Detailed information for compound 1070902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.656 | Formula: C30H30F4N6O3S
  • H donors: 0 H acceptors: 6 LogP: 4.58 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)c1c(nc2n1ccnc2N(C)C)C(N(C(=O)Cc1ccc(c(c1)F)C(F)(F)F)CCS(=O)(=O)CC)C
  • InChi: 1S/C30H30F4N6O3S/c1-5-44(42,43)15-14-39(25(41)17-21-8-11-23(24(31)16-21)30(32,33)34)19(2)26-27(22-9-6-20(18-35)7-10-22)40-13-12-36-28(38(3)4)29(40)37-26/h6-13,16,19H,5,14-15,17H2,1-4H3
  • InChiKey: XZVSGHVDVWMTMY-UHFFFAOYSA-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 chemokine (C-X-C motif) receptor 3 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 ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0524 0.1353
Loa Loa (eye worm) hypothetical protein 0.0026 0.0158 0.017
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.5846 0.629
Loa Loa (eye worm) aminopeptidase in chromosome V 0.0022 0.002 0.0021
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.2431 0.4025
Schistosoma mansoni hypothetical protein 0.004 0.0602 0.0602
Echinococcus multilocularis GPCR, family 2 0.0066 0.144 0.144
Brugia malayi beta-lactamase 0.0038 0.0524 0.0868
Toxoplasma gondii leucyl aminopeptidase LAP 0.011 0.2865 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0249 0.0249
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Onchocerca volvulus 0.023 0.6749 1
Echinococcus multilocularis expressed conserved protein 0.0091 0.2241 0.2241
Schistosoma mansoni hypothetical protein 0.004 0.0602 0.0602
Entamoeba histolytica hypothetical protein 0.0023 0.007 0.0233
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0309 0.9295 1
Brugia malayi Matrixin family protein 0.0022 0.0006 0.001
Brugia malayi beta-lactamase family protein 0.0038 0.0524 0.0868
Onchocerca volvulus 0.0038 0.0524 0.0768
Trichomonas vaginalis esterase, putative 0.0038 0.0524 0.0776
Loa Loa (eye worm) hypothetical protein 0.0142 0.391 0.4207
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.011 0.2865 0.5
Schistosoma mansoni importin beta-1 0.0029 0.0247 0.0247
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0524 0.0776
Leishmania major importin beta-1 subunit, putative 0.0023 0.007 0.0244
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0524 0.0776
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.2431 0.8075
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0249 0.0249
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.079 0.079
Schistosoma mansoni hypothetical protein 0.0066 0.144 0.144
Schistosoma mansoni hypothetical protein 0.0142 0.391 0.391
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.079 0.1308
Toxoplasma gondii ABC1 family protein 0.0038 0.0524 0.1829
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0524 0.0524
Echinococcus granulosus Protein patched homolog 1 0.0041 0.065 0.065
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.3769 0.3769
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.079 0.079
Loa Loa (eye worm) matrixin family protein 0.0052 0.0991 0.1066
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Loa Loa (eye worm) hypothetical protein 0.0066 0.144 0.1549
Schistosoma mansoni hypothetical protein 0.0066 0.144 0.144
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.6039 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0247 0.0862
Brugia malayi Aminopeptidase W07G4.4 in chromosome V 0.0022 0.002 0.0033
Echinococcus multilocularis muscleblind protein 0.0156 0.4342 0.4342
Onchocerca volvulus 0.0029 0.0249 0.036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0249 0.0249
Echinococcus multilocularis leucyl aminopeptidase 0.0022 0.002 0.002
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0524 0.0524
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.6039 1
Echinococcus granulosus muscleblind protein 0.0156 0.4342 0.4342
Entamoeba histolytica hypothetical protein 0.0115 0.301 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0247 0.0862
Loa Loa (eye worm) hypothetical protein 0.0022 0.0006 0.0007
Echinococcus multilocularis snurportin 1 0.0309 0.9295 0.9295
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.3769 0.3769
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0524 0.1353
Mycobacterium ulcerans beta-lactamase 0.0038 0.0524 0.1353
Schistosoma mansoni hypothetical protein 0.0066 0.144 0.144
Loa Loa (eye worm) hypothetical protein 0.0097 0.2431 0.2615
Echinococcus multilocularis protein patched 0.0041 0.065 0.065
Echinococcus multilocularis leucine aminopeptidase protein 0.011 0.2865 0.2865
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.2431 0.2431
Loa Loa (eye worm) hypothetical protein 0.0156 0.4342 0.4671
