Detailed information for compound 401245

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3457.74 | Formula: C149H214N42O48S3
  • H donors: 51 H acceptors: 49 LogP: -13.74 Rotable bonds: 121
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2nc[nH]c2)N)CO)CCC(=O)N)Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)CC(C)C)CC(=O)O)CO)CCCN=C(N)N)CCCN=C(N)N)C)CCC(=O)N)CC(=O)O)Cc1ccccc1)CCC(=O)N)CC(C)C
  • InChi: 1S/C149H214N42O48S3/c1-69(2)47-92(128(219)170-91(43-46-240-10)127(218)178-99(55-112(154)203)138(229)191-119(74(9)197)147(238)239)173-133(224)98(53-79-59-162-85-26-18-17-25-83(79)85)177-126(217)90(39-42-111(153)202)171-145(236)117(71(5)6)190-137(228)97(50-76-23-15-12-16-24-76)175-134(225)100(56-114(205)206)179-125(216)89(38-41-110(152)201)166-120(211)72(7)165-123(214)86(27-19-44-160-148(155)156)167-124(215)87(28-20-45-161-149(157)158)168-140(231)104(63-193)185-136(227)102(58-116(209)210)180-129(220)93(48-70(3)4)172-130(221)94(51-77-29-33-81(198)34-30-77)176-143(234)107-66-241-242-67-108(144(235)186-105(64-194)141(232)181-101(57-115(207)208)135(226)174-95(52-78-31-35-82(199)36-32-78)131(222)184-106(65-195)142(233)188-107)187-132(223)96(49-75-21-13-11-14-22-75)182-146(237)118(73(8)196)189-113(204)61-163-122(213)88(37-40-109(151)200)169-139(230)103(62-192)183-121(212)84(150)54-80-60-159-68-164-80/h11-18,21-26,29-36,59-60,68-74,84,86-108,117-119,162,192-199H,19-20,27-28,37-58,61-67,150H2,1-10H3,(H2,151,200)(H2,152,201)(H2,153,202)(H2,154,203)(H,159,164)(H,163,213)(H,165,214)(H,166,211)(H,167,215)(H,168,231)(H,169,230)(H,170,219)(H,171,236)(H,172,221)(H,173,224)(H,174,226)(H,175,225)(H,176,234)(H,177,217)(H,178,218)(H,179,216)(H,180,220)(H,181,232)(H,182,237)(H,183,212)(H,184,222)(H,185,227)(H,186,235)(H,187,223)(H,188,233)(H,189,204)(H,190,228)(H,191,229)(H,205,206)(H,207,208)(H,209,210)(H,238,239)(H4,155,156,160)(H4,157,158,161)/t72-,73+,74+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-/m0/s1
  • InChiKey: GEPSFZWNHZMNIY-KDQXUQDBSA-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

Species Target name Source Bibliographic reference
Rattus norvegicus Adenylate cyclase Starlite/ChEMBL References
Rattus norvegicus Glucagon receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Glucagon receptor   485 aa 416 aa 25.7 %
Drosophila melanogaster CG32301 gene product from transcript CG32301-RB Adenylate cyclase   967 aa 952 aa 28.5 %
Loa Loa (eye worm) pigment dispersing factor receptor c Glucagon receptor   485 aa 413 aa 24.7 %
Onchocerca volvulus Adenylate cyclase   967 aa 893 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0094 0.169 0.0235
Loa Loa (eye worm) adenylyl cyclase 3 0.0094 0.169 0.1724
Brugia malayi Adenylyl cyclase protein 0.0094 0.169 1
Echinococcus multilocularis adenylate cyclase 9 0.0094 0.169 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.169 0.1724
Onchocerca volvulus 0.0094 0.169 0.0235
Loa Loa (eye worm) hypothetical protein 0.0257 0.98 1
Echinococcus granulosus adenylate cyclase 9 0.0094 0.169 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.27 % Glucagon receptor binding measured as percentage stimulation ChEMBL. 11543679
Activity (binding) = 0.27 % Glucagon receptor binding measured as percentage stimulation ChEMBL. 11543679
Activity (binding) = 53 % Adenylate cyclase activity measured as percentage stimulationat( 20 microM) ChEMBL. 11543679
Activity (binding) = 53 % Adenylate cyclase activity measured as percentage stimulationat( 20 microM) ChEMBL. 11543679
EC50 (binding) = 5900 nM Adenylate cyclase activity measured as 50% inhibitory concentration ChEMBL. 11543679
EC50 (binding) = 5900 nM Adenylate cyclase activity measured as 50% inhibitory concentration ChEMBL. 11543679
IC50 (binding) = 558 nM Glucagon receptor binding measured as 50% inhibitory concentration ChEMBL. 11543679
IC50 (binding) = 558 nM Glucagon receptor binding measured as 50% inhibitory concentration ChEMBL. 11543679

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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