TDR Targets

Basic information

Technical information

TDR Targets ID: 1458947
Name: 2-(5-methyl-4-oxopyridazino[5,4-b]indol-3-yl) -N-[3-(4-methylpiperazin-1-yl)propyl]acetamid e
MW: 396.486 | Formula: C21H28N6O2
H donors: 1 H acceptors: 2 LogP: 0.85 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)CCCNC(=O)Cn1ncc2c(c1=O)n(C)c1c2cccc1
InChi: 1S/C21H28N6O2/c1-24-10-12-26(13-11-24)9-5-8-22-19(28)15-27-21(29)20-17(14-23-27)16-6-3-4-7-18(16)25(20)2/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,28)
InChiKey: POYVOLQKHKGCHN-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-(5-methyl-4-oxo-pyridazino[5,4-b]indol-3-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
2-(5-methyl-4-oxo-3-pyridazino[5,4-b]indolyl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide
2-(4-keto-5-methyl-pyridazino[5,4-b]indol-3-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
2-(5-methyl-4-oxo-pyridazino[5,4-b]indol-3-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]ethanamide
MLS000119754
SMR000096675

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

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 multilocularis	histone acetyltransferase MYST2	0.0053	0.0069	0.0069
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0293	0.5
Brugia malayi	Carboxylesterase family protein	0.0072	0.027	0.0664
Loa Loa (eye worm)	hypothetical protein	0.006	0.0139	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Onchocerca volvulus		0.0072	0.027	0.9195
Echinococcus granulosus	neuroligin	0.0072	0.027	0.0618
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0072	0.027	0.027
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0164	0.1258	0.1258
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0293	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0091	0.0091
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0293	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0293	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.027	0.0664
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0293	0.0055
Brugia malayi	Carboxylesterase family protein	0.0072	0.027	0.0664
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0293	0.0293
Onchocerca volvulus		0.0074	0.0293	1
Echinococcus multilocularis	neuroligin	0.0072	0.027	0.027
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0293	0.0055
Brugia malayi	beta-lactamase family protein	0.0074	0.0293	0.0722
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0293	1
Leishmania major	hypothetical protein, conserved	0.0074	0.0293	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0426	0.4062	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0293	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0453	0.436	0.436
Onchocerca volvulus		0.0072	0.027	0.9195
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0293	0.0055
Brugia malayi	Carboxylesterase family protein	0.0072	0.027	0.0664
Echinococcus multilocularis	carboxylesterase 5A	0.0426	0.4062	0.4062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0091	0.0224
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0164	0.1258	0.2886
Echinococcus multilocularis	geminin	0.0166	0.1283	0.1283
Schistosoma mansoni	hypothetical protein	0.0166	0.1283	0.3159
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0072	0.027	0.0664
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0293	0.0722
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0293	0.0055
Echinococcus granulosus	acetylcholinesterase	0.0426	0.4062	0.9316
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0069	0.0159
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0189	0.1524	0.1524
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0293	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.027	0.0664
Toxoplasma gondii	ABC1 family protein	0.0074	0.0293	0.5
Brugia malayi	Carboxylesterase family protein	0.0426	0.4062	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0413	0.1016
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0293	1
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0293	0.5
Schistosoma mansoni	hypothetical protein	0.0289	0.2596	0.6391
Brugia malayi	Carboxylesterase family protein	0.0426	0.4062	1
Mycobacterium ulcerans	lipase LipD	0.0074	0.0293	1
Onchocerca volvulus		0.0074	0.0293	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0072	0.027	0.027
Echinococcus multilocularis	neuropeptide s receptor	0.0453	0.436	0.436
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Onchocerca volvulus		0.0072	0.027	0.9195
Echinococcus granulosus	acetylcholinesterase	0.0426	0.4062	0.9316
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0069	0.0069
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0293	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0293	0.0722
Onchocerca volvulus		0.0072	0.027	0.9195
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0293	0.5
Loa Loa (eye worm)	carboxylesterase	0.0426	0.4062	1
Echinococcus granulosus	tumor protein p63	0.0408	0.3874	0.8887
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0091	0.0224
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0164	0.1258	0.2886
Trichomonas vaginalis	esterase, putative	0.0074	0.0293	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0069	0.0171
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0072	0.027	0.0618
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0293	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.027	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0091	0.0224
Echinococcus multilocularis	tumor protein p63	0.0408	0.3874	0.3874
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0164	0.1258	0.2886
Onchocerca volvulus		0.006	0.0139	0.4742
Echinococcus granulosus	para nitrobenzyl esterase	0.0072	0.027	0.0618
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0473	0.4575	1
Echinococcus granulosus	BC026374 protein S09 family	0.0072	0.027	0.0618
Echinococcus granulosus	geminin	0.0166	0.1283	0.2943
Brugia malayi	beta-lactamase	0.0074	0.0293	0.0722
Brugia malayi	Carboxylesterase family protein	0.0072	0.027	0.0664
Echinococcus granulosus	alkaline phosphatase	0.0164	0.1258	0.2886
Loa Loa (eye worm)	carboxylesterase	0.0072	0.027	0.0664
Schistosoma mansoni	gliotactin	0.0072	0.027	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0293	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Brugia malayi	beta-lactamase family protein	0.0074	0.0293	0.0722
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0069	0.0171
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0069	0.0159
Loa Loa (eye worm)	MBCTL1	0.0053	0.0069	0.0171
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0293	0.0055
Echinococcus granulosus	neuropeptide s receptor	0.0453	0.436	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0426	0.4062	1
Echinococcus multilocularis	alkaline phosphatase	0.0164	0.1258	0.1258
Loa Loa (eye worm)	hypothetical protein	0.0426	0.4062	1
Schistosoma mansoni	alkaline phosphatase	0.0164	0.1258	0.3098
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0293	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0091	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0072	0.027	0.0664
Schistosoma mansoni	alkaline phosphatase	0.0164	0.1258	0.3098
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0091	0.0224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0091	0.0209
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0139	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0091	0.0224
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0293	0.0672
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0293	0.0722
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0293	0.0055
Echinococcus granulosus	carboxylesterase 5A	0.0426	0.4062	0.9316
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0293	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0293	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0293	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0453	0.436	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0091	0.0091
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0072	0.027	0.027
Schistosoma mansoni	BC026374 protein (S09 family)	0.0072	0.027	0.0664
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0293	1
Schistosoma mansoni	acetylcholinesterase	0.0072	0.027	0.0664
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0293	0.0722
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0164	0.1258	0.1258
Echinococcus multilocularis	acetylcholinesterase	0.0426	0.4062	0.4062
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0189	0.1524	0.3495
Schistosoma mansoni	hypothetical protein	0.0166	0.1283	0.3159
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0293	0.0722
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0293	0.0055
Echinococcus multilocularis	acetylcholinesterase	0.0426	0.4062	0.4062
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0069	0.0171
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0293	0.0055
Onchocerca volvulus		0.0074	0.0293	1
Loa Loa (eye worm)	hypothetical protein	0.0426	0.4062	1
Onchocerca volvulus		0.0072	0.027	0.9195
Brugia malayi	hypothetical protein	0.0072	0.027	0.0664
Loa Loa (eye worm)	carboxylesterase	0.0072	0.027	0.0664
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0164	0.1258	0.1258

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	18.526 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (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: CHEMBL1613426

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 1458947