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.011 0.2865 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0524 0.0531
Loa Loa (eye worm) hypothetical protein 0.0029 0.0249 0.0268
Mycobacterium tuberculosis Conserved protein 0.0038 0.0524 0.0531
Schistosoma mansoni hypothetical protein 0.004 0.0602 0.0602
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.144 0.2385
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.011 0.2865 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0006 0.0007
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0022 0.002 0.002
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0249 0.0249
Brugia malayi beta-lactamase family protein 0.0038 0.0524 0.0868
Schistosoma mansoni hypothetical protein 0.0066 0.144 0.144
Brugia malayi Matrixin family protein 0.0022 0.0006 0.001
Echinococcus granulosus ankyrin repeat domain containing protein 17 0.0022 0.002 0.002
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.065 0.065
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.144 0.144
Echinococcus granulosus leucyl aminopeptidase 0.0022 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Loa Loa (eye worm) matrix metalloproteinase 0.0022 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0029 0.0247 0.0266
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0524 0.0531
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0249 0.0869
Schistosoma mansoni hypothetical protein 0.0115 0.301 0.301
Echinococcus multilocularis muscleblind protein 1 0.0156 0.4342 0.4342
Echinococcus multilocularis leucyl aminopeptidase 0.0022 0.002 0.002
Trichomonas vaginalis importin beta-1, putative 0.0023 0.007 0.0104
Echinococcus granulosus importin subunit beta 1 0.0029 0.0247 0.0247
Brugia malayi Pre-SET motif family protein 0.0029 0.0249 0.0412
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.6039 0.6497
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0078 0.1837 0.1837
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.011 0.2865 1
Brugia malayi Muscleblind-like protein 0.0156 0.4342 0.7189
Plasmodium falciparum importin beta, putative 0.0029 0.0247 0.0862
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.007 0.0104
Schistosoma mansoni hypothetical protein 0.004 0.0602 0.0602
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.2431 0.2431
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0026 0.0158 0.0261
Entamoeba histolytica hypothetical protein 0.0115 0.301 1
Echinococcus granulosus GPCR family 2 0.0066 0.144 0.144
Echinococcus granulosus snurportin 1 0.0309 0.9295 0.9295
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.011 0.2865 1
Loa Loa (eye worm) aminopeptidase in chromosome III 0.0022 0.002 0.0021
Schistosoma mansoni hypothetical protein 0.0031 0.0297 0.0297
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0524 0.0776
Brugia malayi hypothetical protein 0.0115 0.301 0.4984
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.144 0.144
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.7057 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0524 0.0531
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.065 0.065
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0022 0.0006 0.0006
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0524 0.1829
Mycobacterium ulcerans leucyl aminopeptidase 0.011 0.2865 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0247 0.0862
Brugia malayi Importin beta-1 subunit 0.0029 0.0247 0.0409
Entamoeba histolytica hypothetical protein 0.0115 0.301 1
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.011 0.2865 1
Onchocerca volvulus 0.0038 0.0524 0.0768
Plasmodium vivax SET domain protein, putative 0.0029 0.0249 0.0869
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.144 0.144
Mycobacterium tuberculosis Conserved protein 0.0038 0.0524 0.0531
Brugia malayi Hemopexin family protein 0.0031 0.0297 0.0491
Mycobacterium tuberculosis Conserved protein 0.0038 0.0524 0.0531
Echinococcus granulosus leucine aminopeptidase protein 0.011 0.2865 0.2865
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.144 0.144
Onchocerca volvulus 0.0038 0.0524 0.0768
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0524 0.0531
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.079 0.085
Onchocerca volvulus Matrilysin homolog 0.0048 0.0852 0.1255
Loa Loa (eye worm) hypothetical protein 0.0041 0.065 0.0699
Echinococcus granulosus expressed conserved protein 0.0091 0.2241 0.2241
Loa Loa (eye worm) hypothetical protein 0.0156 0.4342 0.4671
Brugia malayi Latrophilin receptor protein 2 0.0066 0.144 0.2385
Brugia malayi cytosol aminopeptidase 0.0022 0.002 0.0033
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0022 0.002 0.007
