Detailed information for compound 1829969

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.517 | Formula: C27H23N7O3
  • H donors: 2 H acceptors: 5 LogP: 3.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC1)Nc1cn2c(n1)ccc(n2)Oc1ccc(cc1)NC(=O)c1nn(c(c1)C)c1ccccc1
  • InChi: 1S/C27H23N7O3/c1-17-15-22(31-34(17)20-5-3-2-4-6-20)27(36)28-19-9-11-21(12-10-19)37-25-14-13-24-29-23(16-33(24)32-25)30-26(35)18-7-8-18/h2-6,9-16,18H,7-8H2,1H3,(H,28,36)(H,30,35)
  • InChiKey: MZTUKIVBKFNLSN-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 kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
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 Type I modular polyketide synthase 0.0101 0.4877 0.6023
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0151 0.7707 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0067 0.2939 0.3787
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0041 0.1469 0.1871
Echinococcus granulosus roundabout 2 0.0018 0.0163 0.2748
Loa Loa (eye worm) fatty acid synthase 0.01 0.4801 0.5022
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0107 0.5232 0.6776
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0025 0.0592 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0151 0.7707 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0032 0.0953 0.0508
Loa Loa (eye worm) hypothetical protein 0.0015 0.0033 0.0035
Toxoplasma gondii type I fatty acid synthase, putative 0.0107 0.5232 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0067 0.2939 0.3299
Loa Loa (eye worm) hypothetical protein 0.0018 0.0163 0.017
Loa Loa (eye worm) hypothetical protein 0.0015 0.0033 0.0035
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0101 0.4877 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0025 0.0554 0.0678
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0025 0.0592 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0107 0.5232 0.6776
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0101 0.4877 0.6312
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0081 0.3759 0.4856
Brugia malayi plexin A 0.0025 0.0554 0.0224
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0025 0.0592 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0101 0.4877 0.6312
Loa Loa (eye worm) hypothetical protein 0.0018 0.0163 0.017
Loa Loa (eye worm) hypothetical protein 0.0021 0.0338 0.0353
Mycobacterium tuberculosis Hypothetical protein 0.003 0.0879 0.1102
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0101 0.4877 0.6312
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0025 0.0592 0.673
Mycobacterium ulcerans polyketide synthase 0.0101 0.4877 0.6023
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.5232 0.6522
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0098 0.4702 0.6084
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0032 0.0953 0.1198
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0057 0.2408 0.3095
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0081 0.3759 0.4452
Toxoplasma gondii type I fatty acid synthase, putative 0.0072 0.3228 0.6145
Mycobacterium ulcerans polyketide synthase Pks9 0.0067 0.2939 0.3299
Loa Loa (eye worm) plexin A 0.0025 0.0554 0.058
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 0.956 1
Leishmania major hypothetical protein, conserved 0.003 0.0879 1
Schistosoma mansoni methyltransferase-related 0.003 0.0879 1
Mycobacterium ulcerans polyketide synthase 0.0107 0.5232 0.6522
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0098 0.4702 0.6084
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0031 0.0915 0.1149
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0073 0.3266 0.4212
Onchocerca volvulus 0.0167 0.86 0.9049
Mycobacterium tuberculosis Probable thioesterase TesA 0.0084 0.3923 0.5069
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0025 0.0592 0.5
Mycobacterium tuberculosis Conserved protein 0.003 0.0879 0.1102
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0081 0.3759 0.4452
Echinococcus granulosus plexin a4 0.0025 0.0554 0.9366
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0107 0.5232 0.6776
Mycobacterium ulcerans Type I modular polyketide synthase 0.0101 0.4877 0.6023
Onchocerca volvulus Fatty acid synthase homolog 0.0182 0.9469 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0025 0.0592 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0065 0.2867 0.5451
Mycobacterium ulcerans polyketide synthase Pks13 0.0151 0.7707 1
Brugia malayi AMP-binding enzyme family protein 0.0031 0.0915 0.0597
Onchocerca volvulus 0.0176 0.9114 0.9611
Echinococcus multilocularis plexin a4 0.0025 0.0554 0.9125
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0592 0.0263
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0084 0.3923 0.5069
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0032 0.0953 0.1198
Brugia malayi AMP-binding enzyme family protein 0.0094 0.4501 0.4309
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0879 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0184 0.956 0.9545
Brugia malayi Methyltransferase-like protein 4 0.003 0.0879 0.056
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0025 0.0592 1
Loa Loa (eye worm) acyl carrier protein 0.0046 0.1787 0.1869
Schistosoma mansoni plexin 0.0021 0.0338 0.3842
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0094 0.4501 0.5823
Mycobacterium ulcerans polyketide synthase MbtD 0.0031 0.0915 0.0454
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.5232 0.6776
Mycobacterium ulcerans Type I modular polyketide synthase 0.0101 0.4877 0.6023
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0035 0.1122 0.1419
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.8879 0.9353
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0107 0.5232 0.6522
Loa Loa (eye worm) hypothetical protein 0.0057 0.2361 0.247
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0101 0.4877 0.6312
Loa Loa (eye worm) hypothetical protein 0.017 0.8767 0.917
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0101 0.4877 0.4698
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0051 0.2047 0.3874
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0025 0.0592 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0107 0.5232 0.6776
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0101 0.4877 0.6312
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0151 0.7707 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0025 0.0592 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0025 0.0592 0.0619
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0025 0.0592 0.5
Mycobacterium ulcerans thioesterase TesA 0.0084 0.3923 0.4682
Giardia lamblia Methyltransferase like 2 0.003 0.0879 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0025 0.0592 0.1074
Mycobacterium ulcerans thioesterase 0.0084 0.3923 0.4682
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0107 0.5232 0.6776
Onchocerca volvulus 0.0094 0.4501 0.4559
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0094 0.4501 0.4708
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0083 0.3835 0.4954

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 89 nM Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (binding) = 89 nM Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measured after 20 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (functional) > 1000 nM Cytotoxicity against VEGF-stimulated HUVEC assessed as growth inhibition after 120 hrs by CCK-8 assay ChEMBL. 24216091

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24216091

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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