Detailed information for compound 1571272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 7688.07 | Formula: C223H272N110O113P22S22
  • H donors: 47 H acceptors: 113 LogP: -36.62 Rotable bonds: 134
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OCC(COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@@H](COP(=O)(O[C@@H]4[C@@H](COP(=O)(O[C@@H]5[C@@H](COP(=O)(O[C@@H]6[C@@H](COP(=O)(O[C@@H]7[C@@H](COP(=O)(O[C@@H]8[C@@H](COP(=O)(O[C@@H]9[C@@H](COP(=O)(O[C@@H]%10[C@@H](COP(=O)(O[C@@H]%11[C@@H](CO)O[C@H]([C@@H]%11O)n%11cnc%12c%11ncnc%12N)S)O[C@H]([C@@H]%10O)n%10cnc%11c%10ncnc%11N)S)O[C@H]([C@@H]9O)n9cnc%10c9ncnc%10N)S)O[C@H]([C@@H]8O)n8cnc9c8ncnc9N)S)O[C@H]([C@@H]7O)n7cnc8c7ncnc8N)S)O[C@H]([C@@H]6O)n6cnc7c6ncnc7N)S)O[C@H]([C@@H]5O)n5cnc6c5ncnc6N)S)O[C@H]([C@@H]4O)n4cnc5c4ncnc5N)S)O[C@H]([C@@H]3O)n3cnc4c3ncnc4N)S)O[C@H]([C@@H]2O)n2cnc3c2ncnc3N)S)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)S)O)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N)S)O)n1cnc2c1ncnc2N
  • InChi: 1S/C223H272N110O113P22S22/c224-158-92-180(268-25-246-158)312(47-290-92)202-114(337)136(70(1-334)403-202)425-449(361,471)383-5-74-140(118(341)206(407-74)316-51-294-96-162(228)250-29-272-184(96)316)429-453(365,475)387-9-78-144(122(345)210(411-78)320-55-298-100-166(232)254-33-276-188(100)320)433-457(369,479)391-13-82-148(126(349)214(415-82)324-59-302-104-170(236)258-37-280-192(104)324)437-461(373,483)395-17-86-152(130(353)218(419-86)328-63-306-108-174(240)262-41-284-196(108)328)441-465(377,487)399-21-90-156(134(357)222(423-90)332-67-310-112-178(244)266-45-288-200(112)332)445-467(379,489)401-23-88-154(132(355)220(421-88)330-65-308-110-176(242)264-43-286-198(110)330)443-463(375,485)397-19-84-150(128(351)216(417-84)326-61-304-106-172(238)260-39-282-194(106)326)439-459(371,481)393-15-80-146(124(347)212(413-80)322-57-300-102-168(234)256-35-278-190(102)322)435-455(367,477)389-11-76-142(120(343)208(409-76)318-53-296-98-164(230)252-31-274-186(98)318)431-451(363,473)385-7-72-138(116(339)204(405-72)314-49-292-94-160(226)248-27-270-182(94)314)427-447(359,469)381-3-69(336)4-382-448(360,470)428-139-73(406-205(117(139)340)315-50-293-95-161(227)249-28-271-183(95)315)8-386-452(364,474)432-143-77(410-209(121(143)344)319-54-297-99-165(231)253-32-275-187(99)319)12-390-456(368,478)436-147-81(414-213(125(147)348)323-58-301-103-169(235)257-36-279-191(103)323)16-394-460(372,482)440-151-85(418-217(129(151)352)327-62-305-107-173(239)261-40-283-195(107)327)20-398-464(376,486)444-155-89(422-221(133(155)356)331-66-309-111-177(243)265-44-287-199(111)331)24-402-468(380,490)446-157-91(424-223(135(157)358)333-68-311-113-179(245)267-46-289-201(113)333)22-400-466(378,488)442-153-87(420-219(131(153)354)329-64-307-109-175(241)263-42-285-197(109)329)18-396-462(374,484)438-149-83(416-215(127(149)350)325-60-303-105-171(237)259-38-281-193(105)325)14-392-458(370,480)434-145-79(412-211(123(145)346)321-56-299-101-167(233)255-34-277-189(101)321)10-388-454(366,476)430-141-75(408-207(119(141)342)317-52-295-97-163(229)251-30-273-185(97)317)6-384-450(362,472)426-137-71(2-335)404-203(115(137)338)313-48-291-93-159(225)247-26-269-181(93)313/h25-91,114-157,202-223,334-358H,1-24H2,(H,359,469)(H,360,470)(H,361,471)(H,362,472)(H,363,473)(H,364,474)(H,365,475)(H,366,476)(H,367,477)(H,368,478)(H,369,479)(H,370,480)(H,371,481)(H,372,482)(H,373,483)(H,374,484)(H,375,485)(H,376,486)(H,377,487)(H,378,488)(H,379,489)(H,380,490)(H2,224,246,268)(H2,225,247,269)(H2,226,248,270)(H2,227,249,271)(H2,228,250,272)(H2,229,251,273)(H2,230,252,274)(H2,231,253,275)(H2,232,254,276)(H2,233,255,277)(H2,234,256,278)(H2,235,257,279)(H2,236,258,280)(H2,237,259,281)(H2,238,260,282)(H2,239,261,283)(H2,240,262,284)(H2,241,263,285)(H2,242,264,286)(H2,243,265,287)(H2,244,266,288)(H2,245,267,289)/t69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,447?,448?,449?,450?,451?,452?,453?,454?,455?,456?,457?,458?,459?,460?,461?,462?,463?,464?,465?,466?,467?,468?/m1/s1
  • InChiKey: ZKXCUBLGYWFLFN-DMNHVUEWSA-N  


