Detailed information for compound 1651193

Basic information

Technical information
  • TDR Targets ID: 1651193
  • Name: N-[[(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-1 7-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodec ahydrocyclopenta[a]phenanthren-3-ylidene]amin o]-9-oxo-10H-acridine-4-carboxamide
  • MW: 547.687 | Formula: C35H37N3O3
  • H donors: 3 H acceptors: 3 LogP: 5.54 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=C/C(=N/NC(=O)c2cccc4c2[nH]c2ccccc2c4=O)/CCC31
  • InChi: 1S/C35H37N3O3/c1-3-34-18-16-24-23-15-13-22(20-21(23)12-14-25(24)29(34)17-19-35(34,41)4-2)37-38-33(40)28-10-7-9-27-31(28)36-30-11-6-5-8-26(30)32(27)39/h2,5-11,20,23-25,29,41H,3,12-19H2,1H3,(H,36,39)(H,38,40)/b37-22+/t23?,24-,25-,29+,34+,35+/m1/s1
  • InChiKey: MMPFAQBCJMMYGH-SCFHEKCPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-9-keto-10H-acridine-4-carboxamide
  • NCI60_030347
  • 18-Norestr-4-en-3-one, 17-ethynyl-13-ethyl- 17.beta.-hydroxy-,2-[(9,10-dihydro-10-oxo-4-acridinyl)carbonyl]hydrazone
  • Acridine-4-carboxylic acid, 9,10-dihydro-9-oxo-, 2-(17-ethynyl-13-ethyl-17.beta.-hydroxy- 4-gonen-3-ylidene)hydrazide
  • NSC684409

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
Brugia malayi Zinc finger, C2H2 type family protein 0.0407 0.3166 0.3166
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.015 0.0395 0.1247
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0268 0.1672 0.5281
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0407 0.3166 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.1043 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0218 0.1135 0.1135
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0634 0.5605 0.5605
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0407 0.3166 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0407 0.3166 0.4543
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0337 0.2412 0.762
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1043 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1043 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0407 0.3166 0.4543
Entamoeba histolytica hypothetical protein 0.0268 0.1672 0.5281
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1043 1 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0297 0.198 0.198
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0407 0.3166 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0337 0.2412 0.2412
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0407 0.3166 0.4543
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0407 0.3166 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1043 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1043 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0407 0.3166 0.3166
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0407 0.3166 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0407 0.3166 0.4543
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1043 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.1043 1 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0565 0.4865 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1043 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1043 1 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0337 0.2412 0.762
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0407 0.3166 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1043 1 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0337 0.2412 0.762
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0163 0.0537 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0634 0.5605 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0337 0.2412 0.2412
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1043 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0232 0.1277 0.4034
Leishmania major dihydroorotate dehydrogenase 0.1043 1 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0337 0.2412 0.762
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0337 0.2412 0.2412
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0407 0.3166 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0634 0.5605 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.1135 0.223
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1043 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0232 0.1277 0.4034
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0327 0.2305 0.7281

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.849 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
GI50 (functional) -5.538 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) -5.077 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) -4.654 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) -4.456 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) -4.405 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) -4.378 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.051 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) -4.049 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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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