lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(S)nc2sc3c(c12)CCCCC3
InChIKey: JHPRORLRWKGJAY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.38, ALogP 2.83, HBA 5, HBD 2, PSA 51.8, QED 0.43
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCC3
InChIKey: WDDBZCKBRCTSOZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): Nc1nc(S)nc2sc3c(c12)CCCC3
InChIKey: BVCFRCXNYKHHCX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.35, ALogP 2.44, HBA 5, HBD 2, PSA 51.8, QED 0.55
Compound (SMILES): Nc1nc(SCC(=O)O)nc2sc3c(c12)CCCC3
InChIKey: ZFXDDNGONAAPPZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 2.33, HBA 6, HBD 2, PSA 89.1, QED 0.67
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc3c(c12)CCCC3
InChIKey: UBNBVZCXKQTSLP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 3.88, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIKey: HNTYFPDRWSPGSQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.41, ALogP 3.26, HBA 5, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): CNc1ncnc2sc3c(c12)CCCC3
InChIKey: YKMNGLGIQNNJHU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 2.61, HBA 4, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): NCCNc1ncnc2sc3c(c12)CCCC3
InChIKey: WNXPRLHEOFLIFV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 1.94, HBA 5, HBD 2, PSA 63.83, QED 0.87
Compound (SMILES): CC(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: XSCMNQGFHHGUOU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 4.74, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1nc(N2CCCCC2)c2c3c(sc2n1)CCCC3
InChIKey: WUJLSKGQAUVXCX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.4, ALogP 3.56, HBA 4, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)CC1CC3C1
InChIKey: XEUBTTRVVBEFAF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 217.3, ALogP 2.32, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1CCc2c(sc3ncnc(N)c23)C1
InChIKey: OHTRNARYCIBLLU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.31, ALogP 2.4, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1(C)CCc2sc3ncnc(N)c3c21
InChIKey: YLUHUQPDKGYXHV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.31, ALogP 2.5, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CC1CCCc2sc3ncnc(N)c3c21
InChIKey: HHDQALFTQXKWNB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 219.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: ZGTXTQCWNZHCTO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): N#Cc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: YMOQXWZHWKGHDL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
InChIKey: NEENUNMYDGJESP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIKey: VHKTYLGQJQSOME-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.47, ALogP 3.62, HBA 6, HBD 1, PSA 82.43, QED 0.67
Compound (SMILES): N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c(F)c1
InChIKey: BCEDZLYJBQQWGS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.46, ALogP 3.76, HBA 6, HBD 1, PSA 82.43, QED 0.65
Compound (SMILES): CCSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: DVMUNRCJIGJKOU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 279.39, ALogP 2.57, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: ZSMPACFXQJXISL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.42, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCCCSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: IMALCLCDDAKRLE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 307.44, ALogP 3.35, HBA 5, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): N#CCSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: XPMCNCTVSVWOEE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 290.37, ALogP 2.07, HBA 6, HBD 1, PSA 82.43, QED 0.85
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CC2)[nH]1
InChIKey: JFEDUZWKJGXNSW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.43, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCC2)[nH]1
InChIKey: OLYLJSVMJFEUDR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 319.46, ALogP 3.35, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCCC2)[nH]1
InChIKey: VMGDMEVHQBABGF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.48, ALogP 3.74, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCC2CCCCC2)[nH]1
InChIKey: BJVWXGYDDZAXIF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.51, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CN1
InChIKey: JHPQJNGILTVIRT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.22, ALogP 3.01, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1
InChIKey: BJKUVAVJXSIUGS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 370.25, ALogP 3.4, HBA 3, HBD 1, PSA 44.7, QED 0.84
