Detailed information for compound 1719571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 801.812 | Formula: C37H46F3N9O8
  • H donors: 10 H acceptors: 8 LogP: -0.38 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.NCCC[C@@H]1NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)Cc1ccc2c(c1)cccc2)Cc1ccc(cc1)O
  • InChi: 1S/C35H45N9O6.C2HF3O2/c36-15-3-7-26-32(48)42-27(8-4-16-39-35(37)38)33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(34(50)43-26)18-21-10-13-25(45)14-11-21;3-2(4,5)1(6)7/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39);(H,6,7)/t26-,27-,28-,29+;/m0./s1
  • InChiKey: AHIBDGUAPIVODQ-UVHONZKJSA-N  

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
Homo sapiens chemokine (C-X-C motif) receptor 4 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative chemokine (C-X-C motif) receptor 4 356 aa 332 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus ornithine aminotransferase 0.0044 0.0419 0.0419
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0044 0.0422 0.0422
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0044 0.0417 0.1661
Toxoplasma gondii microneme protein MIC2 0.0044 0.0422 0.1685
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0185 0.2406 1
Leishmania major oligopeptidase b 0.0044 0.0417 0.1661
Brugia malayi Immunoglobulin I-set domain containing protein 0.0044 0.0422 0.0559
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0309 0.4136 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0185 0.2406 0.2406
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0044 0.0419 0.0969
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Echinococcus granulosus voltage dependent calcium channel subunit 0.0044 0.0422 0.0422
Onchocerca volvulus 0.0044 0.0422 0.0559
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0044 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0044 0.0417 0.0552
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0044 0.0417 0.1661
Schistosoma mansoni integrin alpha-ps 0.0443 0.6028 0.6028
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0044 0.0419 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1709 0.1709
Loa Loa (eye worm) integrin alpha pat-2 0.0443 0.6028 0.7989
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.0419 0.0419
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0551 0.7546 0.7546
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Echinococcus multilocularis prolyl endopeptidase 0.0044 0.0417 0.0417
Mycobacterium tuberculosis Probable aminotransferase 0.0309 0.4136 1
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0044 0.0422 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0185 0.2406 0.2406
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.002 0.002
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0136 0.1709 0.2265
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.002 0.002
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0044 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.3044 0.4034
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1492 0.1977
Giardia lamblia Alanyl dipeptidyl peptidase 0.0044 0.0417 0.5
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0044 0.0422 0.1685
Echinococcus granulosus Aminotransferase class III 0.0044 0.0419 0.0419
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.1709 0.1709
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0044 0.0419 0.0006
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Trypanosoma cruzi prolyl endopeptidase 0.0044 0.0417 0.1661
Onchocerca volvulus 0.0236 0.3113 0.4126
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Entamoeba histolytica hypothetical protein 0.0044 0.0422 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0185 0.2406 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0044 0.0417 0.0417
Onchocerca volvulus 0.0044 0.0422 0.0559
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0213 0.2787 0.3693
Mycobacterium ulcerans hypothetical protein 0.0309 0.4136 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0185 0.2406 1
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0044 0.0422 0.0559
Brugia malayi hypothetical protein 0.0142 0.1792 0.2375
Schistosoma mansoni hypothetical protein 0.0044 0.0422 0.0422
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0136 0.1709 0.2265
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0309 0.4136 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) CUTiclin family member 0.0044 0.0422 0.0559
Plasmodium falciparum thrombospondin-related anonymous protein 0.0044 0.0422 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0044 0.0417 0.1661
Brugia malayi Pax transcription factor protein 2 0.0236 0.3113 0.4126
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0044 0.0419 0.0969
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) hypothetical protein 0.0213 0.2787 0.3693
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0419 0.0419
Brugia malayi prolyl oligopeptidase family protein 0.0044 0.0417 0.0552
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.002 0.002
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0309 0.4136 1
Entamoeba histolytica hypothetical protein, conserved 0.0044 0.0422 1
Loa Loa (eye worm) CUTiclin-Like family member 0.0044 0.0422 0.0559
Onchocerca volvulus 0.0044 0.0422 0.0559
Trypanosoma brucei prolyl oligopeptidase, putative 0.0044 0.0417 0.1661
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0044 0.0419 0.0006
Onchocerca volvulus 0.0044 0.0422 0.0559
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0044 0.0422 0.0559
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.0419 0.0419
Giardia lamblia Alanyl dipeptidyl peptidase 0.0044 0.0417 0.5
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0044 0.0422 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.0419 0.5
Brugia malayi Zona pellucida-like domain containing protein 0.0044 0.0422 0.0559
Echinococcus multilocularis integrin alpha ps 0.0443 0.6028 0.6028
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0044 0.0419 0.0006
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0044 0.0419 0.0969
Trypanosoma brucei oligopeptidase b 0.0044 0.0417 0.1661
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1709 0.1709
Brugia malayi prolyl oligopeptidase family protein 0.0044 0.0417 0.0552
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.0419 0.9918
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0044 0.0422 0.0559
Echinococcus multilocularis integrin alpha 3 0.0213 0.2787 0.2787
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0044 0.0419 0.0969
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0044 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.1792 0.2375
