998
SMR000270830

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0114	0.2907
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0232	0.0759
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0393	0.2794	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0278	0.0257
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0278	0.0257
Brugia malayi	AMP-binding enzyme family protein	0.0071	0.0392	0.1338
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0143	0.0122
Mycobacterium ulcerans	acyl-CoA synthetase	0.0071	0.0392	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0021	0.0021	0.0546
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0088	0.0523	0.0503
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0278	0.0257
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0088	0.0523	0.1809
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0071	0.0392	1
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0088	0.0523	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0053	0.026	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.013	0.2936
Mycobacterium ulcerans	acyl-CoA synthetase	0.0071	0.0392	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0021	0.0546
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0088	0.0523	0.0503
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0114	0.2497
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0278	0.0257
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0071	0.0392	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0071	0.0392	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.026	0.0859
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0143	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0392	0.1338
Brugia malayi	fructose-bisphosphate aldolase 2	0.0088	0.0523	0.1809
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0088	0.0523	0.0503
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0238	0.6071
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0088	0.0523	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0278	0.0927
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0021	0.0021	0.0546
Schistosoma mansoni	microtubule-associated protein tau	0.1361	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.013	0.0109
Mycobacterium ulcerans	acyl-CoA synthetase	0.0071	0.0392	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0116	0.0095
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0088	0.0523	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0232	0.0759
Entamoeba histolytica	hypothetical protein	0.0035	0.013	0.2936
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0021	0.0021	0.0546
Brugia malayi	Inositol-1	0.0037	0.0143	0.0438
Leishmania major	4-coumarate:coa ligase-like protein	0.0071	0.0392	0.7394
Plasmodium falciparum	acyl-CoA synthetase	0.0053	0.026	0.4748
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0053	0.026	0.6617
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0071	0.0392	1
Brugia malayi	fructose-bisphosphate aldolase 1	0.0088	0.0523	0.1809
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0143	0.3276
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0088	0.0523	0.0503
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0021	0.0021	0.0546
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0143	1
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0088	0.0523	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.026	0.0859
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0116	0.0343
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0238	0.6071
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0021	0.0546
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0278	0.0257
Onchocerca volvulus		0.0071	0.0392	0.1338
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.013	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0232	0.0759
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0143	0.2422
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0143	0.0122
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0088	0.0523	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0021	0.0021	0.0546
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0021	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0053	0.026	0.0859
Leishmania major	4-coumarate:coa ligase-like protein	0.0071	0.0392	0.7394
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0088	0.0523	0.0503
Echinococcus multilocularis	microtubule associated protein 2	0.1361	1	1
Onchocerca volvulus		0.0393	0.2794	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0278	0.0257
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0088	0.0523	0.0503
Brugia malayi	hypothetical protein	0.0035	0.013	0.0393
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0088	0.0523	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0021	0.0021	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0116	0.0343
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0071	0.0392	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.013	0.0109
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0088	0.0523	1
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0088	0.0523	0.0503
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0143	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0278	0.0927
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0071	0.0392	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0071	0.0392	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0071	0.0392	1
Onchocerca volvulus		0.0393	0.2794	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0143	0.5
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0143	0.2422
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0813	0.592	0.5911
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0143	0.2422
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0392	0.1338
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0088	0.0523	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0053	0.026	0.4748
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0071	0.0392	1
Entamoeba histolytica	hypothetical protein	0.0035	0.013	0.2936
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0278	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0053	0.026	0.0859
Loa Loa (eye worm)	fructose-bisphosphate aldolase 2	0.0088	0.0523	0.1809
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0143	0.3276
Brugia malayi	AMP-binding enzyme family protein	0.0071	0.0392	0.1338
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0238	0.6071
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0143	0.2422
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0053	0.026	0.6421
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0088	0.0523	1
Mycobacterium ulcerans	hypothetical protein	0.0071	0.0392	1
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0088	0.0523	1
Schistosoma mansoni	hypothetical protein	0.0035	0.013	0.0109
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0238	0.6071
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0143	0.2422
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0088	0.0523	1
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0088	0.0523	0.0503
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0143	0.0122
Leishmania major	4-coumarate:coa ligase-like protein	0.0071	0.0392	0.7394
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0088	0.0523	0.0503
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0071	0.0392	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0143	1
Loa Loa (eye worm)	inositol-1	0.0037	0.0143	0.0438
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0088	0.0523	0.0503
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0393	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.026	0.0859
Brugia malayi	AMP-binding enzyme family protein	0.0071	0.0392	0.1338
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0021	0.0021	0.0546
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0071	0.0392	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0021	0.0021	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0392	0.1338
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0232	0.0759
Entamoeba histolytica	hypothetical protein	0.0035	0.013	0.2936

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1468311

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1311940