Detailed information for compound 1655449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 590.972 | Formula: C29H34Cl3N5O2
  • H donors: 3 H acceptors: 3 LogP: 7.17 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCNC(=O)NCC1CCC(CC1)CNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
  • InChi: 1S/C29H34Cl3N5O2/c1-3-14-33-29(39)35-17-20-6-4-19(5-7-20)16-34-28(38)26-18(2)27(21-8-10-22(30)11-9-21)37(36-26)25-13-12-23(31)15-24(25)32/h8-13,15,19-20H,3-7,14,16-17H2,1-2H3,(H,34,38)(H2,33,35,39)
  • InChiKey: LBIRZUJTPQXLNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium vivax thymidylate kinase, putative 0.0365 0.3803 0.3788
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 0.1293 0.34
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0085 0.0163
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0211 0.2044 0.5346
Entamoeba histolytica Thymidylate kinase, putative 0.0365 0.3803 1
Leishmania major thymidylate kinase-like protein 0.0365 0.3803 0.6755
Plasmodium vivax DNA topoisomerase II, putative 0.0211 0.2044 0.2025
Schistosoma mansoni P2X receptor subunit 0.0884 0.9763 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0365 0.3803 0.3788
Loa Loa (eye worm) hypothetical protein 0.0038 0.0052 0.0137
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Trypanosoma brucei DNA topoisomerase III, putative 0.0065 0.036 0.0601
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0388 0.0398
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0085 0.0163
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.007 0.0083
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0905 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0211 0.2044 0.5346
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0232 0.228 0.2316
Brugia malayi hypothetical protein 0.0251 0.2494 0.656
Loa Loa (eye worm) hypothetical protein 0.0146 0.1293 0.34
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.007 0.0083
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0211 0.2044 0.2075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0232 0.228 0.2335
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0065 0.036 0.089
Brugia malayi DNA topoisomerase III beta-1 0.0065 0.036 0.0947
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.007 0.0047
Trypanosoma cruzi thymidylate kinase, putative 0.0365 0.3803 0.6755
Loa Loa (eye worm) thymidylate kinase 0.0365 0.3803 1
Leishmania major mitochondrial DNA topoisomerase II 0.0523 0.5618 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0065 0.036 0.0601
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.007 0.0123
Trypanosoma cruzi DNA topoisomerase II, putative 0.0147 0.1302 0.2285
Giardia lamblia CDC8 0.0365 0.3803 1
Echinococcus multilocularis p2X purinoceptor 4 0.0884 0.9763 1
Plasmodium vivax DNA topoisomerase 3, putative 0.0065 0.036 0.0337
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0024 0.0062
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0065 0.036 0.089
Schistosoma mansoni DNA topoisomerase II 0.0211 0.2044 0.2094
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0065 0.036 0.089
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Onchocerca volvulus 0.0146 0.1293 0.3359
Brugia malayi DNA topoisomerase III 0.0065 0.036 0.0947
Echinococcus granulosus chromobox protein 1 0.0068 0.0393 0.0379
Echinococcus multilocularis rho GTPase activating protein 20 0.0065 0.036 0.0346
Leishmania major hypothetical protein, conserved 0.0143 0.126 0.2211
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Brugia malayi thymidylate kinase 0.0365 0.3803 1
Onchocerca volvulus 0.0051 0.0205 0.0479
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.2494 0.2537
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.025 0.249 0.6547
Loa Loa (eye worm) norepinephrine transporter 0.0146 0.1293 0.34
Echinococcus granulosus p2X purinoceptor 4 0.0884 0.9763 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0065 0.036 0.0292
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0052 0.0076
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0211 0.2044 0.5375
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0065 0.036 0.0369
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0211 0.2044 0.5346
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.007 0.0083
Treponema pallidum thymidylate kinase (tmk) 0.0365 0.3803 0.3759
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.025 0.249 0.6547
Echinococcus multilocularis p2X purinoceptor 4 0.0884 0.9763 1
Trypanosoma brucei DNA topoisomerase ii 0.0523 0.5618 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0052 0.0076
Schistosoma mansoni hypothetical protein 0.0365 0.3803 0.3895
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0065 0.036 0.0346
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.007 0.0047
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0905 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0388 0.0398
Leishmania major DNA topoisomerase III, putative 0.0065 0.036 0.0601
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Onchocerca volvulus Putative thymidylate kinase 0.0365 0.3803 1
