Detailed information for compound 1063251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.075 | Formula: C24H31ClN8S
  • H donors: 3 H acceptors: 4 LogP: 4.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2csc(n2)c2ccccc2)c2c(n1)n(cn2)C(C)C.Cl
  • InChi: 1S/C24H30N8S.ClH/c1-15(2)32-14-27-20-21(26-12-19-13-33-23(28-19)16-6-4-3-5-7-16)30-24(31-22(20)32)29-18-10-8-17(25)9-11-18;/h3-7,13-15,17-18H,8-12,25H2,1-2H3,(H2,26,29,30,31);1H/t17-,18-;
  • InChiKey: UOBJMFWSKCGAJJ-YHSIFKNPSA-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 cyclin E2 Starlite/ChEMBL References
Homo sapiens cyclin A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia G2/mitotic-specific cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.0757 0.4749
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0279 0.0671 0.8431
Trichomonas vaginalis PIKK family atypical protein kinase 0.0292 0.0719 0.45
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0734 0.2288 0.2221
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0338 0.0881 0.2507
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.0671 0.4187
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0203 0.0404 0.2147
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.0757 0.4749
Entamoeba histolytica protein kinase rad3, putative 0.0165 0.0267 0.0908
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.0757 0.4749
Trichomonas vaginalis conserved hypothetical protein 0.0114 0.0086 0.0387
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2908 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0291 0.0716 0.8994
Loa Loa (eye worm) hypothetical protein 0.0165 0.0267 0.0939
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0165 0.0267 0.1226
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.0671 0.4187
Loa Loa (eye worm) cytochrome P450 family protein 0.013 0.0143 0.0296
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0128 0.0138 0.0724
Entamoeba histolytica hypothetical protein 0.0455 0.1298 0.8126
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0303 0.0758 0.9519
Trypanosoma cruzi target of rapamycin kinase 3 0.0303 0.0758 0.2116
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0314 0.0796 0.4608
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0314 0.0796 0.4797
Trichomonas vaginalis PIKK family atypical protein kinase 0.0178 0.0312 0.1858
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0182 0.0329 0.4128
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0128 0.0138 0.0159
Trichomonas vaginalis PIKK family atypical protein kinase 0.0314 0.0796 0.4999
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.034 0.0888 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0182 0.0329 0.0762
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0204 0.0405 0.2462
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0314 0.0796 0.0716
Loa Loa (eye worm) hypothetical protein 0.0114 0.0087 0.0008
Trichomonas vaginalis PIKK family atypical protein kinase 0.02 0.0392 0.2377
Echinococcus granulosus serine protein kinase ATM 0.0182 0.0329 0.0245
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.0405 0.1874
Brugia malayi Cytochrome P450 family protein 0.013 0.0143 0.0387
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0338 0.0881 0.3613
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0244 0.0548 0.2873
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0128 0.0138 0.0052
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0463 0.1325 0.8312
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0319 0.0816 0.0736
Echinococcus multilocularis serine protein kinase ATM 0.0182 0.0329 0.0245
Trichomonas vaginalis PIKK family atypical protein kinase 0.0206 0.0413 0.2515
Toxoplasma gondii FATC domain-containing protein 0.0182 0.0329 0.3129
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0314 0.0796 0.2237
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0344 0.2065
Trichomonas vaginalis PIKK family atypical protein kinase 0.0314 0.0796 0.4999
Loa Loa (eye worm) hypothetical protein 0.0319 0.0816 0.3774
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0128 0.0138 0.035
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0734 0.2288 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0128 0.0138 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0289 0.0709 0.4436
Trichomonas vaginalis PIKK family atypical protein kinase 0.029 0.0709 0.4437
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0314 0.0796 0.2237
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0204 0.0405 0.1004
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0128 0.0138 0.0159
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0338 0.0881 0.2507
Toxoplasma gondii target of rapamycin (TOR), putative 0.03 0.0748 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.0671 0.4187
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0455 0.1298 0.8126
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0734 0.2288 0.2221
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0128 0.0138 0.0724
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0128 0.0138 0.0724
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0182 0.0329 0.1103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0165 0.0267 0.1566
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.0757 0.4749
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0128 0.0138 0.0052
