Detailed information for compound 46910

Basic information

Technical information
  • TDR Targets ID: 46910
  • Name: ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarb onylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]c arbamate
  • MW: 364.353 | Formula: C16H20N4O6
  • H donors: 2 H acceptors: 4 LogP: 0.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)NC(=O)OCC
  • InChi: 1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)
  • InChiKey: WVYXNIXAMZOZFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]carbamate
  • N-[2,5-bis(1-aziridinyl)-4-(ethoxycarbonylamino)-3,6-dioxo-1-cyclohexa-1,4-dienyl]carbamic acid ethyl ester
  • N-[4-(carbethoxyamino)-2,5-diethylenimino-3,6-diketo-cyclohexa-1,4-dien-1-yl]carbamic acid ethyl ester
  • diaziquone
  • ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxo-1-cyclohexa-1,4-dienyl]carbamate
  • N-[4-(carbethoxyamino)-2,5-diethylenimino-3,6-diketo-1-cyclohexa-1,4-dienyl]carbamic acid ethyl ester
  • 57998-68-2
  • CI-904
  • Carbamic acid, [2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, diethyl ester
  • NSC182986
  • 2,5-Bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-dicarbamic acid, diethyl ester
  • AIDS-010583
  • AIDS010583
  • Prestwick_54
  • D03774
  • Diaziquone (USAN)
  • NCIMech_000556
  • 1,4-Cyclohexadiene-1,4-dicarbamic acid, 2,5-bis(1-aziridinyl)-3,6-dioxo-, diethyl ester
  • 2,5-Diaziridinyl-3,6-bis(carboethoxyamino)-1,4-benzoquinone
  • 3,6-Bis(carboxyamino)-2,5-diaziridinyl-1,4-benzoquinone
  • 3,6-Diaziridinyl-2,5-bis(carboethoxyamino)-1,4-benzoquinone
  • 5-20-01-00072 (Beilstein Handbook Reference)
  • AZQ
  • Aziridinylbenzoquinone
  • Aziridinylquinone
  • BRN 1333277
  • CARBAMIC ACID, (2,5-BIS(1-AZIRIDINYL)-3,6-DIOXO-1,4-CYCLOHEXADIEN-1,4-DIYL)BIS-,
  • CI 904
  • Carbamic acid, (2,5-bis(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis-, diethyl ester
  • Diaziquona [INN-Spanish]
  • Diaziquone [USAN:INN]
  • Diaziquonum [INN-Latin]
  • Diethyl 2,5-bis-(1-aziridinyl)-3,6-dioxo-1,4-cyclohexadiene-1,4-dicarbamate
  • NSC 182986
  • NSC-182986
  • NCI60_001523

