Detailed information for compound 1645798

Basic information

Technical information
  • TDR Targets ID: 1645798
  • Name: 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[ (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl- 17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,1 2,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydro xybenzoic acid; 2-pyrrolidin-1-ylethanol
  • MW: 883.034 | Formula: C51H73Cl2NO7
  • H donors: 5 H acceptors: 7 LogP: 14.31 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)CCC=C(c1cc(Cl)c(c(c1)C(=O)O)O)c1cc(Cl)c(c(c1)C(=O)O)O)C)C.OCCN1CCCC1
  • InChi: 1S/C45H60Cl2O6.C6H13NO/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29;8-6-5-7-3-1-2-4-7/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53);8H,1-6H2/t26?,27-,30-,32-,35+,36-,37-,44-,45+;/m0./s1
  • InChiKey: WCSPJNGLPRUHOY-BZPPLKHNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoic acid; 2-pyrrolidin-1-ylethanol
  • 5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoic acid; 2-1-pyrrolidinylethanol
  • 5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoic acid; 2-pyrrolidin-1-ylethanol
  • NCI60_030158

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
Mycobacterium ulcerans esterase/lipase LipP 0.0125 0.0206 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Brugia malayi beta-lactamase family protein 0.0125 0.0206 0.0206
Loa Loa (eye worm) latrophilin receptor protein 2 0.0073 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0231 0.0487 0.0487
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0798 0.1989 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0073 0.0068 0.0068
Mycobacterium ulcerans hypothetical protein 0.0125 0.0206 0.5
Echinococcus granulosus GPCR family 2 0.0073 0.0068 0.0068
Brugia malayi MH2 domain containing protein 0.0693 0.171 0.171
Entamoeba histolytica hypothetical protein 0.0083 0.0095 0.5
Brugia malayi Protein C21B10.09 in chromosome II 0.3824 1 1
Schistosoma mansoni hypothetical protein 0.0158 0.0293 0.0293
Echinococcus multilocularis beta LACTamase domain containing family member 0.0125 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Entamoeba histolytica hypothetical protein 0.0083 0.0095 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0125 0.0206 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0125 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0115 0.018 0.018
Schistosoma mansoni hypothetical protein 0.0073 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0083 0.0095 0.0095
Echinococcus granulosus tumor protein p63 0.0786 0.1956 0.1956
Brugia malayi beta-lactamase 0.0125 0.0206 0.0206
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0125 0.0206 0.0206
Onchocerca volvulus 0.0125 0.0206 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0073 0.0068 0.0068
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0125 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0073 0.0068 0.0068
Onchocerca volvulus 0.0125 0.0206 1
Schistosoma mansoni transcription factor LCR-F1 0.0083 0.0095 0.0095
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.0206 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0115 0.018 0.018
Mycobacterium leprae conserved hypothetical protein 0.0125 0.0206 0.5
Mycobacterium ulcerans lipase LipD 0.0125 0.0206 0.5
Echinococcus multilocularis tumor protein p63 0.0786 0.1956 0.1956
Plasmodium falciparum acetyl-CoA transporter, putative 0.3824 1 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0125 0.0206 0.0206
Brugia malayi beta-lactamase family protein 0.0125 0.0206 0.0206
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter 0.3824 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0125 0.0206 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.0293 0.0293
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0073 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0083 0.0095 0.0095
Echinococcus multilocularis solute carrier family 33 0.3824 1 1
Mycobacterium leprae Probable lipase LipE 0.0125 0.0206 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.3824 1 1
Echinococcus multilocularis GPCR, family 2 0.0073 0.0068 0.0068
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0231 0.0487 0.0487
Loa Loa (eye worm) hypothetical protein 0.0073 0.0068 0.0068
Schistosoma mansoni microtubule-associated protein tau 0.0803 0.2 0.2
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter 0.1422 0.3639 0.3639
Loa Loa (eye worm) MH2 domain-containing protein 0.0693 0.171 0.171
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0125 0.0206 0.0206
Entamoeba histolytica hypothetical protein 0.0083 0.0095 0.5
Schistosoma mansoni solute carrier family 33 (acetyl-CoA transporter 0.3824 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0073 0.0068 0.0068
Mycobacterium ulcerans beta-lactamase 0.0125 0.0206 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0125 0.0206 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0073 0.0068 0.0068
Brugia malayi hypothetical protein 0.0083 0.0095 0.0095
Brugia malayi Latrophilin receptor protein 2 0.0073 0.0068 0.0068
Entamoeba histolytica hypothetical protein 0.0083 0.0095 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0231 0.0487 0.0487
Loa Loa (eye worm) beta-lactamase 0.0125 0.0206 0.0206
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.0206 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0693 0.171 0.171
Brugia malayi latrophilin 2 splice variant baaae 0.0158 0.0293 0.0293
Schistosoma mansoni hypothetical protein 0.0073 0.0068 0.0068
Trichomonas vaginalis penicillin-binding protein, putative 0.0125 0.0206 0.5
Trichomonas vaginalis esterase, putative 0.0125 0.0206 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0231 0.0487 0.0487
Echinococcus granulosus solute carrier family 33 0.3824 1 1
Leishmania major hypothetical protein, conserved 0.0125 0.0206 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0125 0.0206 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0125 0.0206 0.5
Echinococcus granulosus microtubule associated protein 2 0.0803 0.2 0.2
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Plasmodium vivax hypothetical protein, conserved 0.0125 0.0206 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0083 0.0095 0.0095
Toxoplasma gondii Acetyl-coenzyme A transporter, putative 0.3824 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0206 0.0206
Trichomonas vaginalis D-aminoacylase, putative 0.0125 0.0206 0.5
Onchocerca volvulus 0.0125 0.0206 1
Echinococcus multilocularis microtubule associated protein 2 0.0803 0.2 0.2
Schistosoma mansoni hypothetical protein 0.0073 0.0068 0.0068

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.22 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) -4.54 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.301 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) -4.301 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) -4.301 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) -4.301 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) -4.301 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) -4.301 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) -4.301 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) -4.301 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) -4.301 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

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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