Detailed information for compound 1515523

Basic information

Technical information
  • TDR Targets ID: 1515523
  • Name: (2S,3R)-1,4-bis(aziridin-1-yl)butane-2,3-diol
  • MW: 172.225 | Formula: C8H16N2O2
  • H donors: 2 H acceptors: 2 LogP: -1.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]([C@@H](CN1CC1)O)CN1CC1
  • InChi: 1S/C8H16N2O2/c11-7(5-9-1-2-9)8(12)6-10-3-4-10/h7-8,11-12H,1-6H2/t7-,8+
  • InChiKey: COMAQBNTHGBLNQ-OCAPTIKFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,3R)-1,4-bis(1-aziridinyl)butane-2,3-diol
  • (2S,3R)-1,4-diethyleniminobutane-2,3-diol
  • 21401-28-5
  • NCI41458
  • NCIStruc1_001623
  • 2,3-Butanediol, 1,4-bis(1-aziridinyl)-, (R*,S*)-
  • 2,3-Butanediol, 1,4-bis(1-aziridinyl)-, meso-
  • Erythritol aziridine
  • MP 427
  • NSC35915
  • meso-2,3-Butanediol, 1,4-bis(1-aziridinyl)-
  • NCGC00013484
  • NSC-41458
  • NCIStruc2_000342

