Detailed information for compound 1827201
Basic information
Technical information
- Name: Unnamed compound
- MW: 490.624 | Formula: C25H30N8OS
-
H donors: 3
H acceptors: 4
LogP: 3.1
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CN(C[C@H](c1ccccc1)NC(=O)N1Cc2c(C1(C)C)[nH]nc2Nc1nc(C)nc2c1scc2)C
- InChi: 1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
- InChiKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 7 | Starlite/ChEMBL | References |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 2 | Starlite/ChEMBL | References |
| Homo sapiens | p21 protein (Cdc42/Rac)-activated kinase 6 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0191 | 0.074 | 0.074 |
| Echinococcus multilocularis | PAK box P21 Rho binding | 0.0115 | 0.0021 | 0.0076 |
| Giardia lamblia | Kinase, STE STE20 | 0.0193 | 0.0761 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0193 | 0.0761 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0115 | 0.0021 | 0.0277 |
| Schistosoma mansoni | protein kinase | 0.0193 | 0.0761 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 3 | 0.0193 | 0.0761 | 0.2751 |
| Brugia malayi | Protein kinase domain | 0.0193 | 0.0761 | 0.1983 |
| Toxoplasma gondii | hypothetical protein | 0.1169 | 1 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0193 | 0.0761 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 3 | 0.0193 | 0.0761 | 0.2751 |
| Entamoeba histolytica | p21-activated kinase | 0.0193 | 0.0761 | 1 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.1169 | 1 | 1 |
| Schistosoma mansoni | protein kinase | 0.0193 | 0.0761 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 3 | 0.0193 | 0.0761 | 0.2751 |
| Entamoeba histolytica | protein kinase, putative | 0.0193 | 0.0761 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PAK 4 | 0.0405 | 0.2767 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 4 | 0.0405 | 0.2767 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.0193 | 0.0761 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1169 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1169 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0115 | 0.0021 | 0.0277 |
| Brugia malayi | serine/threonine-protein kinase PAK 7 | 0.0518 | 0.3837 | 1 |
| Echinococcus multilocularis | p21 activated protein kinase 1 Dpak1 | 0.0193 | 0.0761 | 0.2751 |
| Entamoeba histolytica | protein kinase, putative | 0.0115 | 0.0021 | 0.0277 |
| Trichomonas vaginalis | STE family protein kinase | 0.0193 | 0.0761 | 1 |
| Schistosoma mansoni | protein kinase | 0.0115 | 0.0021 | 0.0277 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0191 | 0.074 | 0.9715 |
| Loa Loa (eye worm) | STE/STE20/PAKB protein kinase | 0.0518 | 0.3837 | 0.3837 |
| Echinococcus multilocularis | serine:threonine protein kinase PAK 3 | 0.0193 | 0.0761 | 0.2751 |
| Echinococcus granulosus | p21 activated protein kinase 1 Dpak1 | 0.0193 | 0.0761 | 0.2751 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Cmax (ADMET) | = 10 uM | Cmax associated with acute adverse effect in mouse at 50 mg/kg, ip | ChEMBL. | 27167326 |
| Delta Tm (binding) | = 16 degrees C | Binding affinity to recombinant human N-terminal His6-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) cells at 50 uM by circular dichroism analysis | ChEMBL. | 27117431 |
| EC50 (binding) | < 3.9 nM | BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). | ChEMBL. | No reference |
| EC50 (binding) | < 3.9 nM | BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). | ChEMBL. | No reference |
| IC50 (binding) | = 13.7 nM | Inhibition of PAK1 (unknown origin) using Syntide2 peptide as substrate by pyruvate kinase/lactate dehydrogenase coupled assay | ChEMBL. | 26191365 |
| IC50 (binding) | = 17.1 nM | Inhibition of PAK6 (unknown origin) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay | ChEMBL. | 26191365 |
| IC50 (binding) | = 18.1 nM | Inhibition of PAK5 (unknown origin) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay | ChEMBL. | 26191365 |
| IC50 (binding) | = 18.7 nM | Inhibition of N-terminal His6-tagged recombinant human PAK4 kinase domain (300 to 591) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay | ChEMBL. | 26191365 |
| IC50 (binding) | = 99 nM | Inhibition of PAK3 (unknown origin) | ChEMBL. | 26191365 |
| IC50 (binding) | = 190 nM | Inhibition of PAK2 (unknown origin) | ChEMBL. | 26191365 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human GST-tagged PAK4 (295 to 591 residues) expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged PAK5 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged PAK6 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged ARG expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged CHK1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged CHK2 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged FLT3 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged GSK3beta expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged LynB expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged MARK1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged MARK3 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human GST-tagged Mer expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged MST1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged PHKgamma 1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged PRKACA expressed in Escherichia coli at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length PKCalpha expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged PKCtheta expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human PRKAA1 at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human PRKAA2 at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged RET expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged RSK2 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged RSK3 expressed in insect cells at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged RSK4 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged SRC expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged TSSK1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human His-tagged TRKA (441 to 796 residues) expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged YES expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged KHS1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged SIK2 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged PAK1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged PAK2 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged PAK3 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged YSK1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged MST3 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length GST-tagged MST4 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human adenosine A1 receptor expressed in CHO cells at 10 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human adenosine A2A receptor expressed in HEK293 cells at 10 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human 5HT transporter expressed in CHO cells at 10 uM relative to control | ChEMBL. | 27167326 |
| Inhibition (binding) | > 75 % | Inhibition of recombinant human full length His-tagged CDK7/cyclin H/MNAT1 expressed in Baculovirus at 1 uM relative to control | ChEMBL. | 27167326 |
| Ki (binding) | = 15 nM | Binding affinity to N-terminal His-6-tagged recombinant human PAK1 using peptide substrate | ChEMBL. | 24432870 |
| Ki (binding) | = 15 nM | Inhibition of N-terminal His6-tagged human recombinant PAK4 (300 to 591 amino acids) using peptide-7 substrate by pyruvate kinase and lactate dehydrogenase coupled assay | ChEMBL. | 26030457 |
| Ki (binding) | = 20 nM | BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). | ChEMBL. | No reference |
| Ki (binding) | = 20 nM | BindingDB_Patents: Enzymatic Assay. The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM). | ChEMBL. | No reference |
| Ki (binding) | = 36 nM | Binding affinity to N-terminal His-6-tagged recombinant human PAK4 using peptide substrate | ChEMBL. | 24432870 |
| Ki (binding) | = 39 nM | Inhibition of PAK1 (unknown origin) using Syntide2 peptide substrate by pyruvate kinase and lactate dehydrogenase coupled assay | ChEMBL. | 26030457 |
| Ki (binding) | = 0.015 uM | Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay | ChEMBL. | 24432870 |
| Ki (binding) | = 0.036 uM | Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay | ChEMBL. | 24432870 |
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.
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: CHEMBL3128043
Bibliographic References
5 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.