Echinococcus granulosus acylamino acid releasing enzyme 0.0044 0.0417 0.0417
Schistosoma mansoni hypothetical protein 0.0044 0.0422 0.0422
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0044 0.0417 0.0963
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.002 0.002
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0185 0.2406 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0185 0.2406 0.2406
Plasmodium falciparum peptidase, putative 0.0044 0.0417 0.9861
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0185 0.2406 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0044 0.0422 0.0015
Loa Loa (eye worm) pax transcription factor protein 2 0.0236 0.3113 0.4126
Echinococcus granulosus integrin alpha 3 0.0213 0.2787 0.2787
Brugia malayi Integrin alpha pat-2 precursor 0.0443 0.6028 0.7989
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.1709 0.1709
Loa Loa (eye worm) prolyl oligopeptidase 0.0044 0.0417 0.0552
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.002 0.0027
Loa Loa (eye worm) hypothetical protein 0.0044 0.0417 0.0552
Entamoeba histolytica hypothetical protein, conserved 0.0044 0.0422 1
Echinococcus granulosus collagen alpha 1VII chain 0.0044 0.0422 0.0422
Toxoplasma gondii prolyl endopeptidase 0.0044 0.0417 0.1661
Echinococcus multilocularis integrin alpha ps 0.0213 0.2787 0.2787
Treponema pallidum 76K protein 0.0044 0.0422 0.5
Brugia malayi von Willebrand Factor 0.0044 0.0422 0.0559
Brugia malayi prolyl oligopeptidase family protein 0.0551 0.7546 1
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0044 0.0419 0.0006
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0044 0.0422 1
Echinococcus granulosus prolyl endopeptidase 0.0044 0.0417 0.0417
Onchocerca volvulus 0.0044 0.0422 0.0559
Toxoplasma gondii hypothetical protein 0.0044 0.0417 0.1661
Brugia malayi Isocitrate dehydrogenase 0.0015 0.002 0.0027
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0044 0.0417 0.1661
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.0419 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0185 0.2406 0.3189
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0185 0.2406 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0044 0.0419 0.0006
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0044 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Trypanosoma cruzi oligopeptidase b 0.0044 0.0417 0.1661
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Echinococcus multilocularis microtubule associated protein 2 0.0726 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0044 0.0417 0.0552
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0044 0.0417 0.0417
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.1709 0.1709
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0551 0.7546 0.7546
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0551 0.7546 0.7546
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) prolyl oligopeptidase 0.0551 0.7546 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0417 0.1661
Onchocerca volvulus 0.0044 0.0422 0.0559
Entamoeba histolytica elongation factor-2 kinase, putative 0.0044 0.0422 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0044 0.0422 0.0422
Echinococcus multilocularis integrin alpha ps 0.0443 0.6028 0.6028
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0044 0.0419 0.0006
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0044 0.0417 0.1661
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0044 0.0419 0.0006
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.002 0.002
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.0419 0.1671
Plasmodium falciparum ornithine aminotransferase 0.0044 0.0419 0.9918
Brugia malayi hypothetical protein 0.0044 0.0422 0.0559
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.002 0.002
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0551 0.7546 1
Brugia malayi N-terminal motif family protein 0.0177 0.2286 0.3029
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.2286 0.3029
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0417 0.9861
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.0419 0.0555
Brugia malayi MH2 domain containing protein 0.012 0.1492 0.1977
Loa Loa (eye worm) hypothetical protein 0.0213 0.2787 0.3693
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0044 0.0417 0.1661
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Schistosoma mansoni microtubule-associated protein tau 0.0726 1 1
Brugia malayi isocitrate dehydrogenase 0.0015 0.002 0.0027
Trypanosoma cruzi oligopeptidase b 0.0044 0.0417 0.1661
Trypanosoma brucei prolyl endopeptidase 0.0044 0.0417 0.1661
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.1709 0.1709
Echinococcus multilocularis Aminotransferase class III 0.0044 0.0419 0.0419
Schistosoma mansoni integrin alpha-ps 0.0231 0.3044 0.3044
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0417 0.1661
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0044 0.0417 0.1661
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0177 0.2286 0.3029
Echinococcus granulosus integrin alpha ps 0.0213 0.2787 0.2787
Mycobacterium tuberculosis Probable peptidase 0.0044 0.0417 0.0963
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559
Brugia malayi Zona pellucida-like domain containing protein 0.0044 0.0422 0.0559
Loa Loa (eye worm) hypothetical protein 0.0231 0.3044 0.4034
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0044 0.0422 0.0422
Echinococcus multilocularis acylamino acid releasing enzyme 0.0044 0.0417 0.0417
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.0559
Plasmodium vivax thrombospondin-related anonymous protein 0.0044 0.0422 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0417 0.0552
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0422 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0044 0.0419 0.0006
Echinococcus granulosus integrin alpha ps 0.0443 0.6028 0.6028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1709 0.1709
Brugia malayi prolyl oligopeptidase family protein 0.0044 0.0417 0.0552
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1492 0.1977
Treponema pallidum hypothetical protein 0.0044 0.0422 0.5
Onchocerca volvulus 0.0044 0.0422 0.0559
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0309 0.4136 1
Schistosoma mansoni hypothetical protein 0.0213 0.2787 0.2787
Schistosoma mansoni integrin alpha 0.0443 0.6028 0.6028
Brugia malayi von Willebrand factor type A domain containing protein 0.0044 0.0422 0.0559

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.18 Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting ChEMBL. 23043442
EC50 (functional) = 0.66 uM Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting ChEMBL. 23043442

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.