Detailed information for compound 321069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.034 | Formula: C29H31ClN4O3
  • H donors: 2 H acceptors: 3 LogP: 3.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CC[N+](CC1)([O-])c1ccccc1)NC(=O)C1NCc2c(C1)cccc2
  • InChi: 1S/C29H31ClN4O3/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)33-14-16-34(37,17-15-33)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
  • InChiKey: HLDGGCOHIFITNC-SSYAZFEXSA-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
Giardia lamblia DINP protein human, muc B family 0.0064 0.1853 0.4651
Giardia lamblia Kinase, PLK 0.0102 0.3681 1
Onchocerca volvulus 0.0036 0.0507 0.1378
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0057 0.151 0.4101
Brugia malayi beta-lactamase family protein 0.0036 0.0507 0.1364
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.1853 0.4856
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2045 0.5555
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0934 0.2034
Echinococcus granulosus caspase 2 0.0029 0.0128 0.0344
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2045 0.5555
Brugia malayi RNA binding protein 0.0068 0.2045 0.5499
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0507 0.0957
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0507 0.0957
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Loa Loa (eye worm) hypothetical protein 0.0029 0.0128 0.0348
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0507 0.0957
Trypanosoma brucei unspecified product 0.0039 0.0652 0.1474
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.3681 0.9899
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.3681 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0507 0.1364
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.3681 1
Toxoplasma gondii cell-cycle-associated protein kinase, putative 0.012 0.4572 1
Trypanosoma brucei polo-like protein kinase 0.0102 0.3681 1
Schistosoma mansoni caspase-7 (C14 family) 0.0029 0.0128 0.0348
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0619 0.1666
Schistosoma mansoni chromobox protein 0.0075 0.2374 0.6449
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0619 0.1682
Echinococcus granulosus dna polymerase eta 0.0085 0.2836 0.7627
Trypanosoma brucei DNA polymerase IV, putative 0.0086 0.2895 0.7786
Brugia malayi ImpB/MucB/SamB family protein 0.0057 0.151 0.406
Trypanosoma brucei DNA polymerase eta, putative 0.0085 0.2836 0.7622
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3681 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.2836 0.7705
Echinococcus multilocularis histone lysine N methyltransferase NSD3 0.0035 0.0452 0.1217
Loa Loa (eye worm) hypothetical protein 0.0042 0.078 0.2118
Echinococcus multilocularis peregrin 0.0042 0.076 0.2043
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0995 0.2441
Leishmania major DNA polymerase eta, putative 0.0045 0.093 0.2258
Brugia malayi PHD-finger family protein 0.0031 0.0264 0.071
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.3681 0.9899
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0029 0.0128 0.0344
Schistosoma mansoni caspase-7 (C14 family) 0.0029 0.0128 0.0348
Trypanosoma cruzi DNA polymerase eta, putative 0.0085 0.2836 0.7622
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1197 0.2697
Echinococcus multilocularis chromobox protein 1 0.0075 0.2374 0.6385
Onchocerca volvulus 0.0036 0.0507 0.1378
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Echinococcus granulosus histone lysine N methyltransferase NSD3 0.0035 0.0452 0.1217
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0103 0.3719 1
Echinococcus multilocularis dna polymerase eta 0.0085 0.2836 0.7627
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0995 0.2441
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0264 0.028
Plasmodium falciparum MO15-related protein kinase 0.0129 0.4982 1
Echinococcus granulosus peregrin 0.0042 0.076 0.2043
Brugia malayi beta-lactamase family protein 0.0036 0.0507 0.1364
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0186 0.0146
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.3681 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0507 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Trichomonas vaginalis esterase, putative 0.0036 0.0507 0.0957
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.0264 0.0717
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0583 0.1569
Schistosoma mansoni DNA polymerase eta 0.0085 0.2836 0.7705
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0507 0.1378
Leishmania major DNA polymerase kappa, putative 0.0064 0.1853 0.4856
Echinococcus granulosus chromobox protein 1 0.0075 0.2374 0.6385
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Schistosoma mansoni SET domain protein 0.0035 0.0452 0.1229
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0264 0.0306
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0995 0.2441
Brugia malayi ImpB/MucB/SamB family protein 0.0085 0.2836 0.7627
Schistosoma mansoni hypothetical protein 0.0031 0.0264 0.0717
Mycobacterium ulcerans DNA polymerase IV 0.0086 0.2895 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2045 0.5555
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.4091 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Brugia malayi beta-lactamase 0.0036 0.0507 0.1364
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0086 0.2895 0.6981
Trichomonas vaginalis chromobox protein, putative 0.0075 0.2374 0.5668
Brugia malayi jmjC domain containing protein 0.0103 0.3719 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.078 0.1644
Schistosoma mansoni terminal deoxycytidyl transferase 0.0057 0.151 0.4101
Echinococcus multilocularis caspase 8 0.0029 0.0128 0.0344
Brugia malayi jmjC domain containing protein 0.0038 0.0583 0.1569
Trypanosoma cruzi DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Mycobacterium leprae Probable lipase LipE 0.0036 0.0507 0.5
Brugia malayi Heterochromatin protein 1 0.0075 0.2374 0.6385
Trypanosoma cruzi DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0186 0.0146
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0507 0.1378
Onchocerca volvulus 0.0036 0.0507 0.1378
Echinococcus multilocularis chromobox protein 1 0.0075 0.2374 0.6385
Echinococcus multilocularis caspase 0.0029 0.0128 0.0344
Schistosoma mansoni kinase 0.0052 0.1262 0.3428
Echinococcus granulosus chromobox protein 1 0.0075 0.2374 0.6385
Brugia malayi polk-prov protein 0.0046 0.0988 0.2658
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.1881 0.5109
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0264 0.071
Schistosoma mansoni hypothetical protein 0.0039 0.0619 0.1682
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0507 0.0957
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Onchocerca volvulus Cell death protein 3 homolog 0.0029 0.0128 0.0348
