Detailed information for compound 6064

Basic information

Technical information
  • TDR Targets ID: 6064
  • Name: N-[4-(acridin-9-ylamino)phenyl]methanesulfona mide
  • MW: 363.433 | Formula: C20H17N3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
  • InChi: 1S/C20H17N3O2S/c1-26(24,25)23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13,23H,1H3,(H,21,22)
  • InChiKey: QDTNJAYLSJACEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(9-acridinylamino)phenyl]methanesulfonamide
  • 4'-(9-acridinylamino)methanesulfonanilide
  • Amsacrine
  • 53478-38-9
  • 9-(4-(Methanesulfonamido)anilino)acridine
  • BRN 0496528
  • CCRIS 4546
  • Methanesulfonamide, N-(4-(9-acridinylamino)phenyl)-
  • Methanesulfonanilide, 4'-(9-acridinylamino)-
  • N-(4-(9-Acridinylamino)phenyl)methanesulfonamide
  • N-(p-(9-Acridinylamino)phenyl)methanesulfonamide
  • SN 11838
  • NCI60_001123
  • 5-22-11-00025 (Beilstein Handbook Reference)

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Trichomonas vaginalis PIKK family atypical protein kinase 0.0110191 0.162499 0.345298
Echinococcus multilocularis fk506 binding protein 0.0134725 0.2386 0.2386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0141251 0.258844 0.550027
Schistosoma mansoni immunophilin 0.0134725 0.2386 0.2386
Trichomonas vaginalis PIKK family atypical protein kinase 0.00722208 0.0447188 0.0950244
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00887309 0.0959315 0.203848
Toxoplasma gondii non-specific serine/threonine protein kinase 0.00631632 0.0166229 0.056973
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0380188 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125753 0.210771 0.447875
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.00805691 0.0706143 0.0706143
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0141251 0.258844 0.258844
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0209519 0.470603 1
Leishmania major peptidylprolyl isomerase-like protein 0.0134725 0.2386 0.41335
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.00994787 0.12927 0.32829
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.012284 0.201733 0.201733
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0101676 0.136086 0.289173
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0184748 0.393767 0.836729
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0134725 0.2386 0.595555
Trichomonas vaginalis conserved hypothetical protein 0.00631632 0.0166229 0.0353226
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00805691 0.0706143 0.150051
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125591 0.210267 0.446803
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0134725 0.2386 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0134725 0.2386 0.2386
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0148837 0.282373 0.600024
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0134725 0.2386 0.2386
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0209519 0.470603 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0158473 0.312266 0.793021
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0184748 0.393767 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158636 0.31277 0.664616
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125753 0.210771 0.447875
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0134725 0.2386 0.605941
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0134725 0.2386 0.507008
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0209519 0.470603 1
Loa Loa (eye worm) FKBP5 protein 0.0134725 0.2386 0.271989
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122321 0.200123 0.425248
Trichomonas vaginalis PIKK family atypical protein kinase 0.00994787 0.12927 0.27469
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0109261 0.159614 0.389679
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0209519 0.470603 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0209519 0.470603 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0184748 0.393767 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0184748 0.393767 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0134725 0.2386 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0134725 0.2386 0.507008
Entamoeba histolytica hypothetical protein 0.0169943 0.347844 0.739146
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0169943 0.347844 0.739146
Trypanosoma cruzi target of rapamycin kinase 3 0.0158473 0.312266 0.663543
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0166233 0.336334 0.714688
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0170669 0.350094 0.743927
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0184748 0.393767 0.836729
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.00590804 0.00395839 0.00841132
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00805691 0.0706143 0.150051
Schistosoma mansoni immunophilin 0.0134725 0.2386 0.2386
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0184748 0.393767 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00813969 0.0731819 0.155507
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.00805691 0.0706143 0.17933
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.018803 0.403947 0.858361
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125753 0.210771 0.447875
Loa Loa (eye worm) hypothetical protein 0.012284 0.201733 0.229962
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116962 0.1835 0.389926
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0134725 0.2386 0.595555
