Detailed information for compound 144124

Basic information

Technical information
  • TDR Targets ID: 144124
  • Name: 2,5-bis(aziridin-1-yl)-3,6-dimethoxycyclohexa -2,5-diene-1,4-dione
  • MW: 250.251 | Formula: C12H14N2O4
  • H donors: 0 H acceptors: 2 LogP: 0.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)OC
  • InChi: 1S/C12H14N2O4/c1-17-11-7(13-3-4-13)10(16)12(18-2)8(9(11)15)14-5-6-14/h3-6H2,1-2H3
  • InChiKey: UUOKSBAJESAYIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,5-bis(aziridin-1-yl)-3,6-dimethoxy-1,4-benzoquinone
  • 2,5-bis(1-aziridinyl)-3,6-dimethoxy-1,4-benzoquinone
  • 2,5-bis(aziridin-1-yl)-3,6-dimethoxy-cyclohexa-2,5-diene-1,4-dione
  • 2,5-diethylenimino-3,6-dimethoxy-p-benzoquinone
  • 58256-27-2
  • 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-azirdinyl)-3,6-dimethoxy-
  • 2,5-Bismethoxy-3,6-bisethyleniminobenzoquinone
  • 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-aziridinyl)-3,6-dimethoxy-
  • NSC95139
  • 2,5-Bis(1-azirdinyl)-3,6-dimethoxy-2,5-cyclohexadiene-1,4-dione
  • 2,5-Bis(ethylenimino)-3,6-bis(methoxybenzoquinone)

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 leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0547 0 0.5
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0555 1 1
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0555 1 1
Mycobacterium ulcerans two component transcriptional regulator 0.0555 1 1

Activities

Activity type Activity value Assay description Source Reference
BDB (functional) = 3.53 log 1/D125 or the dose (mmol/kg) to give 125%T/C ratio (B16) in vivo ChEMBL. 8576915
E12 (ADMET) = 0.179 E1/2 for the half-wave potential at pH=7.0 in V57 ChEMBL. 8576915
LDL (functional) = 2.38 log 1/D125 for the dose (mmol/kg) to give 125%T/C ratio (L1210) in vivo ChEMBL. 8576915
LID (functional) = 0.15 log 1/ID75 for the in vitro clonogenic L1210 assay with ID75 in micromol/L ChEMBL. 8576915
Log K (ADMET) = 0.21 HPLC capacity factor (logK) ChEMBL. 8576915
Log Kobs (ADMET) = 3.26 Observed rate of hydrolysis (logKobs) (pH=4.0) ChEMBL. 8576915
logP (ADMET) = 0.17 Partition coefficient (logP) ChEMBL. 8576915
MED (functional) = 4.81 Minimum Effective Dose (MED) which cause 40% increase in life span, after singular injection at log (1/C). ChEMBL. 2202830
MED (functional) = 5.59 Minimum Effective Dose (MED) which cause 40% increase in life span, after chronic injection at log (1/C). ChEMBL. 2202830
MED (functional) = 4.81 Minimum Effective Dose (MED) which cause 40% increase in life span, after singular injection at log (1/C). ChEMBL. 2202830
MED (functional) = 5.59 Minimum Effective Dose (MED) which cause 40% increase in life span, after chronic injection at log (1/C). ChEMBL. 2202830
OD (functional) = 4.32 Optimal Dose (OD) which cause maximum increase in the life span, after singular injection at log (1/C). ChEMBL. 2202830
OD (functional) = 5.17 Optimal Dose (OD) which cause maximum increase in the life span, after chronic injection at log (1/C). ChEMBL. 2202830
OD (functional) = 4.32 Optimal Dose (OD) which cause maximum increase in the life span, after singular injection at log (1/C). ChEMBL. 2202830
OD (functional) = 5.17 Optimal Dose (OD) which cause maximum increase in the life span, after chronic injection at log (1/C). ChEMBL. 2202830
pKred = 8 Electrochemically observed pKa (pKred) of aziridines ChEMBL. 8576915

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.