Schistosoma mansoni thymidylate kinase 0.0365 0.3803 0.3895
Trypanosoma cruzi thymidylate kinase, putative 0.0365 0.3803 0.6755
Trypanosoma brucei DNA topoisomerase IA, putative 0.0065 0.036 0.0601
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0232 0.228 0.2335
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0905 1 1
Schistosoma mansoni P2X receptor subunit 0.0884 0.9763 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2494 0.656
Brugia malayi beta-lactamase family protein 0.0035 0.0024 0.0062
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0388 0.0398
Trypanosoma cruzi DNA topoisomerase II, putative 0.0147 0.1302 0.2285
Plasmodium vivax DNA gyrase subunit B, putative 0.0905 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0065 0.036 0.0601
Echinococcus granulosus serotonin transporter 0.0146 0.1293 0.1303
Echinococcus granulosus p2X purinoceptor 4 0.0884 0.9763 1
Schistosoma mansoni chromobox protein 0.0068 0.0393 0.0402
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0177 0.0465
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0232 0.228 0.5994
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0388 0.1021
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1604 0.4181
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0024 0.0062
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0147 0.1302 0.2285
Trypanosoma cruzi DNA topoisomerase III, putative 0.0065 0.036 0.0601
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0177 0.0465
Onchocerca volvulus 0.0065 0.036 0.089
Leishmania major DNA topoisomerase III, putative 0.0065 0.036 0.0601
Loa Loa (eye worm) DNA topoisomerase III 0.0065 0.036 0.0947
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0147 0.1302 0.2285
Leishmania major DNA topoisomerase 1A 0.0065 0.036 0.0601
Echinococcus multilocularis serotonin transporter 0.0146 0.1293 0.1303
Giardia lamblia DNA topoisomerase III 0.0065 0.036 0.0777
Giardia lamblia DNA topoisomerase II 0.0183 0.1718 0.4416
Echinococcus granulosus geminin 0.0166 0.1518 0.1535
Mycobacterium ulcerans DNA gyrase subunit B 0.0905 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0232 0.228 0.5994
Brugia malayi beta-lactamase family protein 0.0035 0.0024 0.0062
Plasmodium falciparum DNA topoisomerase 2 0.0211 0.2044 0.1988
Echinococcus granulosus tar DNA binding protein 0.0067 0.0388 0.0375
Giardia lamblia DNA topoisomerase III 0.0065 0.036 0.0777
Trypanosoma brucei thymidylate kinase, putative 0.0365 0.3803 0.6755
Trichomonas vaginalis thymidylate kinase, putative 0.0365 0.3803 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0211 0.2044 0.5346
Echinococcus multilocularis geminin 0.0166 0.1518 0.1535
Echinococcus multilocularis chromobox protein 1 0.0068 0.0393 0.0379
Brugia malayi TAR-binding protein 0.0067 0.0388 0.1021
Chlamydia trachomatis thymidylate kinase 0.0365 0.3803 0.3571
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Schistosoma mansoni hypothetical protein 0.0166 0.1518 0.1555
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.221 0.2191
Mycobacterium ulcerans thymidylate kinase 0.0365 0.3803 0.3788
Brugia malayi Probable DNA topoisomerase II 0.0211 0.2044 0.5375
Leishmania major DNA topoisomerase ii 0.0147 0.1302 0.2285
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.007 0.0184
Chlamydia trachomatis DNA gyrase subunit B 0.0593 0.6426 0.6292
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.007 0.0048
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.007 0.0047
Trypanosoma cruzi DNA topoisomerase III, putative 0.0065 0.036 0.0601
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.007 0.0048
Trypanosoma brucei thymidylate kinase, putative 0.0365 0.3803 0.6755
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0211 0.2044 0.2075
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0024 0.0024
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0232 0.228 0.2316
Schistosoma mansoni P2X receptor subunit 0.0884 0.9763 1
Echinococcus granulosus thymidylate kinase 0.0365 0.3803 0.388
Toxoplasma gondii exonuclease III APE 0.0039 0.007 0.0083
Echinococcus multilocularis chromobox protein 1 0.0068 0.0393 0.0379
Loa Loa (eye worm) RNA binding protein 0.0067 0.0388 0.1021
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Schistosoma mansoni chromobox protein 0.0068 0.0393 0.0402
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0312 0.3192 0.8384
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0523 0.5618 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0211 0.2044 0.5375
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0065 0.036 0.0292
Schistosoma mansoni thymidylate kinase 0.0365 0.3803 0.3895
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Schistosoma mansoni ap endonuclease 0.0039 0.007 0.0072
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0065 0.036 0.0346
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.2494 0.2537
Schistosoma mansoni ap endonuclease 0.0039 0.007 0.0072
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1502 0.3912
