Detailed information for compound 1064388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.377 | Formula: C21H14F3N7O
  • H donors: 1 H acceptors: 5 LogP: 2.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cnc2c(c1)nccc2NCc1nnc2n1nc(cc2)c1cc(F)c(c(c1)F)F
  • InChi: 1S/C21H14F3N7O/c1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11/h2-9H,10H2,1H3,(H,25,26)
  • InChiKey: GTZBFNQZVAGCGW-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 cytochrome P450, family 3, subfamily A, polypeptide 4 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0257 0.1631 0.1608
Onchocerca volvulus 0.0257 0.1631 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0028 0.0028
Brugia malayi Carboxylesterase family protein 0.0257 0.1631 0.1608
Echinococcus granulosus BC026374 protein S09 family 0.0257 0.1631 0.1552
Schistosoma mansoni neuroligin 3 (S09 family) 0.0257 0.1631 0.1623
Echinococcus multilocularis carboxylesterase 5A 0.1519 1 1
Brugia malayi plexin A 0.0025 0.0093 0.0065
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Schistosoma mansoni plexin 0.0021 0.0068 0.0058
Brugia malayi Carboxylesterase family protein 0.0257 0.1631 0.1608
Schistosoma mansoni BC026374 protein (S09 family) 0.0257 0.1631 0.1623
Echinococcus multilocularis BC026374 protein (S09 family) 0.0257 0.1631 0.1552
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.001
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0257 0.1631 0.5
Loa Loa (eye worm) hypothetical protein 0.1519 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0257 0.1631 0.1552
Echinococcus granulosus acetylcholinesterase 0.1519 1 1
Schistosoma mansoni gliotactin 0.0257 0.1631 0.1623
Echinococcus granulosus carboxylesterase 5A 0.1519 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0257 0.1631 0.1623
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0028 0.0028
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0028 0.5
Brugia malayi Carboxylesterase family protein 0.1519 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0257 0.1631 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0257 0.1631 0.5
Echinococcus multilocularis acetylcholinesterase 0.1519 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0257 0.1631 0.1623
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0257 0.1631 0.1552
Mycobacterium tuberculosis Carboxylesterase LipT 0.0257 0.1631 0.5
Leishmania major cytochrome p450-like protein 0.0015 0.0028 0.5
Echinococcus granulosus neuroligin 0.0257 0.1631 0.1552
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0028 0.0028
Mycobacterium ulcerans carboxylesterase, LipT 0.0257 0.1631 1
Echinococcus granulosus para nitrobenzyl esterase 0.0257 0.1631 0.1552
Onchocerca volvulus 0.0257 0.1631 1
Brugia malayi Carboxylesterase family protein 0.0257 0.1631 0.1608
Loa Loa (eye worm) carboxylesterase 0.0257 0.1631 0.1631
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0028 0.5
Brugia malayi hypothetical protein 0.0257 0.1631 0.1608
Brugia malayi Plexin repeat family protein 0.0021 0.0068 0.004
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1519 1 1
Echinococcus multilocularis acetylcholinesterase 0.1519 1 1
Onchocerca volvulus 0.0257 0.1631 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0068 0.0068
Echinococcus multilocularis neuroligin 0.0257 0.1631 0.1552
Loa Loa (eye worm) hypothetical protein 0.1519 1 1
Onchocerca volvulus 0.0257 0.1631 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1519 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0257 0.1631 0.1552
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0028 0.5
Loa Loa (eye worm) carboxylesterase 0.1519 1 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Schistosoma mansoni acetylcholinesterase 0.0257 0.1631 0.1623
Echinococcus granulosus acetylcholinesterase 0.1519 1 1
Loa Loa (eye worm) plexin A 0.0025 0.0093 0.0093
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0257 0.1631 0.1623
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0257 0.1631 0.5
Onchocerca volvulus 0.0257 0.1631 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.1631 0.1631
Loa Loa (eye worm) carboxylesterase 0.0257 0.1631 0.1631

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of c-Met by HTRF assay ChEMBL. 19819693
IC50 (binding) = 7 nM Inhibition of HGF-mediated human c-Met autophosphorylation expressed in human PC3 cells after 1 hr by electrochemiluminescent immunoassay ChEMBL. 19819693
IC50 (ADMET) = 16 uM Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH ChEMBL. 19819693
IC50 (ADMET) > 50 uM Inhibition of human CYP3A4 ChEMBL. 19819693
Ki (binding) = 2.7 nM BindingDB_Patents: In Vitro Assay. A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease. ChEMBL. No reference
Ki (binding) = 2.7 nM BindingDB_Patents: In Vitro Assay. A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease. ChEMBL. No reference

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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