Detailed information for compound 1780517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.613 | Formula: C28H29N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(s1)c1ccc(cc1)C(=O)N1CCCCC1)Nc1cc(ccc1C)C(=O)NC1CC1
  • InChi: 1S/C28H29N3O3S/c1-18-5-6-21(26(32)29-22-11-12-22)17-23(18)30-27(33)25-14-13-24(35-25)19-7-9-20(10-8-19)28(34)31-15-3-2-4-16-31/h5-10,13-14,17,22H,2-4,11-12,15-16H2,1H3,(H,29,32)(H,30,33)
  • InChiKey: ZBZUZJQNKUWJSS-UHFFFAOYSA-N  


Substructure search Similarity search

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 14 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
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 11 364 aa 361 aa 33.0 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1883 0.2733 0.3112
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0416 0.0316 0.036
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6293 1 1
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0275 0.0084 0.0096
Trichomonas vaginalis conserved hypothetical protein 0.2643 0.3985 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0416 0.0316 0.036
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.5555 0.8783 1
Echinococcus granulosus dihydrofolate reductase 0.1932 0.2814 0.31
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1932 0.2814 0.3204
Brugia malayi Dihydrofolate reductase 0.1932 0.2814 0.31
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6293 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6293 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.5555 0.8783 1
Echinococcus multilocularis dihydrofolate reductase 0.1932 0.2814 0.31
Loa Loa (eye worm) dihydrofolate reductase 0.1932 0.2814 0.31
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0416 0.0316 0.036
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2643 0.3985 0.3904
Onchocerca volvulus 0.5555 0.8783 1
Brugia malayi thymidylate synthase 0.5555 0.8783 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6293 1 0.5
Onchocerca volvulus 0.0416 0.0316 0.0162
Echinococcus multilocularis thymidylate synthase 0.5555 0.8783 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.5555 0.8783 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6293 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1932 0.2814 0.3204
Chlamydia trachomatis dihydrofolate reductase 0.1932 0.2814 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1883 0.2733 1
Brugia malayi dihydrofolate reductase family protein 0.1932 0.2814 0.31
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.5555 0.8783 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1932 0.2814 0.3204
Echinococcus granulosus thymidylate synthase 0.5555 0.8783 1
Mycobacterium tuberculosis Hypothetical protein 0.2643 0.3985 0.4537
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0416 0.0316 0.1156
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1883 0.2733 0.3112
Loa Loa (eye worm) thymidylate synthase 0.5555 0.8783 1
Brugia malayi hypothetical protein 0.2643 0.3985 0.4454

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 nM Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis ChEMBL. 23746475
IC50 (binding) = 109 nM Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis ChEMBL. 23746475
PB (ADMET) = 95 % Protein binding in human serum ChEMBL. 23746475

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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