Detailed information for compound 2002057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.702 | Formula: C32H33N5O2S
  • H donors: 1 H acceptors: 4 LogP: 4.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN([C@H]1CCc2c(C1)sc(n2)NC(=O)c1cccc(c1)[C@H]1CCCN1C(=O)c1ccc(cc1)c1ccncc1)C
  • InChi: 1S/C32H33N5O2S/c1-36(2)26-12-13-27-29(20-26)40-32(34-27)35-30(38)25-6-3-5-24(19-25)28-7-4-18-37(28)31(39)23-10-8-21(9-11-23)22-14-16-33-17-15-22/h3,5-6,8-11,14-17,19,26,28H,4,7,12-13,18,20H2,1-2H3,(H,34,35,38)/t26-,28+/m0/s1
  • InChiKey: KVCYIWOEUBVMDH-XTEPFMGCSA-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 Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Onchocerca volvulus 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
Echinococcus multilocularis rho associated protein kinase 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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum Rho-associated protein kinase 1, putative 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei trypanothione reductase 0.0055 0 0.5
Onchocerca volvulus 0.0176 0.1305 1
Schistosoma mansoni serine/threonine protein kinase 0.0176 0.1305 1
Plasmodium vivax glutathione reductase, putative 0.0055 0 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0981 1 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0981 1 1
Plasmodium falciparum glutathione reductase 0.0055 0 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0981 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.0911 0.0911
Brugia malayi Protein kinase domain containing protein 0.0546 0.5304 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0981 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.0145 0.1109
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0546 0.5304 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0145 0.0273
Plasmodium falciparum thioredoxin reductase 0.0055 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.0145 0.1109
Leishmania major trypanothione reductase 0.0055 0 0.5
Brugia malayi jmjC domain containing protein 0.0068 0.0145 0.0273
Mycobacterium tuberculosis Probable reductase 0.0125 0.076 0.076
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0981 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.0911 0.0163
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.0911 0.0911
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.076 0.076
Echinococcus granulosus rho-associated protein kinase 1 0.0176 0.1305 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.076 0.076
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.076 0.076
Plasmodium vivax thioredoxin reductase, putative 0.0055 0 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.0911 0.0911
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.0145 0.1109
Toxoplasma gondii thioredoxin reductase 0.0055 0 0.5
Echinococcus multilocularis rho associated protein kinase 0.0176 0.1305 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.076 0.076
Mycobacterium leprae Isocitrate lyase 0.046 0.4372 0.3909
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.0145 0.1109
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.076 0.076
Brugia malayi jmjC domain containing protein 0.0068 0.0145 0.0273

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 nM BindingDB_Patents: IMAP Assay. This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP. 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

Bibliographic References

No literature references available for this target.

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