Detailed information for compound 1638278

Basic information

Technical information
  • TDR Targets ID: 1638278
  • Name: 3-[2-(2-dimethylaminoethylamino)-2-oxoethyl]- N-hydroxy-4-oxoquinazolin-5-amine oxide hydro chloride
  • MW: 355.777 | Formula: C14H18ClN5O4
  • H donors: 1 H acceptors: 4 LogP: 0.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNC(=O)Cn1cnc2c(c1=O)c(ccc2)[N+](=O)[O-])C.Cl
  • InChi: 1S/C14H17N5O4.ClH/c1-17(2)7-6-15-12(20)8-18-9-16-10-4-3-5-11(19(22)23)13(10)14(18)21;/h3-5,9H,6-8H2,1-2H3,(H,15,20);1H
  • InChiKey: IGEBXVQINCAVEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-2-(5-nitro-4-oxoquinazolin-3-yl)acetamide hydrochloride
  • 3-[2-(2-dimethylaminoethylamino)-2-oxo-ethyl]-N-hydroxy-4-oxo-quinazolin-5-amine oxide hydrochloride
  • N-(2-dimethylaminoethyl)-2-(5-nitro-4-oxo-quinazolin-3-yl)acetamide hydrochloride
  • 3-[2-(2-dimethylaminoethylamino)-2-oxoethyl]-N-hydroxy-4-oxo-5-quinazolinamine oxide hydrochloride
  • N-(2-dimethylaminoethyl)-2-(5-nitro-4-oxo-3-quinazolinyl)acetamide hydrochloride
  • 3-[2-(2-dimethylaminoethylamino)-2-keto-ethyl]-N-hydroxy-4-keto-quinazolin-5-amine oxide hydrochloride
  • N-(2-dimethylaminoethyl)-2-(4-keto-5-nitro-quinazolin-3-yl)acetamide hydrochloride
  • N-(2-dimethylaminoethyl)-2-(5-nitro-4-oxo-quinazolin-3-yl)ethanamide hydrochloride
  • NSC640664

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 tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.157 0.4324
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0211 0.0211
Mycobacterium tuberculosis Probable reductase 0.0127 0.1344 0.3704
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0669 1 1
Mycobacterium ulcerans beta-lactamase 0.0042 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0055 0.0211 0.0211
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0211 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.157 1
Brugia malayi Thioredoxin reductase 0.0055 0.0211 0.0211
Mycobacterium ulcerans hypothetical protein 0.0042 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0669 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0211 0.0211
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.1344 0.3704
Echinococcus multilocularis lysosomal protective protein 0.0669 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0669 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0127 0.1344 0.8565
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.027 0.363 1
Trypanosoma brucei trypanothione reductase 0.0055 0.0211 0.0211
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0066 0.0381 0.0381
Brugia malayi glutathione reductase 0.0055 0.0211 0.0211
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0603 0.8945 0.8945
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0603 0.8945 0.8945
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0669 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0669 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0669 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0669 1 1
Loa Loa (eye worm) hypothetical protein 0.0669 1 1
Mycobacterium ulcerans lipase LipD 0.0042 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0669 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.1344 0.3704
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.1344 0.3704
Leishmania major trypanothione reductase 0.0055 0.0211 0.0211
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0211 0.0211
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.157 0.4324
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.1344 0.3704
Toxoplasma gondii thioredoxin reductase 0.0055 0.0211 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0669 1 1
Plasmodium vivax glutathione reductase, putative 0.0055 0.0211 1
Plasmodium falciparum glutathione reductase 0.0055 0.0211 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0669 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0211 0.0211
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.157 0.4324
Plasmodium falciparum thioredoxin reductase 0.0055 0.0211 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.1344 0.3704
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0669 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Echinococcus granulosus lysosomal protective protein 0.0669 1 1
Trichomonas vaginalis esterase, putative 0.0042 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0211 0.0581

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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 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 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 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 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 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 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 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 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 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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