Loa Loa (eye worm) hypothetical protein 0.0031 0.0264 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Onchocerca volvulus Alhambra homolog 0.0031 0.0264 0.0717
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3681 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0507 0.0853
Trypanosoma brucei unspecified product 0.0079 0.2551 0.6819
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.093 0.2258
Echinococcus multilocularis caspase 2 0.0029 0.0128 0.0344
Plasmodium falciparum phd finger protein, putative 0.0031 0.0264 0.028
Schistosoma mansoni chromobox protein 0.0075 0.2374 0.6449
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0507 0.1364
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0988 0.2422
Trichomonas vaginalis DNA polymerase eta, putative 0.0086 0.2895 0.6981
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0507 0.1067
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.3681 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Loa Loa (eye worm) hypothetical protein 0.0046 0.0988 0.2685
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0057 0.151 0.406
Trypanosoma brucei DNA polymerase IV, putative 0.0086 0.2895 0.7786
Trichomonas vaginalis chromobox protein, putative 0.0075 0.2374 0.5668
Brugia malayi hypothetical protein 0.0039 0.0619 0.1666
Entamoeba histolytica deoxycytidyl transferase, putative 0.0057 0.151 0.2908
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.3681 0.9899
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0507 0.0781
Echinococcus granulosus caspase 8 0.0029 0.0128 0.0344
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0583 0.1569
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Loa Loa (eye worm) hypothetical protein 0.0029 0.0128 0.0348
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0507 0.1364
Echinococcus granulosus tar DNA binding protein 0.0068 0.2045 0.5499
Trypanosoma cruzi DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Loa Loa (eye worm) hypothetical protein 0.0033 0.034 0.0924
Echinococcus granulosus dna polymerase kappa 0.0086 0.2895 0.7784
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0583 0.1585
Trypanosoma cruzi DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Loa Loa (eye worm) beta-lactamase 0.0036 0.0507 0.1378
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.2045 0.5499
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0583 0.1585
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0507 0.1378
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0859 0.2309
Echinococcus granulosus caspase 0.0029 0.0128 0.0344
Brugia malayi chromobox protein homolog 3 0.0042 0.078 0.2097
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.2374 0.6449
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0583 0.1585
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1197 0.2697
Loa Loa (eye worm) TAR-binding protein 0.0068 0.2045 0.5555
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0064 0.1853 0.1418
Schistosoma mansoni jumonji domain containing protein 0.0082 0.2697 0.7325
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3681 0.8966
Echinococcus multilocularis tar DNA binding protein 0.0068 0.2045 0.5499
Brugia malayi Cell death protein 3 precursor 0.0029 0.0128 0.0344
Schistosoma mansoni caspase-3 (C14 family) 0.0029 0.0128 0.0348
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.2045 0.5555
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0988 0.2422
Trypanosoma brucei DNA polymerase IV, putative 0.0079 0.2551 0.6819
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0859 0.2309
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2045 0.5555
Trypanosoma brucei unspecified product 0.0039 0.0652 0.1474
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0029 0.0128 0.0344
Leishmania major DNA polymerase eta, putative 0.0085 0.2836 0.7622
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0507 0.0957
Onchocerca volvulus 0.0033 0.034 0.0924
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.078 0.1644
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0934 0.2537
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.3681 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0129 0.4982 1
Echinococcus multilocularis dna polymerase kappa 0.0086 0.2895 0.7784
Brugia malayi TAR-binding protein 0.0068 0.2045 0.5499
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0057 0.151 0.406
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0507 0.1067
Mycobacterium tuberculosis Conserved hypothetical protein 0.0057 0.151 0.1056
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.078 0.2118
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0934 0.2034
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.093 0.1805
Loa Loa (eye worm) hypothetical protein 0.0054 0.1349 0.3664
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0029 0.0128 0.0348
Loa Loa (eye worm) RNA binding protein 0.0068 0.2045 0.5555
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0103 0.3719 1
Mycobacterium ulcerans DNA polymerase IV 0.0086 0.2895 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0057 0.151 0.4101
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.0264 0.0306
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.0264 0.0717
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0029 0.0128 0.0344
Leishmania major hypothetical protein, conserved 0.0036 0.0507 0.1067
Brugia malayi Bromodomain containing protein 0.0031 0.0264 0.071
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.0264 0.071
Loa Loa (eye worm) hypothetical protein 0.0036 0.0507 0.1378
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2045 0.5555
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0619 0.1666
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0507 0.1067
Trypanosoma brucei DNA polymerase kappa, putative 0.0086 0.2895 0.7786
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0064 0.1853 0.4856

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 35 uM Binding affinity towards Melanocortin 3 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 35 uM Binding affinity towards Melanocortin 3 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 36 uM Binding affinity towards Melanocortin 1 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 36 uM Binding affinity towards Melanocortin 1 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 94 uM Binding affinity towards Melanocortin 5 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 94 uM Binding affinity towards Melanocortin 5 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 169 uM Binding affinity towards Melanocortin 4 receptor using [125I]-NDP-MSH ChEMBL. 15317471
Ki (binding) = 169 uM Binding affinity towards Melanocortin 4 receptor using [125I]-NDP-MSH ChEMBL. 15317471

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.