TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.529 | Formula: C28H24N6O3
H donors: 3 H acceptors: 4 LogP: 2.48 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc2c(c1)CC(CO2)c1nc2ccc(cc2c(=O)[nH]1)c1c[nH]nc1)NCCc1ccccn1
InChi: 1S/C28H24N6O3/c35-27(30-10-8-22-3-1-2-9-29-22)18-5-7-25-19(11-18)12-20(16-37-25)26-33-24-6-4-17(21-14-31-32-15-21)13-23(24)28(36)34-26/h1-7,9,11,13-15,20H,8,10,12,16H2,(H,30,35)(H,31,32)(H,33,34,36)
InChiKey: MGKOBHKWIXCCQY-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	Rho-associated, coiled-coil containing protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Rho-associated protein kinase 1, putative	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus granulosus	rho-associated protein kinase 1	Get druggable targets OG5_131020	All targets in OG5_131020
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus multilocularis	rho associated protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020

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
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.454	1
Echinococcus granulosus	TNFR CD27 30 40 95 cysteine rich region	0.0086	0.1424	0.4607
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0253	0.454	0.9111
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0021	0.0203	0.3333
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0203	0.3333
Brugia malayi	amine oxidase, flavin-containing family protein	0.0021	0.0203	0.0192
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0021	0.0203	0.3333
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.3091	1
Echinococcus multilocularis	netrin receptor unc 5	0.0057	0.0868	0.2809
Echinococcus multilocularis		0.0021	0.0203	0.0657
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0042	0.0587	0.0743
Onchocerca volvulus	Netrin receptor homolog	0.0057	0.0868	0.1892
Mycobacterium tuberculosis	Possible oxidoreductase	0.0021	0.0203	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0011	0.0011
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0011	0.0036
Loa Loa (eye worm)	ABC transporter	0.0035	0.047	0.047
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0042	0.0587	0.0743
Echinococcus multilocularis	ATP binding cassette sub family G	0.0042	0.0587	0.19
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.454	1
Entamoeba histolytica	ABC transporter, putative	0.0042	0.0587	0.1273
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0203	0.0657
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0086	0.1424	0.4607
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0021	0.0203	0.0624
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0253	0.454	0.4534
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0021	0.0203	0.0624
Echinococcus multilocularis	ATP binding cassette sub family G	0.0042	0.0587	0.19
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0011	0.0011
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0011	0.0011
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0042	0.0587	0.0743
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.454	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0253	0.454	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0253	0.454	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0011	0.0036
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0057	0.0868	0.2783
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0253	0.454	0.454
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0042	0.0587	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0298	0.5373	1
Trypanosoma brucei	ABC transporter, putative	0.0042	0.0587	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0277	0.4982	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0011	0.0036
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0035	0.0459	0.0901
Echinococcus granulosus	ATP binding cassette sub family G	0.0042	0.0587	0.19
Schistosoma mansoni	hypothetical protein	0.0035	0.0459	0.1453
Schistosoma mansoni	ankyrin 23/unc44	0.0057	0.0868	0.2783
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0021	0.0203	0.0657
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0298	0.5373	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0086	0.1424	0.4607
Echinococcus granulosus	Ankyrin	0.0057	0.0868	0.2809
Brugia malayi	Protein kinase domain containing protein	0.0057	0.0875	0.0865
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0021	0.0203	0.3333
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0011	0.0036
Echinococcus multilocularis	Ankyrin	0.0057	0.0868	0.2809
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0021	0.0203	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0253	0.454	0.8388
Echinococcus granulosus	death domain containing protein	0.0057	0.0868	0.2809
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0021	0.0203	0.0657
Schistosoma mansoni	amine oxidase	0.0021	0.0203	0.0624
Schistosoma mansoni	hypothetical protein	0.0057	0.0868	0.2783
Echinococcus granulosus	ATP binding cassette sub family G	0.0042	0.0587	0.19
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0057	0.0868	0.0868
Brugia malayi	hypothetical protein	0.0021	0.0203	0.0192
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0203	0.0657
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0021	0.0203	0.5
Trypanosoma cruzi	ABC transporter, putative	0.0042	0.0587	1
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0011	0.0036
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0011	0.0036
Schistosoma mansoni	netrin receptor unc5	0.0057	0.0868	0.2783
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0011	0.0036
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0203	0.0386
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0203	0.3333
Onchocerca volvulus		0.0021	0.0203	0.0424
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0021	0.0203	0.3333
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0253	0.454	1
Schistosoma mansoni	amine oxidase	0.0021	0.0203	0.0624
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0011	0.0036
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0042	0.0587	0.5
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0057	0.0868	0.2809
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Schistosoma mansoni	ABC transporter	0.0035	0.047	0.1489
Echinococcus granulosus	netrin receptor unc 5	0.0057	0.0868	0.2809
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0011	0.0036
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0011	0.0036
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0253	0.454	1
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0203	0.3333
Schistosoma mansoni	tumor necrosis factor receptor related	0.0086	0.1424	0.4588
Brugia malayi	SWIRM domain containing protein	0.0021	0.0203	0.0192
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0011	0.0036
Onchocerca volvulus		0.0253	0.454	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0042	0.0587	0.19
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0042	0.0587	0.1871
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0042	0.0587	1
Plasmodium vivax	ABC transporter G family member 2, putative	0.0042	0.0587	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0868	0.0868
Toxoplasma gondii	histone lysine-specific demethylase	0.0021	0.0203	0.3333
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0011	0.0036
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.454	1
Leishmania major	UDP-galactopyranose mutase	0.0021	0.0203	0.3333
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0042	0.0587	1
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0546	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0011	0.0036
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0057	0.0868	0.2809
Brugia malayi	Uncoordinated protein 44	0.0057	0.0868	0.0858
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Echinococcus multilocularis	ATP binding cassette sub family G	0.0042	0.0587	0.19
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0042	0.0587	1
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.3091	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0021	0.0203	0.3333
Brugia malayi	Death domain containing protein	0.0057	0.0868	0.0858
Onchocerca volvulus		0.0176	0.3091	0.6801
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0086	0.1424	0.4607
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0011	0.0011
Plasmodium falciparum	ABC transporter G family member 2	0.0042	0.0587	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0253	0.454	1
Brugia malayi	ABC transporter family protein	0.0035	0.047	0.0459
Onchocerca volvulus		0.0175	0.3084	0.6786
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0868	0.0868
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0203	0.0203
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0057	0.0868	0.0858
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.3091	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0011	0.0036

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 1 nM	Inhibition of ROCK2 by HTRF assay	ChEMBL.	21349713

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: CHEMBL1684209

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 1501588