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0338 0.0881 0.5374
Trichomonas vaginalis PIKK family atypical protein kinase 0.0289 0.0709 0.4436
Loa Loa (eye worm) phosphatidylinositol 3 0.0659 0.202 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0136 0.0164 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Trypanosoma cruzi hypothetical protein, conserved 0.1007 0.3254 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0128 0.0138 0.0052
Loa Loa (eye worm) phosphatidylinositol 3 0.0291 0.0716 0.3258
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0314 0.0796 0.4608
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0178 0.0312 0.1222
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0314 0.0796 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.029 0.0709 0.4437
Entamoeba histolytica hypothetical protein 0.0182 0.0329 0.1336
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0193 0.0365 0.4591
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0531 0.1566 0.4669
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0128 0.0138 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0344 0.2065
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0204 0.0405 0.1451
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Trichomonas vaginalis PIKK family atypical protein kinase 0.029 0.0709 0.4437
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.0757 0.4749
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0165 0.0267 0.0183
Leishmania major hypothetical protein, conserved 0.1075 0.3496 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0128 0.0138 0.1729
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.0671 0.4187
Trichomonas vaginalis PIKK family atypical protein kinase 0.03 0.0748 0.4686
Loa Loa (eye worm) hypothetical protein 0.0211 0.0432 0.1792
Trichomonas vaginalis PIKK family atypical protein kinase 0.0292 0.0719 0.45
Trichomonas vaginalis PIKK family atypical protein kinase 0.0187 0.0344 0.2065
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0314 0.0796 0.0716
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0338 0.0881 0.0802
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0314 0.0796 0.196
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0531 0.1566 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0165 0.0267 0.0183
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0182 0.0329 0.164
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0165 0.0267 0.0568
Leishmania major phosphatidylinositol 3-kinase, putative 0.0279 0.0671 0.1588
Loa Loa (eye worm) hypothetical protein 0.0182 0.0327 0.1247
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0128 0.0138 0.0268
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0319 0.0816 0.4931
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0204 0.0405 0.5093
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0319 0.0816 0.0736
Trichomonas vaginalis PIKK family atypical protein kinase 0.0314 0.0796 0.4999
Loa Loa (eye worm) phosphatidylinositol 3 0.0314 0.0796 0.3672
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0204 0.0405 0.2462
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0415 0.1156 0.7335
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.0405 0.1874
Trichomonas vaginalis PIKK family atypical protein kinase 0.0182 0.0329 0.1964
Trichomonas vaginalis PIKK family atypical protein kinase 0.029 0.0709 0.4437
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0531 0.1566 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0291 0.0716 0.4479
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0204 0.0405 0.2462
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0531 0.1566 0.4669
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0531 0.1566 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0165 0.0267 0.0824
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0136 0.0164 0.0242
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0182 0.0327 0.3103
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0327 0.1953
Trichomonas vaginalis PIKK family atypical protein kinase 0.0289 0.0709 0.4436
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0354 0.2128
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0415 0.1156 0.7335
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0531 0.1566 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0291 0.0716 0.1722
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0314 0.0796 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0314 0.0796 0.196
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0314 0.0796 0.3225
Giardia lamblia GTOR 0.0314 0.0796 0.8679
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0531 0.1566 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0128 0.0138 0.0236
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0303 0.0758 0.1846
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0128 0.0138 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0204 0.0405 0.2159
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0338 0.0881 0.0802
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0128 0.0138 0.0236

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 microM Inhibition of Cdk2/cyclinE ChEMBL. 19854650
IC50 (binding) = 0.7 microM Inhibition of recombinant Cdk2/cyclinA ChEMBL. 19854650

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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