Detailed information for compound 1744318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1307.39 | Formula: C55H79N12O19PS2
  • H donors: 15 H acceptors: 18 LogP: -1.35 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N)CCC2)CC(C)C)C(C)C
  • InChi: 1S/C55H79N12O19PS2/c1-28(2)21-36-50(77)62-37(23-31-10-14-33(15-11-31)86-87(83,84)85)51(78)60-34(16-17-45(72)73)48(75)63-39(24-42(56)69)53(80)66-46(29(3)4)55(82)58-25-43(70)59-35(18-20-88-5)49(76)61-38(22-30-8-12-32(68)13-9-30)52(79)65-40(47(57)74)26-89-27-44(71)67-19-6-7-41(67)54(81)64-36/h8-15,28-29,34-41,46,68H,6-7,16-27H2,1-5H3,(H2,56,69)(H2,57,74)(H,58,82)(H,59,70)(H,60,78)(H,61,76)(H,62,77)(H,63,75)(H,64,81)(H,65,79)(H,66,80)(H,72,73)(H2,83,84,85)/t34-,35-,36-,37-,38-,39-,40-,41-,46-/m0/s1
  • InChiKey: NOPVFRFKBOKXBY-JBSLTYAWSA-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 growth factor receptor-bound protein 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04364 growth factor receptor-binding protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
Loa Loa (eye worm) sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma japonicum Growth factor receptor-bound protein 2, putative Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
Brugia malayi Sex muscle abnormal protein 5 Get druggable targets OG5_131257 All targets in OG5_131257
Schistosoma mansoni growth factor receptor-bound protein Get druggable targets OG5_131257 All targets in OG5_131257
Echinococcus granulosus growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
Echinococcus multilocularis growth factor receptor bound protein 2 Get druggable targets OG5_131257 All targets in OG5_131257
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major hypothetical protein, conserved growth factor receptor-bound protein 2 217 aa 200 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0168 0.0132 0.02
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.093 0.4266 0.647
Schistosoma mansoni fatty acid binding protein 0.093 0.4266 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Onchocerca volvulus Putative nachr subunit 0.0313 0.0915 1
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0313 0.0915 0.1388
Loa Loa (eye worm) hypothetical protein 0.1358 0.6593 0.6593
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0313 0.0915 0.2146
Echinococcus granulosus glycine receptor subunit beta 0.0313 0.0915 0.2146
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0313 0.0915 0.2146
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0313 0.0915 0.1388
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0168 0.0132 0.0308
Echinococcus multilocularis nAChR subunit 0.0168 0.0132 0.0308
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0313 0.0915 0.2146
Entamoeba histolytica hypothetical protein 0.0168 0.0132 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0168 0.0132 0.02
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Onchocerca volvulus 0.0168 0.0132 0.1438
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0168 0.0132 0.0308
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0152 0.0042 0.0042
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Brugia malayi Cation transporter family protein 0.0313 0.0915 0.1388
Onchocerca volvulus 0.0313 0.0915 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Onchocerca volvulus 0.0313 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0313 0.0915 0.2146
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0313 0.0915 0.1388
Onchocerca volvulus 0.0168 0.0132 0.1438
Echinococcus multilocularis nAChR subunit 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0313 0.0915 0.2146
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0313 0.0915 0.1388
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Schistosoma mansoni neurotransmitter gated ion channel 0.0168 0.0132 0.0308
Echinococcus multilocularis fatty acid binding protein FABP2 0.093 0.4266 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0313 0.0915 0.2146
Onchocerca volvulus 0.0313 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Echinococcus granulosus nAChR subunit 0.0313 0.0915 0.2146
Echinococcus multilocularis fatty acid binding protein FABP2 0.093 0.4266 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Brugia malayi excitatory GABA receptor EXP-1A 0.0313 0.0915 0.1388
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0313 0.0915 0.2146
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.0042 0.0098
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0313 0.0915 0.2146
Schistosoma mansoni growth factor receptor-bound protein 0.0152 0.0042 0.0098
Echinococcus granulosus growth factor receptor bound protein 2 0.0152 0.0042 0.0098
Schistosoma mansoni fatty acid binding protein 0.093 0.4266 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0313 0.0915 0.0915
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0313 0.0915 0.1388
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Echinococcus granulosus fatty acid binding protein FABP2 0.093 0.4266 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0313 0.0915 0.0915
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Echinococcus granulosus nAChR subunit 0.0168 0.0132 0.0308
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Echinococcus multilocularis growth factor receptor bound protein 2 0.0152 0.0042 0.0098
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0313 0.0915 0.0915
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Echinococcus granulosus glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0313 0.0915 0.2146
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0313 0.0915 0.2146
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0168 0.0132 0.02
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0313 0.0915 0.1388
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0313 0.0915 0.2146
Loa Loa (eye worm) ACC-1 protein 0.0313 0.0915 0.0915
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Echinococcus multilocularis glycine receptor subunit beta 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Onchocerca volvulus 0.0313 0.0915 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0313 0.0915 0.1388
Loa Loa (eye worm) ACC-1 protein 0.0313 0.0915 0.0915
Echinococcus granulosus glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0168 0.0132 0.02
Echinococcus granulosus fatty acid binding protein FABP2 0.093 0.4266 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0313 0.0915 0.2146
Schistosoma mansoni nAChR subunit 0.0313 0.0915 0.2146
Onchocerca volvulus 0.0313 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Echinococcus granulosus glycine receptor subunit beta 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0313 0.0915 0.1388
Onchocerca volvulus 0.0313 0.0915 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.1358 0.6593 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0313 0.0915 0.2146
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Brugia malayi Cation transporter family protein 0.0313 0.0915 0.1388
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0313 0.0915 0.1388
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0313 0.0915 0.1388
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Loa Loa (eye worm) LGC-31 protein 0.0313 0.0915 0.0915
Brugia malayi Cation transporter family protein 0.0313 0.0915 0.1388
Brugia malayi Sex muscle abnormal protein 5 0.0152 0.0042 0.0064
Echinococcus multilocularis glycine receptor subunit beta 0.0313 0.0915 0.2146
Loa Loa (eye worm) hypothetical protein 0.0168 0.0132 0.0132
Loa Loa (eye worm) GABA receptor subunit 0.0168 0.0132 0.0132
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0313 0.0915 0.2146
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0313 0.0915 0.2146
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.093 0.4266 0.4266
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.0313 0.0915 0.0915
Loa Loa (eye worm) hypothetical protein 0.1214 0.581 0.581

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 75.7 nM Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA ChEMBL. 12617916

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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