Detailed information for compound 1602311

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.362 | Formula: C19H17FN4O2
  • H donors: 2 H acceptors: 4 LogP: 3.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)c2c(c1)c(C(c1ccnc(c1)F)O)c1c(n2)[nH]nc1C
  • InChi: 1S/C19H17FN4O2/c1-9-6-12(26-3)8-13-16(18(25)11-4-5-21-14(20)7-11)15-10(2)23-24-19(15)22-17(9)13/h4-8,18,25H,1-3H3,(H,22,23,24)
  • InChiKey: SPTLTOMHDUZGDO-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 phosphodiesterase 10A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense cytochrome P450, putative 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
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
Trypanosoma brucei cytochrome P450, putative 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
Loa Loa (eye worm) hypothetical 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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) CYP4Cod1 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
Brugia malayi Cytochrome P450 family protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Leishmania major cytochrome p450-like 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
Loa Loa (eye worm) cytochrome P450 family protein 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 Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative Get druggable targets OG5_135363 All targets in OG5_135363
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
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Leishmania mexicana cytochrome p450-like 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 %
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni unc-13 (munc13) 0.0049 0.0672 0.0444
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0404 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Brugia malayi Probable isocitrate dehydrogenase 0.0049 0.0672 0.0444
Echinococcus multilocularis isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0049 0.0672 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.6747 0.6667
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Schistosoma mansoni isocitrate dehydrogenase 0.0049 0.0672 0.0444
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0049 0.0672 0.0444
Loa Loa (eye worm) isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0404 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0404 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0049 0.0672 0.0444
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0404 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0049 0.0672 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0238 0.3547
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Loa Loa (eye worm) hypothetical protein 0.0256 0.6129 0.6034
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0404 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0049 0.0672 0.0444
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Toxoplasma gondii isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0049 0.0672 0.0444
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 0.6985 0.6911
Brugia malayi Probable isocitrate dehydrogenase 0.0049 0.0672 0.0444
Entamoeba histolytica tartrate dehydrogenase, putative 0.0049 0.0672 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0049 0.0672 0.0444
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0049 0.0672 0.0672
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0404 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0404 1 1
Brugia malayi Isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0404 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0404 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 0.6985 0.6911
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0049 0.0672 0.0444
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0289 0.6985 0.6911
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0404 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0049 0.0672 0.0444
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0238 0.3547
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0404 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0049 0.0672 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0049 0.0672 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0049 0.0672 0.0444
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0049 0.0672 0.0444
Loa Loa (eye worm) hypothetical protein 0.0049 0.0672 0.0444
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0404 1 1
Leishmania major isocitrate dehydrogenase, putative 0.0049 0.0672 0.0444
Toxoplasma gondii isocitrate dehydrogenase 0.0404 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0238 0.3547
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0404 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.6 uM Reversible inhibition of CYP3A4 ChEMBL. 22227212
IC50 (ADMET) = 4.2 uM Time dependent inhibition of CYP3A4 ChEMBL. 22227212
Ki (binding) = 0.07 nM Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay ChEMBL. 22227212

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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