Detailed information for compound 1644175

Basic information

Technical information
  • TDR Targets ID: 1644175
  • Name: N-[[4-[bis(2-chloroethyl)amino]-2-methylpheny l]methylideneamino]-2-(7-hydroxy-2-oxochromen -4-yl)acetamide
  • MW: 476.352 | Formula: C23H23Cl2N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1ccc(c(c1)C)/C=N/NC(=O)Cc1cc(=O)oc2c1ccc(c2)O)CCCl
  • InChi: 1S/C23H23Cl2N3O4/c1-15-10-18(28(8-6-24)9-7-25)3-2-16(15)14-26-27-22(30)11-17-12-23(31)32-21-13-19(29)4-5-20(17)21/h2-5,10,12-14,29H,6-9,11H2,1H3,(H,27,30)/b26-14+
  • InChiKey: WCRKUBGTWMEDDH-VULFUBBASA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]methyleneamino]-2-(7-hydroxy-2-oxo-chromen-4-yl)acetamide
  • N-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]methyleneamino]-2-(7-hydroxy-2-oxo-4-chromenyl)acetamide
  • N-[[4-[bis(2-chloroethyl)amino]-2-methyl-benzylidene]amino]-2-(7-hydroxy-2-keto-chromen-4-yl)acetamide
  • N-[[4-[bis(2-chloroethyl)amino]-2-methyl-phenyl]methylideneamino]-2-(7-hydroxy-2-oxo-chromen-4-yl)ethanamide
  • 14415-43-1
  • NCIMech_000134
  • NCI60_041760
  • NSC79688

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
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.1149 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0728 0.6341
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0728 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.1149 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.1149 0.1149
Plasmodium falciparum thioredoxin reductase 0.0057 0.1149 0.1149
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0728 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0728 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.3401 0.3401
Toxoplasma gondii thioredoxin reductase 0.0057 0.1149 1
Entamoeba histolytica hypothetical protein 0.0043 0.0728 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.1149 1
Trichomonas vaginalis mercuric reductase, putative 0.002 0 0.5
Brugia malayi hypothetical protein 0.0043 0.0728 0.6341
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.1149 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0 0.5
Leishmania major trypanothione reductase 0.0057 0.1149 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.3848 0.3848
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.3401 0.3401
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.3401 0.3401
Treponema pallidum hypothetical protein 0.0345 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.3848 0.0678
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.3848 0.3848
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0728 0.6341
Schistosoma mansoni hypothetical protein 0.0043 0.0728 0.1458
Mycobacterium tuberculosis Probable reductase 0.013 0.3401 0.3401
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.1149 0.1149
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.3401 0.3401
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0728 0.1458
Loa Loa (eye worm) glutathione reductase 0.0057 0.1149 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.3848 0.3848
Trypanosoma brucei trypanothione reductase 0.0057 0.1149 1
Brugia malayi glutathione reductase 0.0057 0.1149 1
Trichomonas vaginalis glutathione reductase, putative 0.002 0 0.5
Plasmodium falciparum glutathione reductase 0.0057 0.1149 0.1149
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.3401 0.3401
Brugia malayi Thioredoxin reductase 0.0057 0.1149 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1149 0.1149
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.176 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) -5.07 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) -4.915 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) -4.901 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
GI50 (functional) -4.895 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) -4.795 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) -4.745 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) -4.733 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) -4.709 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) -4.641 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) -4.568 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung 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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