Detailed information for compound 1597726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.902 | Formula: C24H21ClN4O2
  • H donors: 1 H acceptors: 1 LogP: 3.73 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1oc2c(c1)COc1c(n3c2ncc3)ccc(c1)N1CCNCC1
  • InChi: 1S/C24H21ClN4O2/c25-18-3-1-16(2-4-18)21-13-17-15-30-22-14-19(28-10-7-26-8-11-28)5-6-20(22)29-12-9-27-24(29)23(17)31-21/h1-6,9,12-14,26H,7-8,10-11,15H2
  • InChiKey: RFJBIIHNLZVSQS-UHFFFAOYSA-N  

Network

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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 mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax SET domain protein, putative 0.003 0.0285 1
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.0814 0.0814
Brugia malayi TAR-binding protein 0.0064 0.0701 0.2648
Echinococcus granulosus replication factor c subunit 1 0.001 0.0036 0.0042
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0787
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.1664 0.1664
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0036 0.1722
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.0814 0.3075
Brugia malayi map kinase activated protein kinase protein 2 0.0217 0.2607 0.9844
Schistosoma mansoni ets-related 0.0221 0.2648 0.3117
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Echinococcus granulosus protein C ets 2 0.0011 0.0044 0.0052
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0134 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0125
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0208 1
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0036 0.126
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0036 0.0042
Brugia malayi DKFZp564C0469 protein 0.001 0.0036 0.0135
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.183
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0439 0.0439
Brugia malayi Fli-1 protein 0.0221 0.2648 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0439 0.1658
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 0.2607 0.3068
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.1664 0.1958
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Giardia lamblia Replication factor C, subunit 1 0.001 0.0036 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0285 0.1075
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0036 0.126
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.0036 1
Echinococcus granulosus expressed conserved protein 0.0093 0.1064 0.1252
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0787
Loa Loa (eye worm) hypothetical protein 0.005 0.0529 0.1996
Echinococcus multilocularis ewsr:fli fusion protein type 0.0011 0.0044 0.0044
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 0.2607 0.2607
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0125
Echinococcus multilocularis ets variant gene 4 0.0011 0.0044 0.0044
Echinococcus granulosus ETS domain containing protein Elk 1 0.0011 0.0044 0.0052
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0044 0.0052
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0036 0.0135
Brugia malayi Ets-domain containing protein 0.0073 0.0814 0.3075
Echinococcus granulosus nibrin 0.001 0.0036 0.0042
Loa Loa (eye worm) hypothetical protein 0.0062 0.0684 0.2581
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0125
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.0814 0.0958
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0701 0.0825
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0036 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0036 0.0125
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0036 0.5
Brugia malayi DNA-binding protein D-ETS-3 0.0011 0.0044 0.0166
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0439 0.0517
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.2607 0.3068
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0787
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.0166
Schistosoma mansoni microtubule-associated protein tau 0.0693 0.8497 1
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0044 0.0044
Brugia malayi topoisomerase 0.001 0.0036 0.0135
Schistosoma mansoni patched 1 0.0042 0.0439 0.0517
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0787
Echinococcus granulosus ETS transcription factor Elf 5 0.0011 0.0044 0.0052
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0036 0.0125
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0529 0.0622
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0505
Loa Loa (eye worm) RNA binding protein 0.0064 0.0701 0.2648
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.1138 0.1138
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0208 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0036 0.0125
Brugia malayi hypothetical protein 0.001 0.0036 0.0135
Loa Loa (eye worm) fli-1 protein 0.0221 0.2648 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0701 0.2648
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0036 0.0315
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0335
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0482 0.0568
Onchocerca volvulus 0.003 0.0285 0.0996
Schistosoma mansoni DNA ligase IV 0.001 0.0036 0.0042
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Schistosoma mansoni topbp1 0.001 0.0036 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0439 0.1535
Schistosoma mansoni elf1 0.0011 0.0044 0.0052
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0208 1
Schistosoma mansoni gabp alpha 0.0073 0.0814 0.0958
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Loa Loa (eye worm) D-ets-2 protein 0.0011 0.0044 0.0166
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0134 0.4698
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0787
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0134 0.6421
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0285 0.0285
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.183
Brugia malayi RNA binding protein 0.0064 0.0701 0.2648
Brugia malayi transcription factor E74 isoform 0.0011 0.0044 0.0166
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.1138 1
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0011 0.0044 0.0166
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0285 0.0335
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0036 0.0135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Schistosoma mansoni ets-related 0.0011 0.0044 0.0052