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: ZWSKQYINLNUCMK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.25, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: IUHVMLFHPCILSJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.8, ALogP 3.97, HBA 4, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1Cl
InChIKey: JFJDDFYRSYRPDO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.7, ALogP 4.73, HBA 4, HBD 0, PSA 41.9, QED 0.69
Compound (SMILES): CCOC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: WOQZROCEBJQFCD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.28, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)c1ccccc1
InChIKey: XDMNBOFNCLFESD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.91, ALogP 5.22, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)c1ccco1
InChIKey: IPLMZBHGWQTVKV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.87, ALogP 4.82, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)Cc1ccccc1
InChIKey: DRAZUEOWMJIATC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 417.94, ALogP 5.15, HBA 3, HBD 1, PSA 44.7, QED 0.6
Compound (SMILES): COCC(=O)NCCN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: QOYJYGFUURRQIC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.87, ALogP 3.56, HBA 4, HBD 1, PSA 53.93, QED 0.84
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)CN(C)C
InChIKey: PYIOPAPWQWWKQU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.91, ALogP 3.47, HBA 4, HBD 1, PSA 47.94, QED 0.83
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ISTGOQSKRPIJRK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.03, ALogP 5.35, HBA 5, HBD 0, PSA 48.38, QED 0.61
Compound (SMILES): CC(=O)N1CCN(CCN2C(C)=Nc3ccc(Cl)cc3C2c2ccccc2)CC1
InChIKey: DEUBJXROHNXFGK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.95, ALogP 3.96, HBA 4, HBD 0, PSA 39.15, QED 0.77
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1
InChIKey: LBUDDWJCDOEEEH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.99, ALogP 4.35, HBA 4, HBD 0, PSA 39.15, QED 0.7
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: YOCHTZPEUSEBET-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.02, ALogP 5.25, HBA 4, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)c2ccco2)CC1
InChIKey: LZBVDXKZVXPKHV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.98, ALogP 4.85, HBA 5, HBD 0, PSA 52.29, QED 0.54
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: DMDUNKJIPVDDRQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.05, ALogP 5.18, HBA 4, HBD 0, PSA 39.15, QED 0.48
Compound (SMILES): COCC(=O)N1CCN(CCN2C(C)=Nc3ccc(Cl)cc3C2c2ccccc2)CC1
InChIKey: YCPGRDBIXZIUDD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.98, ALogP 3.59, HBA 5, HBD 0, PSA 48.38, QED 0.69
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChIKey: FPYXGFFQMKFPNO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.02, ALogP 3.5, HBA 5, HBD 0, PSA 42.39, QED 0.67
Compound (SMILES): CC1=Nc2ccccc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: SPBRHITZBQNEJB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.48, ALogP 4.63, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: UEFNTODLMJRKMJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.38, ALogP 5.39, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CC1=Nc2ccc(-c3ccco3)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: OKTFKVGDFAIBPE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.54, ALogP 5.89, HBA 4, HBD 0, PSA 31.98, QED 0.54
Compound (SMILES): CC1=Nc2ccc(I)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: SEWMCYCSJBZMEF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.38, ALogP 5.23, HBA 3, HBD 0, PSA 18.84, QED 0.58
Compound (SMILES): CC1=Nc2ccc(-c3ccccc3)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: PKQKKWTWBCGHPC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.58, ALogP 6.29, HBA 3, HBD 0, PSA 18.84, QED 0.49
Compound (SMILES): CC1=Nc2ccc(-c3ccncc3)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: WCTUTLHCXSNNFG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.57, ALogP 5.69, HBA 4, HBD 0, PSA 31.73, QED 0.54
Compound (SMILES): CC1=Nc2ccc(-c3ccsc3)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: ZEQUNNMLKORYCR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.61, ALogP 6.36, HBA 4, HBD 0, PSA 18.84, QED 0.48
Compound (SMILES): CC1=Nc2ccc(-c3cccc4ccccc34)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: QAHDOVUDNOQQDS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.64, ALogP 7.45, HBA 3, HBD 0, PSA 18.84, QED 0.31
Compound (SMILES): CC1=Nc2ccc(-c3cc4ccccc4o3)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: QPUPHEFBIFHKJD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.6, ALogP 7.04, HBA 4, HBD 0, PSA 31.98, QED 0.33
