Detailed information for compound 1827292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.405 | Formula: C19H14N4O2S
  • H donors: 2 H acceptors: 4 LogP: 3.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1c(nn(c1c1ccccc1)c1scc(n1)C(=O)O)c1ccccc1
  • InChi: 1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
  • InChiKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N  

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 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 2 (subtype EP2), 53kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Loa Loa (eye worm) cytochrome P450 family 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Candida albicans cytochrome P450 556 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
Trypanosoma brucei cytochrome P450, putative 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
Loa Loa (eye worm) hypothetical protein 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) 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_126582 All targets in OG5_126582
Leishmania infantum 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
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
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania major cytochrome p450-like 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
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Mastin 0.0214 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Onchocerca volvulus 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Onchocerca volvulus 0.0214 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Onchocerca volvulus 0.0214 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.1955 0.1955
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Brugia malayi hypothetical protein 0.0214 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0214 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0032 0 0.5
Brugia malayi Trypsin family protein 0.0214 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0032 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0214 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0214 1 1
Brugia malayi Cytochrome P450 family protein 0.0067 0.1955 0.1955
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Brugia malayi Trypsin-like protease protein 5 0.0214 1 1
Loa Loa (eye worm) trypsin family protein 0.0214 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Schistosoma mansoni hypothetical protein 0.0214 1 0.5
Echinococcus multilocularis transmembrane protease serine 3 0.0214 1 0.5
Schistosoma mansoni hypothetical protein 0.0214 1 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0214 1 0.5
Onchocerca volvulus 0.0214 1 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0214 1 0.5
Leishmania major cytochrome p450-like protein 0.0032 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Onchocerca volvulus 0.0214 1 0.5
Echinococcus multilocularis enteropeptidase 0.0214 1 0.5
Echinococcus granulosus enteropeptidase 0.0214 1 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0214 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0214 1 0.5
Brugia malayi Trypsin family protein 0.0214 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0 0.5
Brugia malayi Trypsin family protein 0.0214 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0214 1 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0214 1 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0214 1 1
Echinococcus granulosus Mastin 0.0214 1 0.5
Onchocerca volvulus 0.0214 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 19 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 24252546
IC50 (binding) = 20 nM Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay ChEMBL. 24252546
IC50 (binding) = 60 nM Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced intracellular Ca2+ release by cell-based assay ChEMBL. 24252546
IC50 (binding) = 0.2 uM Inhibition of TP receptor (unknown origin) ChEMBL. 24252546
IC50 (ADMET) = 5.62 uM Inhibition of human CYP2C9 ChEMBL. 24252546
IC50 (ADMET) = 6.14 uM Inhibition of human CYP2C19 ChEMBL. 24252546
IC50 (ADMET) = 7.1 uM Inhibition of human CYP1A2 ChEMBL. 24252546
IC50 (ADMET) > 10 uM Inhibition of human CYP3A4 ChEMBL. 24252546
IC50 (ADMET) > 10 uM Inhibition of human CYP2D6 ChEMBL. 24252546
Ki (binding) = 8 nM Binding affinity to human EP1 receptor ChEMBL. 24252546
Ki (binding) > 2700 nM Binding affinity to human EP4 receptor ChEMBL. 24252546
Ki (binding) > 5000 nM Binding affinity to human EP3 receptor ChEMBL. 24252546
Ki (binding) > 8700 nM Binding affinity to human EP2 receptor ChEMBL. 24252546
PPB (ADMET) = 99 % Binding affinity to albumin in plasma (unknown origin) ChEMBL. 24252546

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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