Detailed information for compound 72340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.88 | Formula: C20H27ClO3
  • H donors: 1 H acceptors: 3 LogP: 2.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC([C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C1CCC2=O)C)O
  • InChi: 1S/C20H27ClO3/c1-19-8-7-16-14(15(19)4-5-17(19)23)3-2-12-10-13(22)6-9-20(12,16)18(24)11-21/h10,14-16,18,24H,2-9,11H2,1H3/t14?,15?,16?,18?,19-,20+/m0/s1
  • InChiKey: KCWRWKGGJCNOJN-SMJWDEPKSA-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 19, subfamily A, polypeptide 1 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
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major 6-phosphogluconolactonase 0.0128 0.9435 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.0128 0.9435 0.9653
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0128 0.9435 0.9435
Leishmania major glucose-6-phosphate isomerase 0.0049 0.2043 0.1317
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0128 0.9435 1
Schistosoma mansoni glucose-6-phosphate isomerase 0.0049 0.2043 0.1317
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0049 0.2043 1
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0049 0.2043 1
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0128 0.9435 1
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0049 0.2043 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0128 0.9435 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0128 0.9435 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.013 0.9701 1
Plasmodium falciparum glucose-6-phosphate isomerase 0.0049 0.2043 1
Brugia malayi 6-phosphogluconolactonase family protein 0.0128 0.9435 1
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0049 0.2043 0.1317
Loa Loa (eye worm) hypothetical protein 0.0049 0.2043 0.2043
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0049 0.2043 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.8884 0.8884
Chlamydia trachomatis 6-phosphogluconolactonase 0.0128 0.9435 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0128 0.9435 1
Trypanosoma brucei 6-phosphogluconolactonase 0.0128 0.9435 1
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0049 0.2043 0.1317
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0128 0.9435 1
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0128 0.9435 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.5772 0.5772
Giardia lamblia Glucose-6-phosphate isomerase 0.0049 0.2043 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0049 0.2043 1
Echinococcus granulosus 6 phosphogluconolactonase 0.0128 0.9435 1
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0049 0.2043 0.1317
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.009 0.5947 1
Loa Loa (eye worm) phosphoglucose isomerase 0.0049 0.2043 0.2043
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0085 0.5473 0.5346

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.063 uM Inhibition of binding to human Placental Cytochrome P450 19A1 ChEMBL. 2033599
Ki (binding) = 0.063 uM Inhibition of binding to human Placental Cytochrome P450 19A1 ChEMBL. 2033599
Ratio (binding) = 50700 Ratio of Kcat to Ki for human placental cytochrome P450 19A1 ChEMBL. 2033599
Ratio (binding) = 50700 Ratio of Kcat to Ki for human placental cytochrome P450 19A1 ChEMBL. 2033599
T50 (ADMET) = 3.6 min Pseudo first-order inactivation rate of the compound calculated by using Kitz-Wilson Plot ChEMBL. 2033599

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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