Detailed information for compound 989541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.444 | Formula: C29H25Cl2F2N5O2
  • H donors: 1 H acceptors: 4 LogP: 5.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(/C=C\1/c2ccccc2N(CCC1(F)F)C(=O)c1ccc(cc1Cl)n1ccc(n1)C)NCc1ccccn1.Cl
  • InChi: 1S/C29H24ClF2N5O2.ClH/c1-19-11-14-37(35-19)21-9-10-23(25(30)16-21)28(39)36-15-12-29(31,32)24(22-7-2-3-8-26(22)36)17-27(38)34-18-20-6-4-5-13-33-20;/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,38);1H/b24-17-;
  • InChiKey: OTAJVFDGTXCABK-IJVOEZGUSA-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
Rattus norvegicus Vasopressin V2 receptor Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Vasopressin V2 receptor   371 aa 361 aa 23.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Vasopressin V2 receptor   371 aa 309 aa 21.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Vasopressin V2 receptor   371 aa 332 aa 24.1 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Echinococcus granulosus neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.9 %
Onchocerca volvulus Phospholipase d-related homolog Vasopressin V2 receptor   371 aa 336 aa 19.0 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Echinococcus multilocularis allatostatin A receptor Vasopressin V2 receptor   371 aa 362 aa 23.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Echinococcus multilocularis neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.6 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0025 0.0587 0.0209
Trypanosoma cruzi pyruvate kinase 2, putative 0.0023 0.0467 0.1183
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2573 0.7099
Echinococcus multilocularis pyruvate kinase 0.0023 0.0467 0.1183
Schistosoma mansoni hypothetical protein 0.0018 0.0128 0.0229
Leishmania major DNA polymerase kappa, putative 0.0042 0.179 0.49
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0792 0.1211
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0128 0.0229
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0025 0.0587 0.0878
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0792 0.1211
Onchocerca volvulus 0.0025 0.0587 0.0209
Leishmania major cytochrome p450-like protein 0.0028 0.0792 0.2097
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0875 0.2328
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0587 0.152
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0637 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Plasmodium vivax pyruvate kinase, putative 0.0023 0.0467 0.666
Echinococcus granulosus GPCR family 2 0.0018 0.0128 0.0229
Plasmodium vivax hypothetical protein, conserved 0.0025 0.0587 0.9028
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.1571 0.4284
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 0.3605 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.2908 0.4684
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.013 0.0234
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0875 0.2328
Schistosoma mansoni hypothetical protein 0.0018 0.0128 0.0229
Echinococcus granulosus dna polymerase eta 0.0068 0.3605 1
Schistosoma mansoni hypothetical protein 0.0018 0.0128 0.0229
Brugia malayi beta-lactamase family protein 0.0025 0.0587 0.0946
Mycobacterium ulcerans lipase LipD 0.0025 0.0587 0.3102
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Brugia malayi Cytochrome P450 family protein 0.0063 0.3296 0.5309
Toxoplasma gondii ABC1 family protein 0.0025 0.0587 0.3548
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Mycobacterium tuberculosis Probable lipase LipD 0.0025 0.0587 0.0544
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.013 0.0234
Schistosoma mansoni pyruvate kinase 0.0023 0.0467 0.1183
Echinococcus multilocularis GPCR, family 2 0.0018 0.0128 0.0229
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0792 0.2097
Mycobacterium tuberculosis Conserved protein 0.0025 0.0587 0.0544
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0042 0.179 0.49
Giardia lamblia DINP protein human, muc B family 0.0042 0.179 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.013 0.0547
Echinococcus granulosus pyruvate kinase 0.0023 0.0467 0.1183
Brugia malayi hypothetical protein 0.0025 0.0637 0.1025
Schistosoma mansoni terminal deoxycytidyl transferase 0.0042 0.179 0.49
Brugia malayi Cytochrome P450 family protein 0.0017 0.0046 0.0074
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0637 0.1659
Leishmania major hypothetical protein, conserved 0.0025 0.0637 0.1659
Brugia malayi hypothetical protein 0.0104 0.6209 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.013 0.0084
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0025 0.0587 0.152
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0025 0.0587 0.0544
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0.179 0.1752
