Detailed information for compound 988001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.483 | Formula: C19H23N5O3S
  • H donors: 5 H acceptors: 3 LogP: 1.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1ccc(cc1)c1sc(c(c1)C(=O)N[C@H]1CCCNC1)NC(=O)N
  • InChi: 1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/m0/s1
  • InChiKey: MLRCSHKJXWOFGJ-ZDUSSCGKSA-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
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
Onchocerca volvulus 0.0275 0.4324 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.2877 0.7636
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0707 0.1876
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.023 1
Loa Loa (eye worm) heterochromatin protein 1 0.0081 0.109 0.2893
Leishmania major hypothetical protein, conserved 0.0029 0.023 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.023 1
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0555 0.0687
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.0897 0.3118
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0179 0.0574
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.023 1
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.2052 0.5445
Trichomonas vaginalis chromobox protein, putative 0.0049 0.0555 0.0687
Schistosoma mansoni hypothetical protein 0.0024 0.0142 0.0455
Echinococcus multilocularis chromobox protein 1 0.0081 0.109 0.3789
Trichomonas vaginalis chromobox protein, putative 0.0081 0.109 0.2008
Loa Loa (eye worm) hypothetical protein 0.0082 0.111 0.2947
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.023 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.053 0.1408
Onchocerca volvulus Diphthamide biosynthesis protein 7 homolog 0.0188 0.2877 0.6373
Brugia malayi Bromodomain containing protein 0.0087 0.1193 0.1193
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0299 0.1038
Loa Loa (eye worm) hypothetical protein 0.004 0.0402 0.1066
Brugia malayi MH2 domain containing protein 0.0139 0.2052 0.2052
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0438 0.1521
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0438 0.1521
Schistosoma mansoni chromobox protein 0.0081 0.109 0.3507
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0048 0.0165
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0048 0.0165
Echinococcus granulosus zinc finger protein 0.0023 0.0121 0.0421
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0072 0.0251
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0402 0.0402
Onchocerca volvulus 0.0048 0.054 0.0516
Brugia malayi PHD-finger family protein 0.0029 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0045 0.0498 0.1321
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0048 0.0048
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0054 0.065 0.2258
Schistosoma mansoni hypothetical protein 0.0018 0.0048 0.0153
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0084 0.0223
Schistosoma mansoni zinc finger protein 0.0023 0.0121 0.039
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.2052 0.5445
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0049 0.0555 0.0553
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0498 0.0545
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.3108 0.8249
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.0188 0.2877 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0498 0.0545
Schistosoma mansoni hypothetical protein 0.0018 0.0038 0.0124
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0498 0.0409
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0179 0.062
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.0897 0.3118
Trichomonas vaginalis set domain proteins, putative 0.0275 0.4324 1
Schistosoma mansoni deleted in oral cancer 1/cdk2-associated protein-like 0.0188 0.2877 0.9257
Echinococcus granulosus chromobox protein 1 0.0081 0.109 0.3789
Loa Loa (eye worm) hypothetical protein 0.0058 0.0707 0.1876
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.3768 1
Trichomonas vaginalis chromobox protein, putative 0.0081 0.109 0.2008
Loa Loa (eye worm) hypothetical protein 0.0018 0.0048 0.0126
Brugia malayi Pre-SET motif family protein 0.0035 0.032 0.032
Schistosoma mansoni hypothetical protein 0.0018 0.0048 0.0153
Schistosoma mansoni bromodomain containing protein 0.0073 0.0967 0.3109
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.032 0.1029
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.065 0.209
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.023 0.5
Echinococcus granulosus chromobox protein 1 0.0081 0.109 0.3789
Brugia malayi Bromodomain containing protein 0.0044 0.0483 0.0483
Brugia malayi hypothetical protein 0.0019 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0054 0.065 0.1724
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.032 0.1112
Schistosoma mansoni hypothetical protein 0.0018 0.0048 0.0153
Brugia malayi chromobox protein homolog 3 0.0045 0.0498 0.0498
Echinococcus multilocularis zinc finger protein 0.0023 0.0121 0.0421
Echinococcus multilocularis chromobox protein 1 0.0081 0.109 0.3789
Schistosoma mansoni chromobox protein 0.0081 0.109 0.3507
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0072 0.0233
Echinococcus granulosus histone lysine methyltransferase setb 0.0054 0.065 0.2258
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.032 1
Brugia malayi Heterochromatin protein 1 0.0081 0.109 0.109
Schistosoma mansoni hypothetical protein 0.0018 0.0048 0.0153
Echinococcus granulosus GPCR family 2 0.0018 0.0048 0.0165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.065 0.209
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.3108 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0048 0.0126
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0048 0.0048
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0072 0.0251
Brugia malayi Protein kinase domain containing protein 0.0202 0.3108 0.3108
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0048 0.0165
Echinococcus multilocularis GPCR, family 2 0.0018 0.0048 0.0165
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0179 0.062
Loa Loa (eye worm) hypothetical protein 0.0036 0.0335 0.0888
Plasmodium vivax SET domain protein, putative 0.0035 0.032 1
Schistosoma mansoni hypothetical protein 0.004 0.0402 0.1292
Schistosoma mansoni zinc finger protein 0.0018 0.0038 0.0124
Loa Loa (eye worm) hypothetical protein 0.0029 0.023 0.061
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0048 0.054 0.1739
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0072 0.0233
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0142 0.0376
Loa Loa (eye worm) hypothetical protein 0.0045 0.0485 0.1286
Brugia malayi hypothetical protein 0.0029 0.023 0.023
Echinococcus multilocularis Cyclin dependent kinase 2 associated protein 0.0188 0.2877 1
Brugia malayi Pre-SET motif family protein 0.0242 0.3768 0.3768
Loa Loa (eye worm) hypothetical protein 0.005 0.0567 0.1506
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0707 0.0707
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0048 0.0165
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0707 0.0707

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.3 uM Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29 cells ChEMBL. 18547806
IC50 (binding) Inhibition of Cdk1 ChEMBL. 18547806
IC50 (binding) = 0.009 uM Inhibition of Chk1 ChEMBL. 18547806

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18547806

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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