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0209519 0.470603 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184748 0.393767 0.836729
Trichomonas vaginalis PIKK family atypical protein kinase 0.00994787 0.12927 0.27469
Trichomonas vaginalis PIKK family atypical protein kinase 0.0110191 0.162499 0.345298
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0134725 0.2386 0.271989
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0380188 1 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0141251 0.258844 0.258844
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0166233 0.336334 0.336334
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00887309 0.0959315 0.109356
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0184748 0.393767 0.836729
Schistosoma mansoni voltage-gated potassium channel 0.00978275 0.124148 0.124148
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0134725 0.2386 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0184748 0.393767 0.393767
Leishmania major fk506-binding protein 1-like protein 0.0134725 0.2386 0.41335
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0345312 0.89182 0.89182
Leishmania major hypothetical protein, conserved 0.014051 0.256544 0.481191
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Loa Loa (eye worm) hypothetical protein 0.00761533 0.056917 0.0648818
Toxoplasma gondii target of rapamycin (TOR), putative 0.0151866 0.291768 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00994787 0.12927 0.27469
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0134725 0.2386 0.2386
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0134725 0.2386 0.507008
Loa Loa (eye worm) phosphatidylinositol 3 0.0184748 0.393767 0.44887
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0134725 0.2386 0.507008
Schistosoma mansoni voltage-gated potassium channel 0.00978275 0.124148 0.124148
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.012284 0.201733 0.201733
Schistosoma mansoni immunophilin 0.012284 0.201733 0.201733
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158636 0.31277 0.664616
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0134725 0.2386 0.605941
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0184748 0.393767 0.836729
Loa Loa (eye worm) phosphatidylinositol 3 0.0113895 0.173989 0.198336
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0184748 0.393767 0.393767
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.00805691 0.0706143 0.150051
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0166233 0.336334 0.714688
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00887309 0.0959315 0.0959315
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0113895 0.173989 0.169071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125591 0.210267 0.446803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158636 0.31277 0.664616
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132361 0.231269 0.49143
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.00738756 0.0498516 0.126602
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0166233 0.336334 0.336334
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0134725 0.2386 0.507008
Trypanosoma cruzi hypothetical protein, conserved 0.0119021 0.189888 0.403499
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184748 0.393767 0.836729
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0148837 0.282373 0.600024
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.00805691 0.0706143 0.150051
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.00805691 0.0706143 0.150051
Loa Loa (eye worm) phosphatidylinositol 3 0.0340612 0.877241 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.00722208 0.0447188 0.0950244
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0184748 0.393767 0.393767
Giardia lamblia GTOR 0.0184748 0.393767 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.00805691 0.0706143 0.150051
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0158473 0.312266 0.691862
Trichomonas vaginalis PIKK family atypical protein kinase 0.0110191 0.162499 0.345298
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0113895 0.173989 0.441857
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0134725 0.2386 0.507008
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0134725 0.2386 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.00805691 0.0706143 0.150051
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0345312 0.89182 0.89182
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.00892753 0.0976199 0.247913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125591 0.210267 0.446803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158636 0.31277 0.664616
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0184748 0.393767 0.836729
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0143074 0.264497 0.562039
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0184748 0.393767 0.836729
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00887309 0.0959315 0.0959315
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158636 0.31277 0.664616
Loa Loa (eye worm) hypothetical protein 0.00631632 0.0166229 0.0189491
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0166233 0.336334 0.714688
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0134725 0.2386 0.2386
Loa Loa (eye worm) hypothetical protein 0.00682675 0.032456 0.0369977
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132361 0.231269 0.49143
Loa Loa (eye worm) phosphatidylinositol 3 0.00590804 0.00395839 0.00451232