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 brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0072 0.1659 0.6599
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0152 0.4444 1
Brugia malayi fructose-bisphosphate aldolase 1 0.0096 0.2514 0.2704
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0072 0.1659 0.1773
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0071 0.1606 0.1716
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0274 0.8736 0.9396
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0072 0.1659 0.5
Loa Loa (eye worm) RNA binding protein 0.0062 0.1305 0.1404
Mycobacterium ulcerans glutaminase 0.029 0.9297 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0047 0.0789 0.0849
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0096 0.2514 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0096 0.2514 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1305 0.1392
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.5774 0.5771
Trichomonas vaginalis glutaminase, putative 0.029 0.9297 0.9297
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0072 0.1659 0.157
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0072 0.1659 0.6599
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0028 0.0105 0.0419
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0096 0.2514 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0028 0.0105 0.0099
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0072 0.1659 0.645
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0047 0.0788 0.3135
Schistosoma mansoni glutaminase 0.029 0.9297 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0072 0.1659 0.1773
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0096 0.2514 0.2704
Giardia lamblia Fructose-bisphosphate aldolase 0.031 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0096 0.2514 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0072 0.1659 0.6599
Leishmania major fructose-1,6-bisphosphate aldolase 0.0096 0.2514 1
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0072 0.1659 0.1784
Trichomonas vaginalis Sentrin-specific protease, putative 0.0071 0.1606 0.16
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0096 0.2514 1
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0096 0.2514 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0072 0.1659 0.6599
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0096 0.2514 0.2694
Loa Loa (eye worm) flap endonuclease-1 0.0028 0.0105 0.0113
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0047 0.0788 0.3135
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0072 0.1659 0.157
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1305 0.4981
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0072 0.1659 0.1773
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0096 0.2514 1
Echinococcus multilocularis sentrin specific protease 8 0.0071 0.1606 0.6229
Echinococcus granulosus tar DNA binding protein 0.0062 0.1305 0.4981
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.1653
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0071 0.1606 0.16
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.0105 0.0419
Plasmodium falciparum flap endonuclease 1 0.0028 0.0105 0.0419
Brugia malayi Flap endonuclease-1 0.0028 0.0105 0.0113
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.005 0.0878 0.0944
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0072 0.1659 0.157
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0096 0.2514 0.2704
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0072 0.1659 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.031 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0096 0.2514 0.2694
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0096 0.2514 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0072 0.1659 0.645
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.6599
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0072 0.1659 0.6599
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0072 0.1659 0.1773
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0096 0.2514 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0072 0.1659 0.6599
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.6599
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0072 0.1659 0.157
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0071 0.1606 0.16
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0096 0.2514 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0072 0.1659 0.6599
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0047 0.0788 0.3135
Treponema pallidum fructose-bisphosphate aldolase 0.031 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.1653
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0096 0.2514 1
Loa Loa (eye worm) glutaminase 2 0.029 0.9297 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0096 0.2514 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.6599
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0072 0.1659 0.645
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0047 0.0789 0.284
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0096 0.2514 0.2704
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0047 0.0788 0.3135
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0047 0.0789 0.0849
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.0105 0.0419
Brugia malayi RNA binding protein 0.0062 0.1305 0.1404
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0071 0.1606 0.1516
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0152 0.4444 0.3646
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0096 0.2514 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.005 0.0878 0.0944
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Brugia malayi glutaminase DH11.1 0.029 0.9297 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.1653
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0072 0.1659 0.645
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0072 0.1659 0.6599
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1305 0.1404
Loa Loa (eye worm) glutaminase 0.029 0.9297 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0096 0.2514 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0096 0.2514 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0072 0.1659 0.6599
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.1653
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0028 0.0105 0.0419
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0071 0.1606 0.16
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0072 0.1659 0.6599
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1305 0.1392
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1305 0.1404
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.031 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0152 0.4444 1
Trichomonas vaginalis glucosylceramidase, putative 0.0274 0.8736 0.8735
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1305 0.1392
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0047 0.0789 0.0783
Echinococcus granulosus sentrin specific protease 8 0.0071 0.1606 0.6229
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0096 0.2514 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1305 0.1404
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.0105 0.0419
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0047 0.0789 0.0783
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.5435 0.5432
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0096 0.2514 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1305 0.1392
Trypanosoma cruzi hypothetical protein 0.0071 0.1606 0.6387
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0274 0.8736 0.9396
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0047 0.0789 0.284
Loa Loa (eye worm) hypothetical protein 0.0047 0.0789 0.0849
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0047 0.0788 0.069
Plasmodium falciparum fructose-bisphosphate aldolase 0.0096 0.2514 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.1653
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0072 0.1659 0.6599
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0071 0.1606 0.1727
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1305 0.1392
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0025 0.0007 0.0007
Brugia malayi TAR-binding protein 0.0062 0.1305 0.1404
Onchocerca volvulus Glucosylceramidase homolog 0.018 0.5435 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0072 0.1659 0.6599
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0072 0.1659 0.6599
Trichomonas vaginalis glucosylceramidase, putative 0.019 0.5774 0.5771
Loa Loa (eye worm) Ulp1 protease 0.0071 0.1606 0.1727