Loa Loa (eye worm) hypothetical protein 0.0104 0.6209 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0025 0.0587 0.152
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0128 0.0229
Trichomonas vaginalis penicillin-binding protein, putative 0.0025 0.0587 0.0908
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.179 0.49
Mycobacterium ulcerans esterase/lipase LipP 0.0025 0.0587 0.3102
Schistosoma mansoni DNA polymerase eta 0.0068 0.3605 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.2908 0.4644
Echinococcus multilocularis beta LACTamase domain containing family member 0.0025 0.0587 0.152
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.013 0.0234
Trichomonas vaginalis esterase, putative 0.0025 0.0587 0.0908
Leishmania major pyruvate kinase 0.0023 0.0467 0.1183
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0042 0.179 0.49
Mycobacterium tuberculosis Probable esterase LipL 0.0025 0.0587 0.0544
Brugia malayi isocitrate dehydrogenase 0.0018 0.013 0.0209
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0023 0.0467 0.0423
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.179 0.49
Loa Loa (eye worm) hypothetical protein 0.0025 0.0637 0.0958
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2573 0.7099
Loa Loa (eye worm) pyruvate kinase 0.0023 0.0467 0.0683
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0042 0.179 0.1752
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0128 0.0132
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.013 0.0234
Trypanosoma cruzi pyruvate kinase 2, putative 0.0023 0.0467 0.1183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.179 0.49
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Brugia malayi cytochrome P450 0.0017 0.0046 0.0074
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.3296 0.5274
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.179 0.49
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.2573 0.41
Brugia malayi beta-lactamase 0.0025 0.0587 0.0946
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.0587 0.152
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.013 0.0234
Onchocerca volvulus 0.0104 0.6209 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0042 0.179 0.283
Mycobacterium leprae Probable pyruvate kinase PykA 0.0023 0.0467 0.7781
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0637 1
Schistosoma mansoni hypothetical protein 0.0018 0.0128 0.0229
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2573 0.7099
Echinococcus granulosus beta LACTamase domain containing family member 0.0025 0.0587 0.152
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2573 0.7099
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Plasmodium falciparum pyruvate kinase 0.0023 0.0467 0.666
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.013 0.0547
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Trypanosoma brucei pyruvate kinase 1, putative 0.0023 0.0467 0.1183
Brugia malayi Pyruvate kinase, muscle isozyme 0.0023 0.0467 0.0752
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0792 0.1211
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0792 0.4279
Brugia malayi ImpB/MucB/SamB family protein 0.0068 0.3605 0.5806
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.013 0.0234
Echinococcus granulosus pyruvate kinase 0.0023 0.0467 0.1183
Trypanosoma brucei pyruvate kinase 1 0.0023 0.0467 0.1183
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0128 0.0205
Echinococcus multilocularis dna polymerase eta 0.0068 0.3605 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0128 0.0132
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.013 0.0234
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0875 0.2328
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0042 0.179 0.49
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0637 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2573 0.7099
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.013 0.0234
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.179 1
Trypanosoma brucei unspecified product 0.0029 0.0875 0.2328
Leishmania major pyruvate kinase 0.0023 0.0467 0.1183
Loa Loa (eye worm) hypothetical protein 0.0068 0.3605 0.5775
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0128 0.0229
Entamoeba histolytica deoxycytidyl transferase, putative 0.0042 0.179 0.5
Chlamydia trachomatis pyruvate kinase 0.0023 0.0467 0.5
Mycobacterium tuberculosis Conserved protein 0.0025 0.0587 0.0544
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.1571 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Mycobacterium ulcerans pyruvate kinase 0.0023 0.0467 0.2414
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Loa Loa (eye worm) pyruvate kinase 0.0023 0.0467 0.0683
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.1621 0.2611
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0128 0.0229
