Detailed information for compound 1645689

Basic information

Technical information
  • TDR Targets ID: 1645689
  • Name: NCI60_026371
  • MW: 393.434 | Formula: C26H19NO3
  • H donors: 0 H acceptors: 1 LogP: 4.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2[C@]23[C@]4([C@@H]1C#C/C=C\C#C[C@@H]3CCC4)O2)Oc1ccccc1
  • InChi: 1S/C26H19NO3/c28-24(29-20-13-5-3-6-14-20)27-22-16-9-8-15-21(22)26-19-11-4-1-2-7-17-23(27)25(26,30-26)18-10-12-19/h1-3,5-6,8-9,13-16,19,23H,10,12,18H2/b2-1-/t19-,23+,25+,26-/m1/s1
  • InChiKey: FNZFZJJRAOLVCB-SBJOHIGOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC674449

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0809 0.1752 0.1743
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3329 0.8979 1
Leishmania major hypothetical protein, conserved 0.0283 0.0242 0.1302
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0821 0.1785 0.1776
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0834 0.1824 0.2021
Loa Loa (eye worm) phosphatidylinositol 3 0.3485 0.9426 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1106 0.2601 0.2888
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1021 0.2359 0.2618
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1021 0.2359 0.2618
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.3143 0.8443 0.9403
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1364 0.3342 0.3334
Entamoeba histolytica hypothetical protein 0.3129 0.8405 0.936
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.3686 1 1
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0809 0.1752 0.9813
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0809 0.1752 0.7415
Leishmania major phosphatidylinositol 3-kinase, putative 0.0821 0.1785 1
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0809 0.1752 0.1941
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.2871 0.7664 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0809 0.1752 0.1941
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0821 0.1785 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3329 0.8979 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0809 0.1752 0.1743
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0809 0.1752 0.1941
Loa Loa (eye worm) hypothetical protein 0.1364 0.3342 0.3545
Loa Loa (eye worm) phosphatidylinositol 3 0.0834 0.1824 0.1935
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1068 0.2493 0.2767
Loa Loa (eye worm) hypothetical protein 0.2062 0.5343 0.5669
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0809 0.1752 0.1941
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0356 0.0453 0.0492
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1364 0.3342 0.3334
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.3071 0.8238 0.9174
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0387 0.0541 0.0692
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0821 0.1785 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.3329 0.8979 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.3329 0.8979 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0821 0.1785 0.1776
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1021 0.2359 0.2618
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.1021 0.2359 0.2618
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0809 0.1752 0.1941
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0821 0.1785 0.1776
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.111 0.2615 0.2607
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.3686 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.0011 0.0012
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.3329 0.8979 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0809 0.1752 0.1941
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0458 0.0743 0.0733
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.1021 0.2359 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.3329 0.8979 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0458 0.0743 0.0733
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0809 0.1752 0.1743
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1369 0.3356 0.373
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.3071 0.8238 0.9174
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1021 0.2359 0.2618
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.3329 0.8979 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0809 0.1752 0.1941
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1021 0.2359 0.2618
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3129 0.8405 0.936
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0809 0.1752 0.1859
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.0011 0.0012
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0821 0.1785 0.1978
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0821 0.1785 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0809 0.1752 0.9813

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.296 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.98 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.983 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.956 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.911 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.866 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.864 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.864 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.806 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.691 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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