Substructure search Similarity search

Network

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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
Onchocerca volvulus 0.0124 0.238 0.2276
Brugia malayi Trypsin family protein 0.0124 0.238 0.2276
Brugia malayi Muscle positioning protein 4 0.0052 0.0377 0.0149
Schistosoma mansoni hypothetical protein 0.0124 0.238 0.2196
Brugia malayi Trypsin-like protease protein 5 0.0124 0.238 0.2276
Leishmania major hypothetical protein, conserved 0.0147 0.3021 0.5
Echinococcus granulosus enteropeptidase 0.0124 0.238 0.7541
Echinococcus multilocularis tissue type plasminogen activator 0.0147 0.3021 1
Brugia malayi Trypsin family protein 0.0124 0.238 0.2276
Loa Loa (eye worm) hypothetical protein 0.0124 0.238 0.2276
Brugia malayi Kringle domain containing protein 0.0147 0.3021 0.2956
Trypanosoma cruzi hypothetical protein, conserved 0.0147 0.3021 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0038 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0128 0.2488 0.2306
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0124 0.238 0.7541
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Onchocerca volvulus 0.0052 0.0377 0.0149
Echinococcus granulosus Mastin 0.0124 0.238 0.7541
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0124 0.238 0.7541
Brugia malayi Trypsin family protein 0.0386 0.9656 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.238 0.2276
Onchocerca volvulus 0.0124 0.238 0.2276
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0038 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Echinococcus multilocularis transmembrane protease serine 3 0.0124 0.238 0.7541
Loa Loa (eye worm) hypothetical protein 0.0386 0.9656 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.238 0.2196
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0124 0.238 0.2196
Mycobacterium ulcerans hypothetical protein 0.0124 0.238 1
Brugia malayi hypothetical protein 0.0124 0.238 0.2276
Loa Loa (eye worm) TK/ROR protein kinase 0.0147 0.3021 0.2956
Toxoplasma gondii kringle domain-containing protein 0.0147 0.3021 0.5
Onchocerca volvulus 0.0147 0.3021 0.2956
Onchocerca volvulus 0.0124 0.238 0.2276
Echinococcus granulosus tissue type plasminogen activator 0.0147 0.3021 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0124 0.238 0.2276
Onchocerca volvulus 0.0386 0.9656 1
Loa Loa (eye worm) hypothetical protein 0.0386 0.9656 1
Brugia malayi Trypsin family protein 0.0124 0.238 0.2276
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0038 0 0.5
Schistosoma mansoni hypothetical protein 0.0147 0.3021 0.2852
Echinococcus multilocularis Mastin 0.0124 0.238 0.7541
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0124 0.238 0.7541
Loa Loa (eye worm) hypothetical protein 0.0052 0.0377 0.0149
Echinococcus multilocularis enteropeptidase 0.0124 0.238 0.7541
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0147 0.3021 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0124 0.238 0.7541
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.238 0.2196
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0038 0 0.5
Chlamydia trachomatis glutamine binding protein 0.0038 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Echinococcus multilocularis glycoprotein Antigen 5 0.0124 0.238 0.7541
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Loa Loa (eye worm) hypothetical protein 0.0124 0.238 0.2276
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0386 0.9656 0.9648
Loa Loa (eye worm) trypsin family protein 0.0124 0.238 0.2276
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.238 0.2196
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Onchocerca volvulus 0.0124 0.238 0.2276
Onchocerca volvulus 0.0124 0.238 0.2276
Loa Loa (eye worm) hypothetical protein 0.0124 0.238 0.2276
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.238 0.2196
Schistosoma mansoni hypothetical protein 0.0124 0.238 0.2196
Loa Loa (eye worm) hypothetical protein 0.0124 0.238 0.2276
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Loa Loa (eye worm) hypothetical protein 0.0147 0.3021 0.2956
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Brugia malayi Protein kinase domain containing protein 0.0147 0.3021 0.2956
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Plasmodium falciparum cysteine repeat modular protein 1 0.0147 0.3021 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Echinococcus granulosus transmembrane protease serine 3 0.0124 0.238 0.7541
Schistosoma mansoni cercarial elastase (S01 family) 0.0124 0.238 0.2196
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0124 0.238 0.7541
Onchocerca volvulus 0.0262 0.6215 0.6346