Echinococcus multilocularis tumor protein p63 0.0339 0.4116 0.4116
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0011 0.0044 0.0044
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0036 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Echinococcus multilocularis expressed conserved protein 0.0093 0.1064 0.1064
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0701 0.2648
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0036 1
Brugia malayi Pre-SET motif family protein 0.003 0.0285 0.1075
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0036 0.0125
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.0036 0.1722
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0134 0.6421
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0099 0.1138 0.4297
Echinococcus multilocularis ETS transcription factor Elf 5 0.0011 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0052 0.0557 0.2104
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Echinococcus multilocularis ETS transcription factor Elf 1 0.0011 0.0044 0.0044
Brugia malayi Ets-domain containing protein 0.0011 0.0044 0.0166
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.2502 0.9449
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0482 0.0568
Echinococcus multilocularis protein C ets 2 0.0011 0.0044 0.0044
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0011 0.0044 0.0052
Onchocerca volvulus 0.0238 0.286 1
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0044 0.0052
Echinococcus granulosus microtubule associated protein 2 0.0693 0.8497 1
Trichomonas vaginalis set domain proteins, putative 0.0238 0.286 1
Schistosoma mansoni hypothetical protein 0.0041 0.042 0.0494
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0505
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0482 0.1822
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Echinococcus multilocularis nibrin 0.001 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.0166
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0208 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0701 0.0825
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0439 0.0517
Echinococcus granulosus tar DNA binding protein 0.0064 0.0701 0.0825
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0036 0.126
Echinococcus multilocularis protein patched 0.0042 0.0439 0.0439
Schistosoma mansoni ets 0.0011 0.0044 0.0052
Echinococcus multilocularis protein dispatched 1 0.0048 0.0513 0.0513
Mycobacterium ulcerans hypothetical protein 0.0024 0.0208 1
Echinococcus granulosus ETS transcription factor Elf 1 0.0011 0.0044 0.0052
Entamoeba histolytica hypothetical protein 0.001 0.0036 0.0315
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0482 0.0568
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0505
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0285 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0036 0.0125
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0482 0.0482
Onchocerca volvulus 0.001 0.0036 0.0125
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0285 0.0335
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.1138 0.1339
Echinococcus granulosus tumor protein p63 0.0339 0.4116 0.4844
Brugia malayi CHE-14 protein 0.0042 0.0439 0.1658
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0011 0.0044 0.0166
Brugia malayi Pre-SET motif family protein 0.0209 0.2502 0.9449
Loa Loa (eye worm) ets-domain-containing protein 0.0011 0.0044 0.0166
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0285 0.0285
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0482 0.1822
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0701 0.0825
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0482 0.0482
Onchocerca volvulus 0.005 0.0529 0.1848
Loa Loa (eye worm) hypothetical protein 0.0042 0.0439 0.1658
Echinococcus multilocularis microtubule associated protein 2 0.0693 0.8497 0.8497
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0036 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0134 1
Onchocerca volvulus 0.0024 0.0208 0.0728
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1157 0.1362
Schistosoma mansoni hypothetical protein 0.0011 0.0044 0.0052
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0787
Schistosoma mansoni hypothetical protein 0.0011 0.0044 0.0052
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0208 0.183
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0701 0.0825
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0505
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0208 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0701 0.0701
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0701 0.0825
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0125
Brugia malayi hypothetical protein 0.001 0.0036 0.0135
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0044 0.0044
Brugia malayi Ets-domain containing protein 0.0073 0.0814 0.3075
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.0505
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 0.2607 0.9844
Echinococcus granulosus ewsr:fli fusion protein type 0.0011 0.0044 0.0052
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0036 0.0135
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0701 0.2648
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0335
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.1138 0.4297
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0036 0.2682
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0036 0.0125
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0271 0.0319
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Treponema pallidum DNA ligase (lig) 0.001 0.0036 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0285 0.0335
Schistosoma mansoni topbp1 0.001 0.0036 0.0042

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins ChEMBL. 22182499
IC50 (binding) = 18 nM Inhibition of MK2 using TAMRA-labeled peptide as substrate pre-incubated for 30 mins prior substrate addition measured after 30 mins incubation in dark using fluorescence polarization assay ChEMBL. 22182499
Inhibition (binding) Noncompetitive inhibition of MK2 using TAMRA-labeled peptide as substrate by fluorescence-based thermal shift assay ChEMBL. 22182499

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

Bibliographic References

1 literature reference was collected for this gene.

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