Echinococcus multilocularis protein dispatched 1 0.0047 0.0839 0.0839
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0524 0.1829
Brugia malayi RNA, U transporter 1 0.0082 0.1971 0.3264
Leishmania major hypothetical protein, conserved 0.0038 0.0524 0.1829
Loa Loa (eye worm) matrixin family protein 0.0048 0.0852 0.0917
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0247 0.0862
Brugia malayi Aminopeptidase ZK353.6 in chromosome III 0.0022 0.002 0.0033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.144 0.1549
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0524 0.0776
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0115 0.301 0.301
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0524 0.0868
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0524 0.1829
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.391 0.6475
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0524 0.0524
Loa Loa (eye worm) beta-lactamase 0.0038 0.0524 0.0564
Schistosoma mansoni leucine aminopeptidase 0.0022 0.002 0.002
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.065 0.0699
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.011 0.2865 0.3924
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0078 0.1837 0.1837
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0524 0.0531
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.065 0.0963
Loa Loa (eye worm) hypothetical protein 0.0208 0.6039 0.6497
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0249 0.0249
Echinococcus granulosus leucyl aminopeptidase 0.0022 0.002 0.002
Mycobacterium ulcerans hypothetical protein 0.0038 0.0524 0.1353
Mycobacterium leprae Probable lipase LipE 0.0038 0.0524 0.1353
Loa Loa (eye worm) hypothetical protein 0.0022 0.0006 0.0007
Brugia malayi Matrixin family protein 0.0052 0.0991 0.1641
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0524 0.0776
Chlamydia trachomatis cytosol aminopeptidase 0.011 0.2865 0.5
Trypanosoma brucei aminopeptidase, putative 0.0022 0.002 0.007
Onchocerca volvulus Matrix metalloproteinase homolog 0.0048 0.0852 0.1255
Schistosoma mansoni transcription factor LCR-F1 0.0115 0.301 0.301
Brugia malayi CHE-14 protein 0.0041 0.065 0.1077
Trichomonas vaginalis set domain proteins, putative 0.023 0.6749 1
Echinococcus multilocularis leucyl aminopeptidase 0.0022 0.002 0.002
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.007 0.0104
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.007 0.0244
Brugia malayi Matrixin family protein 0.0022 0.0006 0.001
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0022 0.002 0.0033
Onchocerca volvulus 0.0031 0.0297 0.043
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0215 0.0215
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0524 0.0524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.079 0.079
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0524 0.0564
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0524 0.1353
Entamoeba histolytica hypothetical protein 0.0115 0.301 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.079 0.079
Mycobacterium ulcerans lipase LipD 0.0038 0.0524 0.1353
Brugia malayi Matrixin family protein 0.0022 0.0006 0.001
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.2479 0.2479
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0247 0.0247
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0249 0.0249
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0524 0.0531
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Brugia malayi Pre-SET motif family protein 0.0202 0.5846 0.9681
Schistosoma mansoni hypothetical protein 0.0309 0.9295 0.9295
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0115 0.301 0.301
Loa Loa (eye worm) hypothetical protein 0.0051 0.0951 0.1023
Plasmodium falciparum M17 leucyl aminopeptidase 0.011 0.2865 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.079 0.079
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.011 0.2865 1
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0524 0.1829
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0249 0.0249
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0524 0.0531
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0038 0.0524 0.0564
Schistosoma mansoni patched 1 0.0041 0.065 0.065

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 nM Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC ChEMBL. 19631529
IC50 (binding) = 27 nM Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma ChEMBL. 19631529
IC50 (functional) = 45 nM Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma ChEMBL. 19631529

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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