Detailed information for compound 339564

Basic information

Technical information
  • TDR Targets ID: 339564
  • Name: 5-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)m ethyl]pyrimidine
  • MW: 226.249 | Formula: C14H11FN2
  • H donors: 0 H acceptors: 2 LogP: 2.49 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)CC/C/2=C\c1cncnc1
  • InChi: 1S/C14H11FN2/c15-13-3-4-14-11(1-2-12(14)6-13)5-10-7-16-9-17-8-10/h3-9H,1-2H2/b11-5+
  • InChiKey: LEJPKWXGQFBXRX-VZUCSPMQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(E)-(5-fluoroindan-1-ylidene)methyl]pyrimidine
  • 5-[(E)-(5-fluoro-1-indanylidene)methyl]pyrimidine
  • (5-pyrimidylmethylene)indane 28a

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
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
Trypanosoma brucei p-glycoprotein 0.003 0.0076 0.5
Brugia malayi multidrug resistance related protein 1 0.003 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0076 0.016
Loa Loa (eye worm) hypothetical protein 0.003 0.0076 0.016
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0076 0.5
Leishmania major ABC-thiol transporter 0.003 0.0076 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0076 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.003 0.0076 0.5
Giardia lamblia MRP-like ABC transporter 0.003 0.0076 1
Entamoeba histolytica ABC transporter, putative 0.003 0.0076 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.003 0.0076 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.0076 0.5
Leishmania major pentamidine resistance protein 1 0.003 0.0076 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0076 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0076 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.0076 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.003 0.0076 1
Toxoplasma gondii hypothetical protein 0.0437 0.4608 0.4567
Loa Loa (eye worm) hypothetical protein 0.0437 0.4608 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0076 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.0076 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.003 0.0076 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0076 1
Entamoeba histolytica multidrug resistance protein, putative 0.003 0.0076 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.0076 1
Giardia lamblia ABC transporter, putative 0.003 0.0076 1
Schistosoma mansoni multidrug resistance protein 0.003 0.0076 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.003 0.0076 0.016
Echinococcus granulosus multidrug resistance associated protein 7 0.003 0.0076 1
Entamoeba histolytica hypothetical protein 0.003 0.0076 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0437 0.4608 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.003 0.0076 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.003 0.0076 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.003 0.0076 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0074 0.0154
Echinococcus granulosus multidrug resistance associated protein 1 0.003 0.0076 1
Leishmania major p-glycoprotein e 0.003 0.0076 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0437 0.4608 1
Schistosoma mansoni multidrug resistance protein 0.003 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0437 0.4608 1
Schistosoma mansoni multidrug resistance protein 0.003 0.0076 0.5
Trypanosoma brucei multidrug resistance protein E 0.003 0.0076 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.128 Inhibition of aromatase ChEMBL. 20638757
IC50 (binding) = 6 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 6 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 27 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 27 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 7450 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 7450 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 7.45 uM Inhibition of aromatase ChEMBL. 20638757
Inhibition (binding) = 72 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198
Inhibition (binding) = 72 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198
Inhibition (binding) = 3179 % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound ChEMBL. 15743198
Inhibition (binding) = 3179 % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound ChEMBL. 15743198
Selectivity ratio (binding) = 118 In vitro IC50 ratio of the compound against human CYP11B1 to that of human CYP11B2 ChEMBL. 15743198

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

2 literature references were collected for this gene.

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