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0166233 0.336334 0.336334
Trichomonas vaginalis immunophilin, putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125591 0.210267 0.446803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113895 0.173989 0.369714
Loa Loa (eye worm) hypothetical protein 0.0141251 0.258844 0.295066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151866 0.291768 0.619988
Trichomonas vaginalis PIKK family atypical protein kinase 0.00994787 0.12927 0.27469
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0209519 0.470603 1
Trichomonas vaginalis fk506-binding protein, putative 0.0134725 0.2386 0.507008
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00813969 0.0731819 0.155507
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0380188 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 102 % In vivo tumor cell selectivity (ILSmax values)for percentage increase in life span of treated animals over that of P388 tumor bearing untreated control animals ChEMBL. 6747989
Activity (functional) = 102 % In vivo tumor cell selectivity (ILSmax values)for percentage increase in life span of treated animals over that of P388 tumor bearing untreated control animals ChEMBL. 6747989
Activity (functional) = 45 mg kg-1 Antitumor activity against mouse L1210 cells allografted in ip dosed mouse assessed as dose required for maximum increase in life span administered qd from day 1 to 5 of challenge ChEMBL. 903915
Activity (ADMET) = 45 mg kg-1 Toxicity in ip dosed mouse assessed as optimum dose that providing maximum increase in life span administered qd for 1 to 5 days ChEMBL. 850238
Activity (ADMET) = 45 mg kg-1 Toxicity in sc implanted mouse L1210 cells allografted C3H/DBA2 F1 hybrid hybrid mouse assessed as optimum dose required to increase life span treated ip after 24 hrs after tumor inoculation and continued for 5 days ChEMBL. 894684
Activity (functional) = 45 mg kg-1 Antitumor activity against mouse L1210 cells allografted in ip dosed C3H X DBA2 F1 mouse assessed as optimum dose required to cause greatest life extension administered as qd for 5 days ChEMBL. 926112
Activity (functional) = 45 mg/kg/day Antitumor activity against mouse L1210 cells transfected in ip dosed C3H/DBA2 F1 mouse qd administered for 5 days ChEMBL. 619148
Activity (functional) = 45 mg/kg/day Antitumor activity against mouse L1210 cells allografted in ip dosed C3H/DBA2 F1 mouse assessed as optimum dose required to increase in maximum life span administered as qd for 5 days ChEMBL. 950644
C50 (functional) = 8.9 uM Inhibitory concentration against ethidium binding to DNA ChEMBL. 7205885
D50 (functional) = 35 mg kg-1 day-1 In vivo dose of drug needed for a percentage increase of 50% in life span of tumor-bearing mice compared to untreated controls after inoculation of 10e6 P388 leukemia cells ChEMBL. 6747989
D50 (functional) = 35 mg kg-1 day-1 In vivo dose of drug needed for a percentage increase of 50% in life span of tumor-bearing mice compared to untreated controls after inoculation of 10e6 P388 leukemia cells ChEMBL. 6747989
IC50 (functional) = 35 nM Inhibitory concentration of the compound to reduce the growth of L1210 cells by 50% after 70 h . ChEMBL. 3820217
IC50 (functional) = 35 nM Inhibitory concentration of the compound to reduce the growth of L1210 cells by 50% after 70 h . ChEMBL. 3820217
IC50 (functional) < 1 uM Concentration required to reduce growth of human jurkat leukemia cells to 50% of control cultures, determined using a 72 hr continuous exposure ChEMBL. 8182707
IC50 (functional) < 1 uM Concentration required to reduce growth of human jurkat leukemia cells to 50% of control cultures, determined using a 72 hr continuous exposure ChEMBL. 8182707
IC50 (functional) = 3 uM Concentration required to reduce incorporation of [3H]-hypoxanthine by P. falciparum strain K1 to 50% of controls, determined using a 24 hr continuous exposure ChEMBL. 8182707
IC50 (functional) = 3 uM Concentration required to reduce incorporation of [3H]-hypoxanthine by P. falciparum strain K1 to 50% of controls, determined using a 24 hr continuous exposure ChEMBL. 8182707
ID50 (functional) = 35 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
ID50 (functional) = 35 nM Concentration for inhibiting the growth of L1210 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 35 nM Reduce in the cell count when drug added to the murine L1210 leukemia cell cultures for 70 h ChEMBL. 6688830
ID50 (functional) = 35 nM In vitro test for 50% reduction of cell number (of control) after 70 h incubation with cultures of murine L1210 leukemia cells ChEMBL. 6747989
ID50 (functional) = 35 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
ID50 (functional) = 35 nM Concentration for inhibiting the growth of L1210 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 35 nM Reduce in the cell count when drug added to the murine L1210 leukemia cell cultures for 70 h ChEMBL. 6688830
ID50 (functional) = 35 nM In vitro test for 50% reduction of cell number (of control) after 70 h incubation with cultures of murine L1210 leukemia cells ChEMBL. 6747989
ID50 (functional) = 40 nM Concentration for inhibiting the growth of P-388 cells by 50% over 3 days was determined ChEMBL. 7143362
ID50 (functional) = 40 nM Concentration for inhibiting the growth of P-388 cells by 50% over 3 days was determined ChEMBL. 7143362
ILS (functional) = 93 % Percentage increase in life span was measured for P-388 cells in culture after interperitoneal administration of a dose of 150 mg/kg ChEMBL. 7143362
