TDR Targets

Basic information

Technical information

TDR Targets ID: 1612717
Name: 2,5,7-trimethyl-6-phenyl-4-[4-(4-pyrimidin-2- ylpiperazin-1-yl)butoxy]pyrrolo[3,4-d]pyridaz in-1-one
MW: 487.597 | Formula: C27H33N7O2
H donors: 0 H acceptors: 3 LogP: 3.44 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1n(c2ccccc2)c(c2c1c(OCCCCN1CCN(CC1)c1ncccn1)nn(c2=O)C)C
InChi: 1S/C27H33N7O2/c1-20-23-24(21(2)34(20)22-10-5-4-6-11-22)26(35)31(3)30-25(23)36-19-8-7-14-32-15-17-33(18-16-32)27-28-12-9-13-29-27/h4-6,9-13H,7-8,14-19H2,1-3H3
InChiKey: GHMDPEPBXWRLFP-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

2,5,7-trimethyl-6-phenyl-4-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butoxy]-1-pyrrolo[3,4-d]pyridazinone
NCI60_039570
1,2-Dihydro-4-{4-[4-(2-pyrimidinyl)piperazin-1-yl]butoxy}-2,5,7-trimethyl-6-phenyl-6H-pyrrolo[3,4-d]pyridazine-1-one
AIDS-108073
AIDS108073
NSC713736

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0052	0.62
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0035	0.0023	0.0013
Plasmodium vivax	vivapain-2	0.0069	0.0084	0.0084
Plasmodium vivax	vivapain-3	0.0035	0.0023	0.0023
Echinococcus granulosus	cathepsin l1	0.0046	0.0043	0.3182
Toxoplasma gondii	cathepsin CPL	0.0069	0.0084	0.0074
Onchocerca volvulus	Cathepsin L homolog	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Trypanosoma cruzi	cysteine proteinase, putative	0.0035	0.0023	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	cathepsin L-like precursor	0.0046	0.0043	0.5061
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0052	0.4754
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.1199
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Entamoeba histolytica	cysteine proteinase, putative	0.0046	0.0043	0.3182
Loa Loa (eye worm)	ctsf protein	0.0069	0.0084	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.0043	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.0084	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.5461	1	1
Onchocerca volvulus		0.0069	0.0084	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.0084	1
Onchocerca volvulus	Cathepsin F homolog	0.0069	0.0084	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0069	0.0084	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.5461	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0046	0.0043	0.5061
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0906	0.1624	1
Loa Loa (eye worm)	fibroinase	0.0069	0.0084	1
Brugia malayi	Cathepsin L-like precursor	0.0046	0.0043	0.5061
Loa Loa (eye worm)	cysteine protease	0.0069	0.0084	1
Echinococcus granulosus	cathepsin l1	0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0069	0.0084	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.5061
Entamoeba histolytica	cysteine proteinase, putative	0.0069	0.0084	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.208	0.3783	0.3777
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.001	0.1199
Onchocerca volvulus		0.0069	0.0084	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0046	0.0043	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0052	0.4754
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.0023	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Entamoeba histolytica	cysteine protease, putative	0.0069	0.0084	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.5461	1	1
Onchocerca volvulus		0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Plasmodium vivax	vivapain-2	0.0069	0.0084	0.0084
Trypanosoma cruzi	cysteine peptidase, putative	0.0069	0.0084	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.5461	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0046	0.0043	0.0043
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0069	0.0084	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0069	0.0084	0.0074
Echinococcus multilocularis	cysteine protease	0.0069	0.0084	0.0382
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0035	0.0023	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.3394	0.6199	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0069	0.0084	0.0382
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Onchocerca volvulus		0.0069	0.0084	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0052	0.0181
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0052	0.0052
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0035	0.0023	0.177
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0052	0.62
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.0023	0.0023
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.001	0.001
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0069	0.0084	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0043	0.5061
Trypanosoma cruzi	cysteine proteinase, putative	0.0035	0.0023	0.2757
Entamoeba histolytica	cysteine proteinase, putative	0.0069	0.0084	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0052	0.0052
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Plasmodium vivax	unspecified product	0.0035	0.0023	0.0023
Onchocerca volvulus		0.0069	0.0084	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.5461	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.5461	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0069	0.0084	1
Toxoplasma gondii	cathepsin CPC1	0.5461	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.0023	0.0023
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.208	0.3783	0.3783
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.0043	0.0031
Plasmodium vivax	vivapain-1	0.0035	0.0023	0.0023
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0035	0.0023	0.0023
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0052	0.0181
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.001	0.1199
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0069	0.0084	0.0099
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0069	0.0084	0.0382
Trypanosoma cruzi	cysteine peptidase, putative	0.0035	0.0023	0.2757
Brugia malayi	Papain family cysteine protease containing protein	0.0069	0.0084	1
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0046	0.0043	0.0031
Brugia malayi	hypothetical protein	0.0028	0.001	0.1199
Echinococcus multilocularis	cysteine protease	0.0069	0.0084	0.0382
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Onchocerca volvulus		0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.0023	0.2757
Onchocerca volvulus		0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0069	0.0084	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0069	0.0084	0.0382
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0069	0.0084	1
Toxoplasma gondii	cathepsin CPC2	0.208	0.3783	0.3777
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0069	0.0084	0.0099
Brugia malayi	Cathepsin L-like precursor	0.0069	0.0084	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0084	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0069	0.0084	0.0074
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0069	0.0084	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0035	0.0023	0.177
Leishmania major	cysteine peptidase A (CPA)	0.0069	0.0084	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0069	0.0084	0.0382
Trypanosoma cruzi	cysteine protease, putative	0.0035	0.0023	0.2757
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0069	0.0084	0.0084
Schistosoma mansoni	cathepsin F (C01 family)	0.0069	0.0084	0.0084
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0052	0.0052
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0069	0.0084	0.0099
Leishmania major	cathepsin L-like protease	0.0069	0.0084	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.86	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.8	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.785	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.766	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.764	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.759	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.754	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.723	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.719	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.694	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.675	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	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: CHEMBL1972230

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 1612717