Compound (SMILES): CC1=Nc2c(Br)cc(Cl)cc2C(c2ccccc2)N1CCCN(C)C
InChIKey: FCRPEAMLVUUEIR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 420.78, ALogP 5.51, HBA 3, HBD 0, PSA 18.84, QED 0.63
Compound (SMILES): CC1=Nc2c(-c3ccccc3)cc(Cl)cc2C(c2ccccc2)N1CCCN(C)C
InChIKey: FJNFARLQXKFPSM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.98, ALogP 6.41, HBA 3, HBD 0, PSA 18.84, QED 0.46
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCCN(C)C
InChIKey: RZVYHDCYMAMDJY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.91, ALogP 5.06, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(Cl)c(Cl)c2)N1CCN1CCCCC1
InChIKey: CNIWVYQWASHJBK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.81, ALogP 6.59, HBA 3, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C(C)(C)C)cc2)N1CCN1CCCCC1
InChIKey: AVOCSWBCFNLNCB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.03, ALogP 6.58, HBA 3, HBD 0, PSA 18.84, QED 0.55
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2cccc(F)c2)N1CCN1CCCCC1
InChIKey: LIPVOQPZUZZUSD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.91, ALogP 5.42, HBA 3, HBD 0, PSA 18.84, QED 0.7
Compound (SMILES): COc1cccc(C2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)c1
InChIKey: LPDRIPSSVYFIBE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.95, ALogP 5.29, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(C2CCCCC2)N1CCN1CCCCC1
InChIKey: RMIFMNMVSKAOOA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 373.97, ALogP 5.81, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(O)(c2ccc(F)cc2)N1CCN1CCCCC1
InChIKey: YWBGXQZGUXLDBR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.91, ALogP 4.52, HBA 4, HBD 1, PSA 39.07, QED 0.82
Compound (SMILES): COc1ccc(C2(O)c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1
InChIKey: UWSCOBDKVTYQGB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.95, ALogP 4.39, HBA 5, HBD 1, PSA 48.3, QED 0.79
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(O)(c2ccc(C)cc2)N1CCN1CCCCC1
InChIKey: BAKRJLKWGGXQFY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.95, ALogP 4.69, HBA 4, HBD 1, PSA 39.07, QED 0.81
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(Cl)cc2)N1CCN1CCCCC1
InChIKey: VJOLHYVXOROYEL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.37, ALogP 5.93, HBA 3, HBD 0, PSA 18.84, QED 0.63
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)N1CCN1CCCCC1
InChIKey: SINWSUOPCAYYAB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.91, ALogP 5.42, HBA 3, HBD 0, PSA 18.84, QED 0.7
Compound (SMILES): COc1ccc(C2c3cc(Cl)ccc3N=C(C)N2CCN2CCCCC2)cc1
InChIKey: DABKRNFTYNKBOJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.95, ALogP 5.29, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCN1CCCCC1
InChIKey: HSQMVGBVMYMIES-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.95, ALogP 5.59, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2cccc(Cl)c2)N1CCN1CCCCC1
InChIKey: ILPZCLKVHPCMFM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.37, ALogP 5.93, HBA 3, HBD 0, PSA 18.84, QED 0.63
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2cccc(C)c2)N1CCN1CCCCC1
InChIKey: FQJLINCCXCOPSK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.95, ALogP 5.59, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C)c(C)c2)N1CCN1CCCCC1
InChIKey: UADSWZIMTBPHKD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.98, ALogP 5.9, HBA 3, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(Cc2ccccc2)N1CCN1CCCCC1
InChIKey: ASXCCQZONDDWOB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.95, ALogP 5.48, HBA 3, HBD 0, PSA 18.84, QED 0.68
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(O)cc2)N1CCN1CCCCC1
InChIKey: GWFSDJILIFKUIA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.92, ALogP 4.99, HBA 4, HBD 1, PSA 39.07, QED 0.81
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2cccc(O)c2)N1CCN1CCCCC1
InChIKey: HBKDSOFTLPIJDJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.92, ALogP 4.99, HBA 4, HBD 1, PSA 39.07, QED 0.81
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-VZWAGXQNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-MKQKURRLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-KDBYPZKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-VZWAGXQNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-MKQKURRLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXUANUCGSZCMIN-ZCNBPVIYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1046.77