Mycobacterium ulcerans hypothetical protein 0.0025 0.0587 0.3102
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.179 0.49
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0792 0.2097
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Mycobacterium tuberculosis Conserved protein 0.0025 0.0587 0.0544
Schistosoma mansoni hypothetical protein 0.0039 0.1621 0.4425
Schistosoma mansoni pyruvate kinase 0.0023 0.0467 0.1183
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0792 0.2097
Trypanosoma brucei unspecified product 0.0042 0.179 0.49
Loa Loa (eye worm) beta-lactamase 0.0025 0.0587 0.0878
Mycobacterium leprae conserved hypothetical protein 0.0025 0.0587 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0025 0.0587 0.0908
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2573 0.7099
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.013 0.0135
Leishmania major hypothetical protein, conserved 0.0025 0.0587 0.152
Loa Loa (eye worm) hypothetical protein 0.0039 0.1621 0.2555
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Echinococcus multilocularis pyruvate kinase 0.0018 0.0124 0.022
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.179 1
Echinococcus multilocularis pyruvate kinase 0.0023 0.0467 0.1183
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.179 0.49
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0025 0.0587 0.3102
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0637 0.3871
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0128 0.0205
Loa Loa (eye worm) hypothetical protein 0.0058 0.2908 0.4644
Trypanosoma brucei DNA polymerase eta, putative 0.0068 0.3605 1
Mycobacterium tuberculosis Probable lipase LipE 0.0025 0.0587 0.0544
Brugia malayi beta-lactamase family protein 0.0025 0.0587 0.0946
Brugia malayi Pyruvate kinase, M2 isozyme 0.0023 0.0467 0.0752
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0637 0.1659
Onchocerca volvulus 0.0025 0.0587 0.0209
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0587 0.0908
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0637 0.1659
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0025 0.0587 0.0544
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.179 0.49
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0025 0.0587 0.0946
Loa Loa (eye worm) hypothetical protein 0.0023 0.0467 0.0683
Echinococcus granulosus dna polymerase kappa 0.0042 0.179 0.49
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.013 0.0234
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0587 0.0908
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2573 0.7099
Loa Loa (eye worm) hypothetical protein 0.0025 0.0587 0.0878
Brugia malayi Cytochrome P450 family protein 0.0028 0.0792 0.1276
Brugia malayi Isocitrate dehydrogenase 0.0018 0.013 0.0209
Echinococcus multilocularis dna polymerase kappa 0.0042 0.179 0.49
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.013 0.0234
Brugia malayi Cytochrome P450 family protein 0.0028 0.0792 0.1276
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0025 0.0587 0.0544
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.013 0.0234
Loa Loa (eye worm) pyruvate kinase 0.0023 0.0467 0.0683
Toxoplasma gondii pyruvate kinase PyK1 0.0023 0.0467 0.2761
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0042 0.179 1
Mycobacterium leprae Probable lipase LipE 0.0025 0.0587 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.2908 0.4684
Trichomonas vaginalis DNA polymerase eta, putative 0.0042 0.179 1
Mycobacterium tuberculosis Probable hydrolase 0.0025 0.0587 0.0544
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.013 0.0234
Trypanosoma brucei unspecified product 0.0029 0.0875 0.2328
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.179 0.49
Mycobacterium ulcerans beta-lactamase 0.0025 0.0587 0.3102
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0587 0.0908
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.179 0.2883
Leishmania major DNA polymerase eta, putative 0.0068 0.3605 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.179 0.49
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.2573 0.4144
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.0587 0.152
Leishmania major DNA polymerase eta, putative 0.0039 0.1571 0.4284

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 95.9 % Intrinsic activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay relative to arginine vasopressin ChEMBL. 18835174
EC50 (functional) = 1.8 nM Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay ChEMBL. 18835174
Ki (binding) = 4.8 nM Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting ChEMBL. 18835174
Ki (binding) = 19 nM Displacement of [3H]vasopressin from rat vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting ChEMBL. 18835174

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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