Detailed information for compound 402515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1471.7 | Formula: C67H110N18O19
  • H donors: 15 H acceptors: 18 LogP: -9.63 Rotable bonds: 54
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)OC)CC(C)(C)C)Cc1ccc(cc1)O)CCCN=C(N)N)C1CCN(CC1)C(=N)N)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
  • InChi: 1S/C67H110N18O19/c1-66(2,3)34-46(63(103)104-7)77-60(100)55(67(4,5)6)79-56(96)45(33-40-17-19-42(86)20-18-40)76-57(97)47-15-11-25-84(47)62(102)44(14-10-24-73-64(69)70)75-59(99)54(41-21-27-83(28-22-41)65(71)72)78-58(98)48-16-12-26-85(48)61(101)43(13-8-9-23-68)74-49(87)35-81(37-51(90)91)31-29-80(36-50(88)89)30-32-82(38-52(92)93)39-53(94)95/h17-20,41,43-48,54-55,86H,8-16,21-39,68H2,1-7H3,(H3,71,72)(H,74,87)(H,75,99)(H,76,97)(H,77,100)(H,78,98)(H,79,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,69,70,73)/t43-,44-,45-,46-,47-,48-,54-,55+/m0/s1
  • InChiKey: LXZPFXPCUOYUIX-KZNLTNKVSA-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 neurotensin receptor 1 (high affinity) Starlite/ChEMBL References