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of bovine brain MAOA ChEMBL. 18834112
Activity (binding) Inhibition of bovine brain MAOB ChEMBL. 18834112
Activity (functional) = 147 The ratio of the survival time of treated to control animals x 100 in mice bearing B16 Melanoma, when compound (3 mg/kg) was administered intraperitoneally ChEMBL. 2738880
Activity (functional) = 231 The ratio of the survival time of treated to control animals x 100 in mice bearing L1210 leukemia, when compound (3 mg/kg) was administered intraperitoneally ChEMBL. 2738880
Activity (functional) = 6.25 mg kg-1 Antitumor activity against mouse L1210 cells allografted in ip dosed mouse assessed as optimum dose administered qd on day 1, 5 and 9 ChEMBL. 1249812
Average weight (functional) = -13.8 % Average change in weight in mice bearing the B16 Melanoma, when compound(3 mg/kg) was administered beginning 24 h after tumor implantation, daily once for 6 consecutive days. ChEMBL. 2738880
Average weight (functional) = -13.8 % Average change in weight in mice bearing the B16 Melanoma, when compound(3 mg/kg) was administered beginning 24 h after tumor implantation, daily once for 6 consecutive days. ChEMBL. 2738880
Average weight (functional) = -11.7 % Average change in weight in mice bearing the L1210 Leukemia, when compound (3 mg/kg) was administered beginning 24 h after tumor implantation, daily once for 6 consecutive days. ChEMBL. 2738880
Average weight (functional) = -11.7 % Average change in weight in mice bearing the L1210 Leukemia, when compound (3 mg/kg) was administered beginning 24 h after tumor implantation, daily once for 6 consecutive days. ChEMBL. 2738880
BDB (functional) = 2.32 log 1/D125 or the dose (mmol/kg) to give 125%T/C ratio (B16) in vivo ChEMBL. 8576915
E12 (ADMET) = 0.149 E1/2 for the half-wave potential at pH=7.0 in V57 ChEMBL. 8576915
EC50 (functional) = 0.86 uM Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) = 2.8 uM Cytotoxicity against human U266 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) = 3.4 uM Cytotoxicity against human RPMI8226 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) = 4 uM Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) = 6.4 uM Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (ADMET) < 10 uM Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
GI50 (functional) -6.447 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) -6.086 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) -5.865 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) -5.758 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) -5.752 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) -5.732 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) -5.722 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) -5.468 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) -5.429 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) -5.259 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) -5.255 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) -5.188 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
IC50 (functional) = 63 nM In vitro cytotoxicity tested against human chronic leukemia K562 cells ChEMBL. 9022802
IC50 (functional) = 63 nM In vitro cytotoxicity tested against human chronic leukemia K562 cells ChEMBL. 9022802
IC50 (functional) = 5 uM Tested for 50% inhibition against EMT-6 murine mammary carcinoma cell under normal oxygenated condition ChEMBL. 8515418
IC50 (functional) = 5 uM Tested for 50% inhibition against EMT-6 murine mammary carcinoma cell under normal oxygenated condition ChEMBL. 8515418
IC50 (functional) = 7.5 uM Tested for 50% inhibition against EMT-6 murine mammary carcinoma cell under hypoxia condition ChEMBL. 8515418
IC50 (functional) = 7.5 uM Tested for 50% inhibition against EMT-6 murine mammary carcinoma cell under hypoxia condition ChEMBL. 8515418
IC90 (functional) = 15.5 uM Tested for 90% inhibition against EMT-6 murine mammary carcinoma cell under normal oxygenated condition ChEMBL. 8515418
IC90 (functional) = 15.5 uM Tested for 90% inhibition against EMT-6 murine mammary carcinoma cell under normal oxygenated condition ChEMBL. 8515418
IC90 (functional) = 17.5 uM Tested for 90% inhibition against EMT-6 murine mammary carcinoma cell under hypoxia condition ChEMBL. 8515418
IC90 (functional) = 17.5 uM Tested for 90% inhibition against EMT-6 murine mammary carcinoma cell under hypoxia condition ChEMBL. 8515418
LDL (functional) = 2.26 log 1/D125 for the dose (mmol/kg) to give 125%T/C ratio (L1210) in vivo ChEMBL. 8576915
LFU (functional) = 0.29 log 1/MIC for fungi in mmol/L ChEMBL. 8576915
LGS (functional) = 4.64 log KGSH for the rate k of glutathione (GSH) consumption in 1/s ChEMBL. 8576915
LID (functional) = 0.57 log 1/ID75 for the in vitro clonogenic L1210 assay with ID75 in micromol/L ChEMBL. 8576915
LLD (ADMET) = 1.54 log 1/LD50 for LD50 (mmol/kg) ChEMBL. 8576915
lnK (functional) = 0.14 DNA cross link ratio at pH=5.0 and 50 micromol/L compound ChEMBL. 8576915
Log K (ADMET) = 0.48 HPLC capacity factor (logK) ChEMBL. 8576915
Log Kobs (ADMET) = 4.25 Observed rate of hydrolysis (logKobs) (pH=4.0) ChEMBL. 8576915
logP (ADMET) = 0.04 Partition coefficient (logP) ChEMBL. 8576915
logP (ADMET) = 0.05 Partition coefficient (logP) ChEMBL. 8576915
LOS (functional) = 1.56 log 1/anion production. ChEMBL. 8576915
pKred = 8.3 Electrochemically observed pKa (pKred) of aziridines ChEMBL. 8576915
Survivals (functional) = 0 Number of mice survived for a period of greater than 50 days when a dose of 3 mg/Kg is administered intraperitoneally; tested in 5 mice ChEMBL. 2738880
Survivals (functional) = 0 Survival of mice bearing B16 melanoma cells greater than 50 days when treated with a dose of 3 mg/Kg administered intraperitoneally; tested in 5 mice ChEMBL. 2738880

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 8515418
Homo sapiens ChEMBL23 20192247

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

4 literature references were collected for this gene.

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