Detailed information for compound 1723250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.821 | Formula: C18H19ClN4O4
  • H donors: 3 H acceptors: 4 LogP: 3.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1cccc(c1)C(NC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)(C)C)\C
  • InChi: 1S/C18H19ClN4O4/c1-11(22-25)12-5-4-6-13(9-12)18(2,3)21-17(24)20-14-7-8-15(19)16(10-14)23(26)27/h4-10,25H,1-3H3,(H2,20,21,24)/b22-11+
  • InChiKey: NVJOGFOHISBAHG-SSDVNMTOSA-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
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium knowlesi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma mansoni inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Loa Loa (eye worm) IMP dehydrogenase 1 Get druggable targets OG5_126887 All targets in OG5_126887
Babesia bovis inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma congolense GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium yoelii inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Toxoplasma gondii IMP dehydrogenas Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.00651929 0.0295141 0.0806112
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.0272454 0.137974 0.189518
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0136355 0.0667534 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0708446 0.366129 0.344147
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.0667534 1
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.00123036 0.00183711 0.013614
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0136355 0.0667534 0.182322
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.00793123 0.0369028 0.100792
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.00651929 0.0295141 0.0806112
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0136355 0.0667534 0.784141
Entamoeba histolytica fatty acid elongase, putative 0.0092006 0.0435454 1
Brugia malayi Dihydrofolate reductase 0.0170504 0.0846237 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0136355 0.0667534 0.196132
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.191974 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.00617284 0.0277011 0.312418
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.00123036 0.00183711 0.0275209
Entamoeba histolytica fatty acid elongase, putative 0.0092006 0.0435454 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.00123036 0.00183711 0.00551983
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.00123036 0.00183711 0.0275209
Loa Loa (eye worm) dihydrofolate reductase 0.0170504 0.0846237 1
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.00123036 0.00183711 0.0275209
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0170504 0.0846237 0.516198
Loa Loa (eye worm) IMP dehydrogenase 1 0.0136355 0.0667534 0.787079
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0272454 0.137974 1
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.00123036 0.00183711 0.5
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.00123036 0.00183711 0.00501767
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.00123036 0.00183711 0.00501767
Toxoplasma gondii IMP dehydrogenas 0.0136355 0.0667534 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0136355 0.0667534 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0170504 0.0846237 0.0585443
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.00123036 0.00183711 0.00551983
Schistosoma mansoni hypothetical protein 0.0644795 0.33282 1
Echinococcus multilocularis dnaJ subfamily B 0.0644795 0.33282 1
Entamoeba histolytica fatty acid elongase, putative 0.0092006 0.0435454 1
Toxoplasma gondii hypothetical protein 0.00659573 0.0299141 0.448129
Onchocerca volvulus UPF0528 protein homolog 0.00659573 0.0299141 1
Giardia lamblia DNA-directed RNA polymerase RPB2 0.00123036 0.00183711 1
Brugia malayi dihydrofolate reductase family protein 0.0170504 0.0846237 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.0667534 0.182322
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0136355 0.0667534 0.196132
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0708446 0.366129 1
Entamoeba histolytica fatty acid elongase, putative 0.0092006 0.0435454 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0136355 0.0667534 0.0401649
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.0667534 1
Leishmania major guanosine monophosphate reductase 0.0136355 0.0667534 1
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.00123036 0.00183711 0.013614
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.00651929 0.0295141 0.442136
Trypanosoma cruzi GMP reductase 0.0136355 0.0667534 1
Echinococcus multilocularis dihydrofolate reductase 0.0170504 0.0846237 0.250123
Trypanosoma cruzi GMP reductase 0.0136355 0.0667534 1
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.00123036 0.00183711 0.0275209
Echinococcus granulosus dnaJ subfamily B 0.0644795 0.33282 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0136355 0.0667534 0.0401649
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.00746269 0.0344509 0.0612098
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0170504 0.0846237 0.0528792
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.00123036 0.00183711 0.5
Giardia lamblia DNA-directed RNA polymerase subunit B 0.00123036 0.00183711 1
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.00123036 0.00183711 0.0275209
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0708446 0.366129 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0136355 0.0667534 0.200569
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0708446 0.366129 1
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0272454 0.137974 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.00746269 0.0344509 0.000966379
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0708446 0.366129 1
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0272454 0.137974 0.113415
Leishmania major dihydrofolate reductase-thymidylate synthase 0.00651929 0.0295141 0.442136
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0136355 0.0667534 0.354143
Brugia malayi NC domain containing protein 0.00659573 0.0299141 0.339149
Echinococcus granulosus dihydrofolate reductase 0.0170504 0.0846237 0.250123
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.00123036 0.00183711 0.00501767
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0136355 0.0667534 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.00651929 0.0295141 0.442136
Trypanosoma brucei GMP reductase 0.0136355 0.0667534 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.00123036 0.00183711 0.00501767
Trichomonas vaginalis DNA-directed RNA polymerase III subunit, putative 0.00123036 0.00183711 0.5
Loa Loa (eye worm) hypothetical protein 0.00659573 0.0299141 0.348146
Loa Loa (eye worm) GMP reductase 0.00617284 0.0277011 0.321779
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.191974 1 1
Brugia malayi GMP reductase 0.00617284 0.0277011 0.312418
Entamoeba histolytica fatty acid elongase, putative 0.0092006 0.0435454 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0708446 0.366129 0.34807
Schistosoma mansoni dihydrofolate reductase 0.0170504 0.0846237 0.254263
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.00123036 0.00183711 0.00551983
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.00651929 0.0295141 0.442136
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0708446 0.366129 0.34807
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0708446 0.366129 0.34807
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0272454 0.137974 0.237897
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.00617284 0.0277011 0.312418
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.00123036 0.00183711 0.0275209
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0136355 0.0667534 0.0343891

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 4 uM Toxicity against wild type Toxoplasma gondii expressing yellow fluorescent protein infected in human TERT immobilized human foreskin fibroblasts assessed as parasite growth inhibition for 6 to 7 days by fluorescence based assay ChEMBL. 22950983
IC50 (binding) = 0.66 nM Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH incubated for 5 mins by fluorescence based assay ChEMBL. 22950983
IC50 (binding) = 2 nM Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay ChEMBL. 22950983
Ratio EC50 = 670 Selectivity ratio of EC50 of wild type Toxoplasma gondii to EC50 of Toxoplasma gondii expressing Cryptosporidium parvum IMPDH ChEMBL. 22950983
T1/2 (ADMET) = 11 min Half life in mouse liver microsomes ChEMBL. 22950983

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23 22950983

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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