ILS (functional) = 93 % Percentage increase in life span was measured for P-388 cells in culture after interperitoneal administration of a dose of 150 mg/kg ChEMBL. 7143362
ILS (functional) = 107 % Percentage increase in life span of drug-treated tumor bearing controls was determined ChEMBL. 6546591
ILS (functional) = 107 % Percentage increase in life span of drug-treated tumor bearing controls was determined ChEMBL. 6546591
ILS (functional) = 107 % Antitumor activity against mouse L1210 cells allografted in ip dosed BDF1 mouse at optimum dose administered qd for 5 days relative to control ChEMBL. 671464
ILS (functional) = 131 % Maximum percent increase in life span of mice was determined by L1210 assay ChEMBL. 7205885
ILS (functional) = 131 % Percent increase in the life span of treated mice over a group of control mice injected with p388 tumor alone when administered intraperitoneally(66) as a solution in 0.1 mL of 30%,v/v, ethanol/water ChEMBL. 6688830
ILS (functional) = 131 % Maximum percent increase in life span of mice was determined by L1210 assay ChEMBL. 7205885
ILS (functional) = 131 % Percent increase in the life span of treated mice over a group of control mice injected with p388 tumor alone when administered intraperitoneally(66) as a solution in 0.1 mL of 30%,v/v, ethanol/water ChEMBL. 6688830
K (functional) = 1.5 Binding constant to poly (dA-dT) was determined in calf thymus DNA by a fluorometric method ChEMBL. 6688830
LD10 (ADMET) = 66 mg kg-1 Drug dose that is lethal to 10% of animals was measured ChEMBL. 7205885
LD10 (ADMET) = 66 mg kg-1 Drug dose that is lethal to 10% of animals was measured ChEMBL. 7205885
LD10 (ADMET) = 66 mg kg-1 Toxicity in ip dosed C3H/DBA2F1 hybrid mouse allografted with mouse L1210 cells administered for 5 days measured up to 8 days ChEMBL. 660586
LD10 (ADMET) = 66 mg kg-1 day-1 In vivo toxicity (qd 1-5), determined using the intraperitoneal implantation of L1210 leukemia cells in mice ChEMBL. 6988589
LD10 (ADMET) = 66 mg kg-1 day-1 In vivo toxicity (qd 1-5), determined using the intraperitoneal implantation of L1210 leukemia cells in mice ChEMBL. 6988589
Log 1/C (functional) = 4.29 The mutagenic effectiveness, lowest molar concentration required for a constant proportion of revertant colonies (chosen as 50 per 10E8 bacteria) ChEMBL. 6988589
Log 1/D40 (functional) = 4.43 Drug dose in (mg/kg)/day to provide an increase in life span of 40% was determined ChEMBL. 6988589
Log 1/D50 (functional) = 4.27 Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice. ChEMBL. 7069706
Log 1/D50 (functional) = 4.27 Dose of the drug (mol /kg) providing a 50% life extension in L1210 assays when given at qd 1-5 schedule . ChEMBL. 3820217
Log 1/LD10 (ADMET) = 3.78 Compound concentration in mole/kg/day lethal to 10% of mice ChEMBL. 7069706
Log D50 (ADMET) = 1.04 Concentration of drug needed to kill Salmonella typhimurium strain TA 1537 grown on histidine-enriched medium ChEMBL. 6988589
Log ILS max (functional) = 2.12 Percent increase in life span in L1210 assay at the LD10 dose ChEMBL. 6988589
Log K (binding) = 6.15 Association constant for binding to poly [d(A-T)] ChEMBL. 7205885
Log K (binding) = 6.15 Antitumor activity as association constant for DNA binding to poly (dA.dT) ChEMBL. 7143362
Log K (ADMET) = 6.15 Binding affinity towards poly[d(A-T)] (fluorometric method) ChEMBL. 6747989
Log K (binding) = 6.2 Binding constant for DNA by ethidium bromide displacement ChEMBL. 6546591
Log K (binding) = 6.27 Association constant for binding to poly [d(G-C)] ChEMBL. 7205885
Log Kd (binding) = 5.63 DNA binding dissociation constant as KD ChEMBL. 6708048
Log M50 (functional) = 2.1 Mutagenic efficiency, measured as the concentration providing 50% inhibition of Salmonella typhimurium strain TA 1537 growth in drug induced-mutant colonies ChEMBL. 6988589
OD (functional) = 66 Optimal dose administered intraperitoneally in ChEMBL. 6688830
OD (functional) = 45 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated L1210 leukemia cells ChEMBL. 6546591
OD (functional) = 45 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated L1210 leukemia cells ChEMBL. 6546591
OD (functional) = 150 mg kg-1 day-1 In vivo inhibition of P388 in mice for optimal (highest nonacutely toxic) dose (OD) ChEMBL. 6747989
OD (functional) = 150 mg kg-1 day-1 In vivo inhibition of P388 in mice for optimal (highest nonacutely toxic) dose (OD) ChEMBL. 6747989
pKa = 7.19 Dissociation constant of the compound in aqueous DMF. ChEMBL. 6546591
pKa = 7.19 Ionization constant (pKa) ChEMBL. 6988589
pKa = 7.19 Ionisation constant (pKa) ChEMBL. 7205885
pKa (ADMET) = 7.19 Acid dissociation constant was determined ChEMBL. 6688830
pKa = 7.19 Ionization constant (pKa) ChEMBL. 7069706
Rm (ADMET) = 0 Relative measure (Rm) of lipophilic/hydrophilic balance from partition chromatography ChEMBL. 6988589
Rm = 0 Chromatographic measure of drug lipophilicity ChEMBL. 6688830
Rm = 0 Lipophilicity (Rm) (liquid chromatography) ChEMBL. 6747989
T1/2 (ADMET) = 0.92 min Half life of the drug was determined in the presence of 2-mercaptoethanol ChEMBL. 6688830
TI (ADMET) < 0.3 In vitro therapeutic index value is the ratio between IC50 values of [J] and [P] ChEMBL. 8182707

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 8182707
Homo sapiens ChEMBL23 8182707
Mus musculus ChEMBL23 3820217

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

10 literature references were collected for this gene.

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