Detailed information for compound 1627498

Basic information

Technical information
  • TDR Targets ID: 1627498
  • Name: N'-(2-chloroethyl)-N-(2-methoxyacridin-9-yl)- N'-methylethane-1,2-diamine hydrochloride
  • MW: 380.311 | Formula: C19H23Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 4.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(CCNc1c2ccccc2nc2c1cc(OC)cc2)C.Cl
  • InChi: 1S/C19H22ClN3O.ClH/c1-23(11-9-20)12-10-21-19-15-5-3-4-6-17(15)22-18-8-7-14(24-2)13-16(18)19;/h3-8,13H,9-12H2,1-2H3,(H,21,22);1H
  • InChiKey: JOFUHIIGPYBWPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-(2-chloroethyl)-N-(2-methoxyacridin-9-yl)-N'-methyl-ethane-1,2-diamine hydrochloride
  • N'-(2-chloroethyl)-N-(2-methoxy-9-acridinyl)-N'-methylethane-1,2-diamine hydrochloride
  • 2-(2-chloroethyl-methyl-amino)ethyl-(2-methoxyacridin-9-yl)amine hydrochloride
  • 9-N(N'-chloroethyl-N'-methyl-1,2-diaminoethyl) 2 methoxyacridine dihydrochloride
  • NSC628115

