Detailed information for compound 172487

Basic information

Technical information
  • TDR Targets ID: 172487
  • Name: N-(2-dimethylaminoethyl)-1-(2-dimethylaminoet hylamino)-7-methoxy-9-oxo-10H-acridine-4-carb oxamide
  • MW: 425.524 | Formula: C23H31N5O3
  • H donors: 3 H acceptors: 3 LogP: 3.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCCN(C)C)C(=O)NCCN(C)C
  • InChi: 1S/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)
  • InChiKey: CKMROKZCLFVFRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-1-(2-dimethylaminoethylamino)-9-keto-7-methoxy-10H-acridine-4-carboxamide

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
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0549 0.1154 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0549 0.1154 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0206 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0549 0.1154 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0549 0.1154 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0549 0.1154 0.5
Plasmodium falciparum chorismate synthase 0.3173 1 0.5
Mycobacterium ulcerans chorismate synthase 0.3173 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0549 0.1154 0.5
Echinococcus granulosus lysosomal protective protein 0.0549 0.1154 1
Toxoplasma gondii chorismate synthase, putative 0.3173 1 1
Loa Loa (eye worm) hypothetical protein 0.0549 0.1154 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0549 0.1154 0.5
Echinococcus multilocularis lysosomal protective protein 0.0549 0.1154 1
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0338 0.0444 0.0444
Plasmodium vivax chorismate synthase 0.3173 1 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0549 0.1154 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0206 0 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0338 0.0444 0.0444
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0549 0.1154 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0549 0.1154 0.5
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.1565 0.4578 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0549 0.1154 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0549 0.1154 0.5
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.1565 0.4578 0.5

Activities

Activity type Activity value Assay description Source Reference
C50 (binding) = 0.69 uM Inhibitory concentration against ethidium:Calf thymus DNA (1.26:1) binding at pH 7 ChEMBL. 9371240
C50 (binding) = 3.1 uM Inhibitory concentration against ethidium:calf thymus DNA (1.26:1) binding at pH 5 ChEMBL. 9371240
IC50 (functional) = 0.057 uM Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug contact for 96 hrs ChEMBL. 9371240
IC50 (functional) = 0.057 uM Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug contact for 96 hrs ChEMBL. 9371240
IC50 (functional) = 0.41 uM Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug contact for 48 hrs ChEMBL. 9371240
IC50 (functional) = 0.41 uM Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug contact for 48 hrs ChEMBL. 9371240
IC50 (functional) = 0.42 uM Cytotoxic potency required to inhibit SKOV-3 cell growth 50% ChEMBL. 9371240
IC50 (functional) = 0.42 uM Cytotoxic potency required to inhibit SKOV-3 cell growth 50% ChEMBL. 9371240
IC50 (functional) = 0.49 uM Cytotoxic potency required to inhibit CH1 cell growth by 50% ChEMBL. 9371240
IC50 (functional) = 0.49 uM Cytotoxic potency required to inhibit CH1 cell growth by 50% ChEMBL. 9371240
IC50 (functional) = 0.5 uM Cytotoxic potency required to inhibit HT-29 cell growth by 50% after cell drug contact for 144 hrs ChEMBL. 9371240
IC50 (functional) = 0.5 uM In vitro cytotoxic activity of the compound against human colon adenocarcinoma (HT-29) ChEMBL. 12825949
IC50 (functional) = 0.5 uM Cytotoxic potency required to inhibit HT-29 cell growth by 50% after cell drug contact for 144 hrs ChEMBL. 9371240
IC50 (functional) = 0.5 uM In vitro cytotoxic activity of the compound against human colon adenocarcinoma (HT-29) ChEMBL. 12825949
IC50 (functional) = 1.25 uM Cytotoxic potency required to inhibit G-361 cell growth by 50% ChEMBL. 9371240
IC50 (functional) = 1.25 uM Cytotoxic potency required to inhibit G-361 cell growth by 50% ChEMBL. 9371240
K app (ADMET) = 1.8 M-1 Apparent equilibrium constant for DNA binding (C-T) ChEMBL. 12825949
logP (ADMET) = 5.32 Partition coefficient (logP) ChEMBL. 9371240
Q (binding) = 5.3 uM Concentration required to give 50% fluorescence quenching of bound ethidium for [ethidium] : [poly(dA-dT)]2 DNA in ratio of 0.1:1 at pH 5 ChEMBL. 9371240
Q (binding) = 5.8 uM Inhibitory concentration against ethidium:Calf thymus DNA(0.1:1) binding at pH 5 ChEMBL. 9371240
Q (binding) = 6.5 uM Concentration required to give 50% fluorescence quenching of bound ethidium for [ethidium] : [(poly dG-dC)]2 DNA in ratio of 0.1:1 at pH 5 ChEMBL. 9371240

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 9371240
Homo sapiens ChEMBL23 12825949

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.

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