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0388 0.0398
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0177 0.0465
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 0.1293 0.1324
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0024 0.0024
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0143 0.126 0.2211
Loa Loa (eye worm) hypothetical protein 0.0147 0.1302 0.3423
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.1293 0.1324
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0388 0.0375
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.1293 0.34
Schistosoma mansoni hypothetical protein 0.0166 0.1518 0.1555
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.1502 0.3912
Loa Loa (eye worm) serotonin transporter b 0.0146 0.1293 0.34
Echinococcus granulosus p2X purinoceptor 4 0.0884 0.9763 1
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.007 0.0123
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0065 0.036 0.0601
Brugia malayi RNA binding protein 0.0067 0.0388 0.1021
Brugia malayi chromobox protein homolog 3 0.0038 0.0052 0.0137
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0388 0.0398
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0205 0.0538
Toxoplasma gondii DNA topoisomerase 2, putative 0.0211 0.2044 0.3611
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0388 0.1021
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0065 0.036 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0052 0.0076
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1604 0.4181
Schistosoma mansoni P2X receptor subunit 0.0884 0.9763 1
Schistosoma mansoni hypothetical protein 0.0051 0.0205 0.021
Loa Loa (eye worm) hypothetical protein 0.0147 0.1302 0.3423
Brugia malayi Heterochromatin protein 1 0.0068 0.0393 0.1032
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Plasmodium falciparum DNA gyrase subunit B 0.0905 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0388 0.1021
Echinococcus multilocularis p2X purinoceptor 4 0.0884 0.9763 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Treponema pallidum DNA topoisomerase I (topA) 0.0065 0.036 0.0292
Loa Loa (eye worm) hypothetical protein 0.0146 0.1293 0.34
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0065 0.036 0.0947
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0143 0.126 0.2211
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0523 0.5618 1
Schistosoma mansoni survival motor neuron protein 0.0051 0.0205 0.021
Entamoeba histolytica DNA topoisomerase III, putative 0.0065 0.036 0.0777
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0393 0.0976
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0365 0.3803 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0211 0.2044 0.5288
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0232 0.228 0.2316
Plasmodium falciparum thymidylate kinase 0.0365 0.3803 0.3759
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.007 0.0184
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.007 0.0083
Toxoplasma gondii thymidylate kinase 0.0365 0.3803 0.6755
Loa Loa (eye worm) TOPoisomerase family member 0.0211 0.2044 0.5375
Brugia malayi GRF zinc finger family protein 0.0065 0.036 0.0947
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0393 0.0976
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0365 0.3803 0.3759
Toxoplasma gondii DNA topoisomerase family protein 0.0065 0.036 0.0601
Echinococcus granulosus chromobox protein 1 0.0068 0.0393 0.0379
Loa Loa (eye worm) hypothetical protein 0.0049 0.0177 0.0465
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Entamoeba histolytica DNA topoisomerase III, putative 0.0065 0.036 0.0777
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0065 0.036 0.0601
Echinococcus multilocularis thymidylate kinase 0.0365 0.3803 0.388
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0523 0.5618 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 0.1293 0.1231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0232 0.228 0.2335
Loa Loa (eye worm) beta-lactamase 0.0035 0.0024 0.0062
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0393 0.1032
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0085 0.0163
Trichomonas vaginalis thymidylate kinase, putative 0.0365 0.3803 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1293 0.34
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0065 0.036 0.0346
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0232 0.228 0.2316
Brugia malayi beta-lactamase 0.0035 0.0024 0.0062
Trypanosoma brucei DNA topoisomerase III, putative 0.0065 0.036 0.0601
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.249 0.6525
Loa Loa (eye worm) hypothetical protein 0.0035 0.0024 0.0062
Mycobacterium ulcerans DNA topoisomerase I 0.0065 0.036 0.0337

Activities

Activity type Activity value Assay description Source Reference
Ke (functional) = 486 nM Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-expressing Galphaq16 assessed as inhibition of CP55940-induced intracellular calcium mobilization by fluorometry ChEMBL. 22372835

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.