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PZAADDBETNQQNV-ATUSIUITSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 920.88, ALogP -1.55, HBA 24, HBD 1, PSA 336.8, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-VVSAWPALSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-VVSAWPALSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-KDBYPZKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: MDOLOCZTJCAHOL-VDKXHGCISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 752.52, ALogP -4.94, HBA 17, HBD 8, PSA 294.31, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: PTBCKYJNVBXVED-OHQXVXRSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 626.62, ALogP -5.55, HBA 17, HBD 8, PSA 294.31, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-RTJMFUJLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-CAKRBILKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): CC1CCN(c2cc3ncnc(SCC(=O)O)c3s2)CC1
InChIKey: WWWBMCWMIYXZEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 3.1, HBA 6, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: KGLQMZWSWMDATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 320.76, ALogP 3.48, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ncnc(OCC(=O)O)c3s2)cc1
InChIKey: CPHFMFDAKVAYBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 2.78, HBA 6, HBD 2, PSA 101.41, QED 0.74
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc4c(c3)CCC(=O)N4)sc12
InChIKey: BTIVHIFLTSHJBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.38, ALogP 2.71, HBA 6, HBD 2, PSA 101.41, QED 0.75
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc4[nH]ccc4c3)sc12
InChIKey: JPXVXGRMJLCBEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.35, ALogP 3.3, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc4[nH]ncc4c3)sc12
InChIKey: IWDISKBCTNXZQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.34, ALogP 2.7, HBA 6, HBD 2, PSA 100.99, QED 0.6
Compound (SMILES): O=C(O)CNc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: KVDAKAOBOCDYOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.77, ALogP 3.51, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CN(CC(=O)O)c1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: TVTJYECOKPXFCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.8, ALogP 3.53, HBA 5, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc21
InChIKey: DVDGHCLLWLHYLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human M3 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 329.35, ALogP 3.43, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc21
InChIKey: IUTQZHKFJYKMRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human M3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 327.36, ALogP 3, HBA 5, HBD 2, PSA 59.31, QED 0.78
Compound (SMILES): Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2c1CCCC2
InChIKey: ITXRGZRPRZJEGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human M3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 331.39, ALogP 2.73, HBA 5, HBD 2, PSA 59.31, QED 0.91
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Oc4nn(-c5c(O)cccc5F)c5c4CCCC5)CC3)ccc(O)c2[nH]1
InChIKey: MWNIKTJZFRMVQT-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human M3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 675.85, ALogP 6.04, HBA 9, HBD 5, PSA 135.87, QED 0.09
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: YQKKZNSKOPPFHY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.92, ALogP 5.19, HBA 6, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: UJKRVNQXSJVFMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.52, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: LKSDTUSIVJELJD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.52, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CSc1nc(NCc2ccccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: LZNGDDGHDNTMEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.97, ALogP 5.62, HBA 6, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: WFMZQMTTZLWZQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.5, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: RUGWEHSJQOJATO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.95, ALogP 5.75, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: JSXXDWHFXXQDDJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.4, ALogP 5.86, HBA 6, HBD 1, PSA 55.63, QED 0.29
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: OBXCVSNLDISGTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 347.4, ALogP 3.82, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: DYUFLOSTYFXIGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.83, ALogP 4.47, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12
InChIKey: DJHPOUAVHNJDOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.28, ALogP 4.3, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIKey: ZISKUCQUHPVISM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 320.37, ALogP 3.67, HBA 5, HBD 1, PSA 63.08, QED 0.59