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 Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0189 0.0751 0.3152
Echinococcus multilocularis microtubule associated protein 2 0.0698 0.3533 0.3521
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.037 1
Trichomonas vaginalis CMGC family protein kinase 0.1881 1 1
Plasmodium vivax SET domain protein, putative 0.0118 0.0363 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0122 0.0017
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0118 0.0363 0.0345
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.1262 0.6615 0.6609
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0074 0.0122 0.0618
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1881 1 1
Echinococcus multilocularis integrin alpha ps 0.0242 0.1039 0.1023
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0456 0.2208 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0122 0.0017
Toxoplasma gondii MAPEG family protein 0.1262 0.6615 0.6579
Echinococcus granulosus microsomal glutathione S transferase 3 0.1262 0.6615 0.6609
Echinococcus multilocularis mitogen activated protein kinase 3 0.1881 1 1
Toxoplasma gondii thioredoxin reductase 0.0083 0.017 0.0064
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0118 0.0363 0.0345
Brugia malayi beta-lactamase family protein 0.0071 0.0106 0.0106
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.037 1
Schistosoma mansoni integrin alpha-ps 0.0263 0.1153 0.1137
Mycobacterium tuberculosis Conserved protein 0.0071 0.0106 0.0123
Echinococcus multilocularis mitogen activated protein kinase 0.1881 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0083 0.0172 0.0154
Mycobacterium tuberculosis Conserved protein 0.0071 0.0106 0.0123
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0189 0.0751 0.8532
Trichomonas vaginalis CMGC family protein kinase 0.1881 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Loa Loa (eye worm) thioredoxin reductase 0.0083 0.017 0.017
Echinococcus granulosus integrin alpha ps 0.0242 0.1039 0.1023
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.021 0.0866 0.3695
Trypanosoma brucei protein kinase, putative 0.1881 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.1736 0.921 0.921
Brugia malayi Pre-SET motif family protein 0.0118 0.0363 0.0363
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0078 0.0143 0.0125
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.021 0.0866 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0189 0.0751 0.3152
Schistosoma mansoni microtubule-associated protein tau 0.0698 0.3533 0.3521
Mycobacterium tuberculosis Probable lipase LipD 0.0071 0.0106 0.0123
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0118 0.0363 0.0345
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0083 0.017 0.0422
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0852 0.4374 0.4374
Schistosoma mansoni inositol monophosphatase 0.0074 0.0122 0.0104
Mycobacterium tuberculosis Probable reductase 0.0189 0.0751 0.3152
Trypanosoma brucei trypanothione reductase 0.0083 0.017 0.0064
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.0106 0.0088
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0078 0.0143 0.0125
Brugia malayi beta-lactamase 0.0071 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Leishmania major trypanothione reductase 0.0083 0.017 0.0064
Loa Loa (eye worm) hypothetical protein 0.0118 0.0363 0.0363
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.0106 0.0106
Trichomonas vaginalis CMGC family protein kinase 0.1881 1 1
Plasmodium falciparum glutathione reductase 0.0083 0.017 0.5
Trichomonas vaginalis set domain proteins, putative 0.0939 0.4849 0.4794
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Schistosoma mansoni hypothetical protein 0.0242 0.1039 0.1023
Trichomonas vaginalis CMGC family protein kinase 0.1881 1 1
Echinococcus multilocularis integrin alpha ps 0.0505 0.2477 0.2463
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1881 1 1
Plasmodium vivax glutathione reductase, putative 0.0083 0.017 0.2474
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0118 0.0363 0.0345
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0118 0.0363 0.0345
Plasmodium falciparum thioredoxin reductase 0.0083 0.017 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.012 0.037 0.0353
Echinococcus granulosus integrin alpha ps 0.0505 0.2477 0.2463
Brugia malayi glutathione reductase 0.0083 0.017 0.017
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.012 0.037 0.0353
Echinococcus multilocularis integrin alpha ps 0.0505 0.2477 0.2463
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.021 0.0866 0.3695
Brugia malayi Thioredoxin reductase 0.0083 0.017 0.017
Echinococcus multilocularis inositol monophosphatase 1 0.0074 0.0122 0.0104
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.037 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1881 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0071 0.0106 0.0123
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.012 0.037 0.0267
Loa Loa (eye worm) hypothetical protein 0.0621 0.3114 0.3114
Echinococcus granulosus mitogen activated protein kinase 0.1881 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0189 0.0751 0.3152
Mycobacterium tuberculosis Probable hydrolase 0.0071 0.0106 0.0123
Onchocerca volvulus 0.0118 0.0363 0.0541
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0189 0.0751 0.3152
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0118 0.0363 0.026
Onchocerca volvulus 0.0939 0.4849 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0106 0.0088
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.0106 0.0088
Mycobacterium tuberculosis Conserved protein 0.0071 0.0106 0.0123
Brugia malayi beta-lactamase family protein 0.0071 0.0106 0.0106
Echinococcus multilocularis integrin alpha 3 0.0863 0.4437 0.4427
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.0106 0.0106
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1881 1 1
Schistosoma mansoni integrin alpha-ps 0.0505 0.2477 0.2463
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1881 1 1
Brugia malayi Pre-SET motif family protein 0.0825 0.4226 0.4226
Giardia lamblia Kinase, CMGC MAPK 0.1881 1 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0074 0.0122 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0118 0.0363 0.0345
Echinococcus granulosus integrin alpha 3 0.0863 0.4437 0.4427
Loa Loa (eye worm) glutathione reductase 0.0083 0.017 0.017
Trichomonas vaginalis inositol monophosphatase, putative 0.0074 0.0122 0.0017
Echinococcus multilocularis thioredoxin glutathione reductase 0.0083 0.0172 0.0154
Echinococcus granulosus mitogen activated protein kinase 3 0.1881 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0071 0.0106 0.0123
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.037 0.0353
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1881 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0114 0.0339 0.0322
Mycobacterium tuberculosis Probable oxidoreductase 0.021 0.0866 0.3695
Loa Loa (eye worm) hypothetical protein 0.0242 0.1039 0.1039
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1262 0.6615 0.6609
Schistosoma mansoni microsomal glutathione s-transferase 0.1262 0.6615 0.6609
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0118 0.0363 0.0345
Loa Loa (eye worm) inositol-1 0.0074 0.0122 0.0122
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1881 1 1
Schistosoma mansoni integrin alpha 0.1126 0.5875 0.5867
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1881 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0074 0.0122 0.0017
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.0106 0.0088
Schistosoma mansoni serine/threonine protein kinase 0.1881 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0825 0.4226 0.4226
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0122 0.0017
Loa Loa (eye worm) hypothetical protein 0.0263 0.1153 0.1153
Mycobacterium tuberculosis Probable lipase LipE 0.0071 0.0106 0.0123
Schistosoma mansoni inositol monophosphatase 0.0074 0.0122 0.0104
Loa Loa (eye worm) beta-lactamase 0.0071 0.0106 0.0106
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0122 0.0017
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0122 0.0017
Brugia malayi Inositol-1 0.0074 0.0122 0.0122
Echinococcus granulosus microtubule associated protein 2 0.0698 0.3533 0.3521
Mycobacterium leprae conserved hypothetical protein 0.0071 0.0106 0.0334
Loa Loa (eye worm) hypothetical protein 0.0884 0.4551 0.4551
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1881 1 1
Mycobacterium leprae Probable lipase LipE 0.0071 0.0106 0.0334
Loa Loa (eye worm) hypothetical protein 0.0071 0.0106 0.0106
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0071 0.0106 0.0123
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.037 0.0353
Toxoplasma gondii aldehyde dehydrogenase 0.012 0.037 0.0267
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0189 0.0751 0.3152
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0074 0.0122 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0071 0.0106 0.0123
Echinococcus granulosus inositol monophosphatase 1 0.0074 0.0122 0.0104
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0122 0.0017
Loa Loa (eye worm) hypothetical protein 0.0852 0.4374 0.4374
Plasmodium vivax thioredoxin reductase, putative 0.0083 0.017 0.2474
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.012 0.037 0.1365
Trypanosoma cruzi trypanothione reductase, putative 0.0083 0.017 0.0064
Brugia malayi Integrin alpha pat-2 precursor 0.1126 0.5875 0.5875

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.62 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) -6.591 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.586 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) -6.496 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) -6.464 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) -6.411 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) -6.399 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) -6.219 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) -6.206 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
GI50 (functional) -6.191 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) -5.952 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) -5.936 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

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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