Detailed information for compound 1318815

Basic information

Technical information
  • TDR Targets ID: 1318815
  • Name: NCIStruc2_001856
  • MW: 445.425 | Formula: C25H30Cl2N2O
  • H donors: 2 H acceptors: 2 LogP: 6.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)c2c(c1)c(cc(n2)[C@]12C[C@H]3CC[C@@H]2C[C@@H](C1)C3)[C@@H]([C@@H]1CCCCN1)O
  • InChi: 1S/C25H30Cl2N2O/c26-17-9-18-19(24(30)21-3-1-2-6-28-21)11-22(29-23(18)20(27)10-17)25-12-14-4-5-16(25)8-15(7-14)13-25/h9-11,14-16,21,24,28,30H,1-8,12-13H2/t14-,15-,16+,21-,24-,25+/m0/s1
  • InChiKey: KSGMKNOHFWUIIV-MFCANEBTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCIStruc1_001802
  • NCGC00014685
  • NSC-305787

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0157 0.0245
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0298 0.6401 1
Onchocerca volvulus 0.007 0.0835 0.1163
Echinococcus multilocularis tumor protein p63 0.0334 0.7264 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.6401 1
Loa Loa (eye worm) TAR-binding protein 0.0186 0.3659 0.9063
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.007 0.0835 0.2069
Loa Loa (eye worm) hypothetical protein 0.0097 0.1502 0.3721
Brugia malayi beta-lactamase 0.007 0.0835 0.2069
Brugia malayi beta-lactamase family protein 0.007 0.0835 0.2069
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0157 0.0245
Schistosoma mansoni tar DNA-binding protein 0.0186 0.3659 1
Brugia malayi Pre-SET motif family protein 0.0201 0.4037 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1992 0.4934
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Onchocerca volvulus 0.0093 0.139 0.2426
Schistosoma mansoni tar DNA-binding protein 0.0186 0.3659 1
Schistosoma mansoni alpha-glucosidase 0.0138 0.2491 0.6808
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.2962 0.2321
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.3034 0.7515
Echinococcus granulosus tar DNA binding protein 0.0186 0.3659 0.5037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1502 0.3721
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0325 0.0887
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0753 0.1865
Brugia malayi RNA binding protein 0.0186 0.3659 0.9063
Echinococcus multilocularis beta LACTamase domain containing family member 0.007 0.0835 0.115
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.007 0.0835 0.2069
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.3034 0.7515
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0186 0.3659 0.9063
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Loa Loa (eye worm) RNA binding protein 0.0186 0.3659 0.9063
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Onchocerca volvulus 0.0229 0.4715 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1502 0.3721
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0157 0.0245
Mycobacterium ulcerans hypothetical protein 0.0157 0.2962 1
Trichomonas vaginalis esterase, putative 0.007 0.0835 0.1772
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0835 0.1772
Echinococcus granulosus tumor protein p63 0.0334 0.7264 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.3034 0.4176
Toxoplasma gondii ABC1 family protein 0.007 0.0835 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2574 0.4021
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.038 0.0594
Echinococcus multilocularis tar DNA binding protein 0.0186 0.3659 0.5037
Loa Loa (eye worm) hypothetical protein 0.0066 0.0753 0.1865
Brugia malayi MH2 domain containing protein 0.0117 0.1992 0.4934
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.0835 0.1772
Trichomonas vaginalis set domain proteins, putative 0.0229 0.4715 1
Leishmania major hypothetical protein, conserved 0.007 0.0835 0.1305
Trichomonas vaginalis penicillin-binding protein, putative 0.007 0.0835 0.1772
Schistosoma mansoni tar DNA-binding protein 0.0186 0.3659 1
Leishmania major mitochondrial DNA polymerase beta 0.0298 0.6401 1
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0835 0.1772
Trichomonas vaginalis D-aminoacylase, putative 0.007 0.0835 0.1772
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.0835 0.2283
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0835 0.1305
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Schistosoma mansoni tar DNA-binding protein 0.0186 0.3659 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.4037 1
Brugia malayi beta-lactamase family protein 0.007 0.0835 0.2069
Plasmodium vivax hypothetical protein, conserved 0.007 0.0835 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Echinococcus granulosus beta LACTamase domain containing family member 0.007 0.0835 0.115
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0835 0.1305
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.2574 0.4021
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1992 0.4934
Brugia malayi RNA recognition motif domain containing protein 0.0186 0.3659 0.9063
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.007 0.0835 0.2283
Trypanosoma brucei hypothetical protein, conserved 0.007 0.0835 0.1305
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Mycobacterium leprae conserved hypothetical protein 0.007 0.0835 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.3034 0.4176
Schistosoma mansoni tar DNA-binding protein 0.0186 0.3659 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0835 0.2069
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0157 0.0245
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.3034 0.4176
Mycobacterium leprae Probable lipase LipE 0.007 0.0835 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0325 0.0804
Loa Loa (eye worm) beta-lactamase 0.007 0.0835 0.2069
Toxoplasma gondii hypothetical protein 0.0048 0.0307 0.3672
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1502 0.3721
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.6401 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2574 0.4021
Brugia malayi TAR-binding protein 0.0186 0.3659 0.9063
Schistosoma mansoni alpha-glucosidase 0.0138 0.2491 0.6808
Onchocerca volvulus 0.007 0.0835 0.1163
Schistosoma mansoni hypothetical protein 0.0066 0.0753 0.2058
Onchocerca volvulus 0.007 0.0835 0.1163

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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