Detailed information for compound 1129660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.248 | Formula: C19H15Cl2N3O
  • H donors: 3 H acceptors: 1 LogP: 3.84 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1Cc2c3ccc(cc3[nH]c2[C@]2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl
  • InChi: 1S/C19H15Cl2N3O/c1-9-6-13-12-4-2-11(21)8-16(12)22-17(13)19(24-9)14-7-10(20)3-5-15(14)23-18(19)25/h2-5,7-9,22,24H,6H2,1H3,(H,23,25)/t9-,19+/m1/s1
  • InChiKey: TZIGXNATHZDTPE-HOGDKLEQSA-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 C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 granulosus Solute carrier family 22 5 0.202248 1 1
Loa Loa (eye worm) hypothetical protein 0.0108589 0.0431787 0.484402
Loa Loa (eye worm) hypothetical protein 0.0108589 0.0431787 0.484402
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.020052 0.0891382 0.5
Loa Loa (eye worm) hypothetical protein 0.0108589 0.0431787 0.484402
Echinococcus granulosus carbonic anhydrase II 0.020052 0.0891382 0.0480335
Trypanosoma brucei carbonic anhydrase-like protein 0.020052 0.0891382 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.020052 0.0891382 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108589 0.0431787 0.484402
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.020052 0.0891382 1
Echinococcus multilocularis carbonic anhydrase II 0.020052 0.0891382 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108589 0.0431787 0.484402
Brugia malayi Putative carbonic anhydrase 5 precursor 0.020052 0.0891382 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0108589 0.0431787 0.484402
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.020052 0.0891382 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0152087 0.0649247 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0108589 0.0431787 0.484402
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.020052 0.0891382 1
Plasmodium falciparum carbonic anhydrase 0.0108589 0.0431787 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.020052 0.0891382 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0108589 0.0431787 0.484402
Toxoplasma gondii hypothetical protein 0.0108589 0.0431787 0.5
Leishmania major carbonic anhydrase-like protein 0.020052 0.0891382 0.5
Mycobacterium ulcerans epoxide hydrolase EphA 0.0152087 0.0649247 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108589 0.0431787 0.484402
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.020052 0.0891382 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) Clearance in mouse at 5 mg/kg, iv ChEMBL. 20568778
IC50 (ADMET) Inhibition of CYP2D6 in human liver microsome by LC-MS/MS analysis ChEMBL. 20568778
IC50 (ADMET) Inhibition of CYP3A4 in human liver microsome by LC-MS/MS analysis ChEMBL. 20568778
IC50 (functional) = 116 nM Antimalarial activity against drug-sensitive Plasmodium falciparum NF54 infected in human erythrocytes after 48 hrs by [3H]hypoxanthine assay ChEMBL. 20568778
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis ChEMBL. 20568778

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20568778

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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