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Stimulation of immune response in C57BL/6 mouse assessed as induction of serum IL12 production at 50 mg/kg, sc after 2 hrs by luminex multiplex assay ChEMBL. 19269175
Activity (binding) Activation of human TLR3 expressed in HEK293 assessed as induction of NF-kappaB activity reporter gene assay ChEMBL. 19824640
Activity (binding) Activation of mouse TLR9 expressed in HEK293 assessed as induction of NF-kappaB activity reporter gene assay ChEMBL. 19824640
Activity (functional) Agonist activity at human TLR7 expressed in HEK293XL cells assessed as NF-kappaB activation after 18 hrs ChEMBL. 19269175
Activity (functional) Agonist activity at human TLR8 expressed in HEK293XL cells assessed as NF-kappaB activation after 18 hrs ChEMBL. 19269175
Activity (functional) Immunomodulatory activity in C57BL/6 mouse assessed as induction of IL12 release at 25 mg/kg, sc after 2 hrs by ELISA ChEMBL. 19824640
Activity (functional) = 0 pg/ml Immunomodulatory activity in human PBMC assessed as induction of TNFalpha at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 0 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IFN-gamma at 100 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 1.6 pg/ml Immunomodulatory activity in human PBMC assessed as induction of TNFalpha at 100 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 4 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IP10 at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 12 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IL6 at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 12 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IFNalpha at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 28 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IL1-beta at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 43 pg/ml Immunomodulatory activity in human PBMC assessed as induction of MIP1alpha at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 83 pg/ml Immunomodulatory activity in human PBMC assessed as induction of MIP1beta at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 138 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IL12 at 50 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 183.2 pg/ml Immunomodulatory activity in human PBMC assessed as induction of IL12 at 100 ug/ml after 24 hrs ChEMBL. 19824640
Activity (functional) = 724 pg/ml Immunomodulatory activity in human PBMC assessed as induction of MCP1 at 50 ug/ml after 24 hrs ChEMBL. 19824640
FC (binding) = 0.3 Activation of human TLR7 expressed in HEK293XL assessed as fold induction of NF-kappaB activity at 50 ug/ml after 18 hrs by reporter gene assay relative to control ChEMBL. 19824640
FC (binding) = 0.7 Activation of human TLR8 expressed in HEK293XL assessed as fold induction of NF-kappaB activity at 50 ug/ml after 18 hrs by reporter gene assay relative to control ChEMBL. 19824640
Stability (ADMET) = 90 % Stability in human serum assessed as full-length compound remaining after 10 mins by anion-exchange HPLC ChEMBL. 19269175
Stability (ADMET) = 92 % Metabolic stability in human serum assessed as full length product remaining after 10 mins by HPLC ChEMBL. 19824640

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

2 literature references were collected for this gene.

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