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
Mycobacterium leprae probable zinc metalloprotease 0.0091 0.0416 0.5
Schistosoma mansoni tar DNA-binding protein 0.0114 0.0598 0.4494
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0774 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0052 0.0103 0.1326
Loa Loa (eye worm) hypothetical protein 0.0067 0.0227 0.051
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0052 0.0103 0.1326
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0046 0.0057 0.0029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7949
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.0338 0.0286
Schistosoma mansoni tar DNA-binding protein 0.0114 0.0598 0.4494
Echinococcus multilocularis tar DNA binding protein 0.0114 0.0598 0.0547
Toxoplasma gondii peptidase family M13 protein 0.0091 0.0416 0.4652
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0062 0.0182 0.0555
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.0236 0.3046
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0062 0.0182 0.0555
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0599 0.445 1
Entamoeba histolytica protein kinase rad3, putative 0.0062 0.0182 0.1185
Brugia malayi RNA binding protein 0.0114 0.0598 0.1238
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0544 0.7036
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0107 0.0544 0.4051
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0115 0.0603 0.1837
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0198 0.1265 0.1218
Trichomonas vaginalis PIKK family atypical protein kinase 0.0118 0.0633 0.8179
Loa Loa (eye worm) hypothetical protein 0.0045 0.005 0.0113
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0052 0.0103 0.0313
Echinococcus granulosus endothelin converting enzyme 1 0.0091 0.0416 0.0365
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0136 0.0774 0.0724
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Loa Loa (eye worm) phosphatidylinositol 3 0.0107 0.0544 0.1223
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0323 0.4175
Schistosoma mansoni hypothetical protein 0.0079 0.0317 0.2178
Loa Loa (eye worm) hypothetical protein 0.009 0.0405 0.091
Entamoeba histolytica hypothetical protein 0.0062 0.0182 0.1185
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0095 0.0449 0.5167
Trypanosoma cruzi target of rapamycin kinase 3 0.0127 0.0703 0.2143
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.009 0.0405 0.0799
Loa Loa (eye worm) peptidase family M13 containing protein 0.0067 0.0227 0.051
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0136 0.0774 0.0785
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0091 0.0416 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0774 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.0703 0.9088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.0703 0.9088
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0107 0.0544 0.6981
Schistosoma mansoni tar DNA-binding protein 0.0114 0.0598 0.4494
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0198 0.1265 1
Brugia malayi Peptidase family M13 containing protein 0.0091 0.0416 0.0825
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0057 0.0029
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0085 0.0367 0.475
Schistosoma mansoni tar DNA-binding protein 0.0114 0.0598 0.4494
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.0054 0.0692
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0182 0.2354
Echinococcus multilocularis expressed conserved protein 0.0079 0.0317 0.0265
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0323 0.4175
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0198 0.1265 0.1218
Giardia lamblia GTOR 0.0136 0.0774 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0054 0.012
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0091 0.0416 0.2993
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0544 0.7036
Loa Loa (eye worm) pigment dispersing factor receptor c 0.009 0.0405 0.091
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0084 0.0356 0.0304
Loa Loa (eye worm) phosphatidylinositol 3 0.0179 0.1111 0.2498
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0136 0.0774 0.1638
Brugia malayi RNA recognition motif domain containing protein 0.0114 0.0598 0.1238
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.0703 0.9088
Brugia malayi latrophilin 2 splice variant baaae 0.0061 0.0179 0.0285
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0127 0.0703 0.0545
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.0703 0.9088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0182 0.2354
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0062 0.0182 0.0129
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0052 0.0103 0.1326
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0136 0.0774 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0227 0.051
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0136 0.0774 1
Schistosoma mansoni hypothetical protein 0.0061 0.0179 0.1036
Entamoeba histolytica hypothetical protein 0.0095 0.0449 0.5167
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7949
Leishmania major hypothetical protein, conserved 0.0475 0.3463 1
Loa Loa (eye worm) RNA binding protein 0.0114 0.0598 0.1344
Schistosoma mansoni fkbp-rapamycin associated protein 0.0062 0.0182 0.1061
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0136 0.0774 0.2358
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0544 0.7036
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0115 0.0603 0.7456
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0107 0.0544 0.0493
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0062 0.0182 0.1185
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0057 0.0029
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0323 0.4175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7945
Mycobacterium ulcerans zinc metalloprotease 0.0091 0.0416 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7945
Loa Loa (eye worm) hypothetical protein 0.0081 0.0338 0.076
Echinococcus granulosus expressed conserved protein 0.0079 0.0317 0.0265
Loa Loa (eye worm) hypothetical protein 0.0061 0.0179 0.0402
Brugia malayi TAR-binding protein 0.0114 0.0598 0.1238
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1297 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7949
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Loa Loa (eye worm) TAR-binding protein 0.0114 0.0598 0.1344
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0115 0.0603 0.7793
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0069 0.0236 0.1064
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0544 0.7036
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0774 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0046 0.0057 0.0029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0118 0.0633 0.8179
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0411 0.5318
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.0341 0.4405
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0062 0.0182 0.0129
Loa Loa (eye worm) hypothetical protein 0.0091 0.0416 0.0935
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0182 0.0292
Echinococcus multilocularis endothelin converting enzyme 1 0.0091 0.0416 0.0365
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0085 0.0367 0.475
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0136 0.0774 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0107 0.0544 0.1659
Onchocerca volvulus 0.0045 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0107 0.0544 0.1659
Trichomonas vaginalis PIKK family atypical protein kinase 0.0088 0.0394 0.5097
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0136 0.0774 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0107 0.0544 0.6981
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Brugia malayi Calcitonin receptor-like protein seb-1 0.009 0.0405 0.0799
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0066 0.0214 0.2504
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0083 0.0353 0.0682
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.0703 0.9088
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0136 0.0774 0.0724
Schistosoma mansoni neprilysin-2 (M13 family) 0.0046 0.0057 0.0029
Echinococcus granulosus tar DNA binding protein 0.0114 0.0598 0.0547
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0062 0.0182 0.221
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0107 0.0544 0.0493
Loa Loa (eye worm) hypothetical protein 0.0091 0.0416 0.0935
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0136 0.0774 0.2358
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Loa Loa (eye worm) peptidase family M13 containing protein 0.0067 0.0227 0.051
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Trypanosoma cruzi hypothetical protein, conserved 0.0452 0.3281 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0052 0.0103 0.1163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0603 0.1249
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0544 0.1116
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.0685 0.8857
Loa Loa (eye worm) hypothetical protein 0.0069 0.0236 0.0529
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0092 0.0421 0.4742
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0062 0.0184 0.122
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0136 0.0774 0.5944
Brugia malayi SH2 domain containing protein 0.0328 0.2301 0.5111
Loa Loa (eye worm) hypothetical protein 0.0067 0.0227 0.051
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0115 0.0603 0.7793
Loa Loa (eye worm) hypothetical protein 0.0067 0.0227 0.051
Loa Loa (eye worm) phosphatidylinositol 3 0.0136 0.0774 0.1738
Echinococcus multilocularis serine protein kinase ATM 0.0062 0.0182 0.0129
Echinococcus granulosus serine protein kinase ATM 0.0062 0.0182 0.0129
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0182 0.0292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.0615 0.7945
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0136 0.0774 0.0785
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0182 0.2354
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0084 0.0356 0.0304
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0052 0.0103 0.0112
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.0338 0.0286
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0115 0.0603 0.1837
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0077 0.0306 0.3845
Loa Loa (eye worm) hypothetical protein 0.0328 0.2301 0.517
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0544 0.7036
Brugia malayi Angiotensin-converting enzyme family protein 0.0599 0.445 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.024 0.0538
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0114 0.0598 0.1344
Loa Loa (eye worm) hypothetical protein 0.0062 0.0182 0.0409
Toxoplasma gondii target of rapamycin (TOR), putative 0.0125 0.0685 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0052 0.0103 0.0405
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0062 0.0182 0.1061
Schistosoma mansoni tar DNA-binding protein 0.0114 0.0598 0.4494
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0127 0.0703 0.9074
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0091 0.0416 0.0825
Loa Loa (eye worm) hypothetical protein 0.0091 0.0416 0.0935
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0115 0.0603 0.7793
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0081 0.0338 0.0647

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.7 nM Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide ChEMBL. 12852770
IC50 (binding) = 21.7 nM Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide ChEMBL. 12852770

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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