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
Echinococcus granulosus nuclear receptor nhr 48 0.0009 0.0004 0.0004
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0128 0.0124
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0089 0.0089
Echinococcus multilocularis nuclear receptor nhr 48 0.0009 0.0004 0.0004
Schistosoma mansoni cpg binding protein 0.0035 0.0091 0.0091
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0041 0.0041
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0041 0.0041
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0041 0.0041
Echinococcus granulosus geminin 0.0168 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0004
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0041 0.0036
Brugia malayi CXXC zinc finger family protein 0.0033 0.0085 0.0081
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0041 0.0036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Brugia malayi hypothetical protein 0.0011 0.0008 0.0004
Echinococcus granulosus microtubule associated protein 2 0.0652 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0004
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0007 0.0007
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0004 0.0004
Echinococcus granulosus thymidylate synthase 0.0517 0.175 0.175
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0128 0.0124
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0008 0.0004
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0006 0.0002
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0041 0.0208
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0198 0.0198
Echinococcus multilocularis thymidylate synthase 0.0517 0.175 0.175
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1633 0.5584 1
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0217 0.0212
Loa Loa (eye worm) glutaminase 2 0.0258 0.0859 0.0855
Entamoeba histolytica hypothetical protein 0.0034 0.0089 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0008 0.0004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0128 0.0128
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1633 0.5584 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.033 0.0326
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0041 0.0036
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0041 0.0036
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0041 0.0041
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0041 0.0041
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0198 0.0194
Loa Loa (eye worm) hypothetical protein 0.0033 0.0085 0.0081
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0009 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0041 0.0036
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0009 0.0004 0.0004
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0008 0.0008
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0517 0.175 0.1015
Schistosoma mansoni nuclear hormone receptor 0.0009 0.0004 0.0004
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.033 0.0326
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0041 0.0041
Echinococcus granulosus cpg binding protein 0.0035 0.0091 0.0091
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0041 0.0036
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0198 0.0194
Schistosoma mansoni hypothetical protein 0.0071 0.0217 0.0217
Brugia malayi nuclear receptor NHR-88 0.002 0.0041 0.0036
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0041 0.0036
Brugia malayi glutaminase DH11.1 0.0258 0.0859 0.0855
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0004
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1633 0.5584 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Echinococcus granulosus Nuclear hormone receptor HR96 0.0009 0.0004 0.0004
Schistosoma mansoni thyroid hormone receptor 0.002 0.0041 0.0041
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0041 0.0041
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1633 0.5584 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.0128
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0085 0.0081
Entamoeba histolytica hypothetical protein 0.0034 0.0089 0.5
Brugia malayi hypothetical protein 0.0011 0.0008 0.0004
Loa Loa (eye worm) histone methyltransferase 0.001 0.0007 0.0002
Brugia malayi TAR-binding protein 0.0066 0.0198 0.0194
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0041 0.0041
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0041 0.0041
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0089 0.0089
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0041 0.0036
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0004 0.0004
Echinococcus granulosus GPCR family 2 0.0033 0.0085 0.0085
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0041 0.0036
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0041 0.0041
Trichomonas vaginalis glutaminase, putative 0.0258 0.0859 1
Schistosoma mansoni cpg binding protein 0.0033 0.0085 0.0085
Echinococcus granulosus dnaJ subfamily B 0.0469 0.1582 0.1582
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0041 0.0041
Onchocerca volvulus 0.0517 0.175 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0041 0.0041
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0041 0.0036
Entamoeba histolytica hypothetical protein 0.0034 0.0089 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0652 0.2211 0.2211
Brugia malayi ecdysteroid receptor 0.002 0.0041 0.0036
Entamoeba histolytica hypothetical protein 0.0034 0.0089 0.5
Echinococcus multilocularis cpg binding protein 0.0035 0.0091 0.0091
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0041 0.0041
Echinococcus granulosus tar DNA binding protein 0.0066 0.0198 0.0198
Brugia malayi nuclear hormone receptor 0.002 0.0041 0.0036
Echinococcus granulosus FTZ F1 alpha 0.002 0.0041 0.0041
Loa Loa (eye worm) glutaminase 0.0258 0.0859 0.0855
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1633 0.5584 0.5
Schistosoma mansoni glutaminase 0.0258 0.0859 0.0859
Schistosoma mansoni nuclear receptor 0.0009 0.0004 0.0004
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0041 0.0041
Loa Loa (eye worm) thymidylate synthase 0.0517 0.175 0.1746
Echinococcus multilocularis dnaJ subfamily B 0.0469 0.1582 0.1582
Onchocerca volvulus 0.002 0.0041 0.0208
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0041 0.0041
Brugia malayi thymidylate synthase 0.0517 0.175 0.1746
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0198 0.0198
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0198 0.0194
Schistosoma mansoni hypothetical protein 0.0033 0.0085 0.0085
Brugia malayi RNA binding protein 0.0066 0.0198 0.0194
Brugia malayi hypothetical protein 0.0246 0.0818 0.0814
Schistosoma mansoni hypothetical protein 0.0033 0.0085 0.0085
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1609 0.5502 0.5502
Echinococcus multilocularis GPCR, family 2 0.0033 0.0085 0.0085
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0009 0.0004 0.0004
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0009 0.0004 0.0004
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0008 0.0008
Schistosoma mansoni nuclear hormone receptor 0.0009 0.0004 0.0004
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0041 0.0041
Schistosoma mansoni zinc finger protein 0.0009 0.0004 0.0004
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0168 0.055 0.055
Schistosoma mansoni hypothetical protein 0.0033 0.0085 0.0085
Schistosoma mansoni thyroid hormone receptor 0.002 0.0041 0.0041
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0041 0.0036
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0085 0.0085
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0041 0.0036
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0198 0.0198
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0009 0.0004 0.0004
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0041 0.0036
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Loa Loa (eye worm) hypothetical protein 0.0011 0.0008 0.0004
Schistosoma mansoni coup transcription factor 0.002 0.0041 0.0041
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0212 0.0212
Schistosoma mansoni hypothetical protein 0.0168 0.055 0.055
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0085 0.0081
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0517 0.175 0.175
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1633 0.5584 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0041 0.0036
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0085 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0041 0.0036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0041 0.0036
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0104 0.033 0.0326
Schistosoma mansoni nuclear hormone receptor 0.002 0.0041 0.0041
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0034 0.0089 0.0089
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0198 0.0198
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0041 0.0036
Brugia malayi nuclear receptor RXR 0.0011 0.0008 0.0004
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0008 0.0008
Echinococcus multilocularis geminin 0.0168 0.055 0.055
Schistosoma mansoni nuclear receptor nhr-48 0.0009 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0071 0.0217 0.0212
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0041 0.0041
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0041 0.0041
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0041 0.0036
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0041 0.0208
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0085 0.0081
Schistosoma mansoni hypothetical protein 0.0033 0.0085 0.0085
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Schistosoma mansoni cpg binding protein 0.0035 0.0091 0.0091
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0041 0.0036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0085 0.0085
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0041 0.0208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0128 0.0128
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0041 0.0036
Schistosoma mansoni nuclear receptor 0.0009 0.0004 0.0004
Echinococcus granulosus thyroid hormone receptor alpha 0.0009 0.0004 0.0004
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0085 0.0085
Mycobacterium ulcerans thymidylate synthase 0.0517 0.175 0.0974
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0089 0.0089
Schistosoma mansoni hypothetical protein 0.0469 0.1582 0.1582
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0041 0.0041
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0041 0.0036
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0041 0.0041
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.033 0.0326
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0041 0.0036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0128 0.0128
Brugia malayi steroid hormone receptor 0.002 0.0041 0.0036
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0008 0.0008
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0009 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0041 0.0036
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.002 0.0041 0.0036
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0198 0.0198
Onchocerca volvulus 0.0033 0.0085 0.0462
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0009 0.0004 0.0004
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0041 0.0041
Brugia malayi hypothetical protein 0.0034 0.0089 0.0084
Loa Loa (eye worm) RNA binding protein 0.0066 0.0198 0.0194
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0041 0.0041
Echinococcus granulosus Nuclear hormone receptor HR96 0.0009 0.0004 0.0004
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0041 0.0041
Schistosoma mansoni microtubule-associated protein tau 0.0652 0.2211 0.2211
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0041 0.0036

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-cyp2d6 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) 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

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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