lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ncc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: RKWXPIYERBUCFH-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 526.98, ALogP 4.55, HBA 7, HBD 2, PSA 114.93, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnn3)cc2Cl)(c2ccccc2)CC1
InChIKey: NBDSNPLEJYAVSO-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 561.43, ALogP 5.2, HBA 7, HBD 2, PSA 114.93, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: QFZANDXOHZBYHY-SSEXGKCCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 574.47, ALogP 6.12, HBA 6, HBD 2, PSA 102.04, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIKey: BKKFOXNKEMYIFP-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: Q3B7M2
Assay: Inhibition of bovine liver glyoxalase 2
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 2033.92
Compound (SMILES): O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIKey: GPQWPFYRTPOFJE-UHFFFAOYSA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: Q3B7M2
Assay: Inhibition of bovine liver glyoxalase 2
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1611.28
Compound (SMILES): NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: OMJOQPXOOYGNMN-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human glyoxalase 1
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 547.97, ALogP -0.23, HBA 9, HBD 7, PSA 228.46, QED 0.12
Compound (SMILES): CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: OXKWQYLSWYOIGY-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human glyoxalase 1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.96, ALogP 0.49, HBA 9, HBD 6, PSA 202.44, QED 0.14
Compound (SMILES): CCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: MDLPSXPTLKFLQJ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human glyoxalase 1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 577.01, ALogP 0.85, HBA 10, HBD 6, PSA 211.67, QED 0.09
Compound (SMILES): Cc1cnc(N)c(CN/C(=N\C#N)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIKey: AXSDPQNHGXRWSS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 396.46, ALogP 2.75, HBA 7, HBD 4, PSA 150.34, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(N/C(=N/C#N)NCc2nc(C3CC3)cnc2N)cc1
InChIKey: WIBNZLWPVAVXKF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.49, ALogP 3.32, HBA 7, HBD 4, PSA 150.34, QED 0.33
Compound (SMILES): CCCc1cnc(N)c(CN/C(=N\C#N)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: QSSWEWIMNPALFZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 366.39, ALogP 1.48, HBA 7, HBD 4, PSA 158.01, QED 0.3
Compound (SMILES): CCCc1cnc(N)c(CN/C(=N\C#N)Nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIKey: GTKZWAFUWVQNCJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.6, ALogP 5.03, HBA 6, HBD 3, PSA 132.32, QED 0.17
Compound (SMILES): CC(=O)/N=C(\NCc1nc(Cl)cnc1N)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: KKECJRBZFARAMT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.9, ALogP 3.16, HBA 6, HBD 4, PSA 143.62, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(N/C(=N/C(=O)c2ccccc2)NCc2nc(Cl)cnc2N)cc1
InChIKey: BRKDUUZCHIMSCW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 495.97, ALogP 4.46, HBA 6, HBD 4, PSA 143.62, QED 0.3
Compound (SMILES): CCOC(=O)/N=C(\NCc1nc(C2CC2)cnc1N)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: NWKDCIRLXNUAMQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.42, ALogP 2.08, HBA 7, HBD 4, PSA 160.52, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)/N=C(\NCc2nc(C3CC3)cnc2N)Nc2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: HURMRSSQGFVMFK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.49, ALogP 3.08, HBA 6, HBD 4, PSA 151.29, QED 0.26
Compound (SMILES): Nc1ncc(C2CC2)nc1CN/C(=N\C(=O)c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: KIWJXOXYQFQNQS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.91, ALogP 3.42, HBA 6, HBD 4, PSA 151.29, QED 0.25
Compound (SMILES): COc1ccc(C(=O)/N=C(\NCc2nc(C3CC3)cnc2N)Nc2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: UCWNBLQIZGARNK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.49, ALogP 2.78, HBA 7, HBD 4, PSA 160.52, QED 0.24
Compound (SMILES): CCCc1cnc(N)c(CN/C(=N\C(=O)c2ccccc2)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: TYVMBANLUDFYSH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.48, ALogP 2.84, HBA 6, HBD 4, PSA 151.29, QED 0.26
Compound (SMILES): CCCc1cnc(N)c(CN/C(=N\C(=O)c2ccc(Cl)cc2)Nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIKey: GOCHRDPQCUPVEC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 618.14, ALogP 7.04, HBA 5, HBD 3, PSA 125.6, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(N/C(=N/S(C)(=O)=O)NCc2nc(C3CC3)cnc2N)cc1
InChIKey: ADFZEDXBJYDMPS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.58, ALogP 2.8, HBA 7, HBD 4, PSA 160.69, QED 0.36
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCOC3)n(C3CCCC3)n2)c1
InChIKey: ZBHXJFIKXIBKBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 323.4, ALogP 3.51, HBA 6, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): N#Cc1ccnc(Nc2nc(C3CC3)c(C3CCN(C4COC4)CC3)s2)c1
InChIKey: ZDBCVOUBHOHGIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 381.51, ALogP 3.61, HBA 7, HBD 1, PSA 74.07, QED 0.85
Compound (SMILES): N#Cc1ccnc(Nc2cn(C3CCN(C4COC4)CC3)c(C3CCCC3)n2)c1
InChIKey: DJRNYYYLLGVMGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): CCc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1
InChIKey: UKZDDUFFSFEDPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-LO in mouse BMM cells assessed as formation of LTC4 after 30 mins by enzyme immunoassay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 487.56, ALogP 5.42, HBA 7, HBD 4, PSA 135, QED 0.07
Compound (SMILES): N/C(=N\O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1
InChIKey: BBIHNWXCAPRXPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-LO in mouse BMM cells assessed as formation of LTC4 after 30 mins by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.51, ALogP 4.85, HBA 7, HBD 4, PSA 135, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1
InChIKey: HFTRNYFARDMCBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-LO in mouse BMM cells assessed as formation of LTC4 after 30 mins by enzyme immunoassay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 489.53, ALogP 4.86, HBA 8, HBD 4, PSA 144.23, QED 0.08
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2ON=C(Br)C2C1
InChIKey: FVIVMMUMGFNSJD-SLTAFYQDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 422.28, ALogP 2.08, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIKey: FVIVMMUMGFNSJD-ILXRZTDVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 422.28, ALogP 2.08, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1
InChIKey: FVIVMMUMGFNSJD-SOUVJXGZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.28, ALogP 2.08, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC2ON=C(Br)C2C1)OCc1ccccc1
InChIKey: CSFRNUTUVLLJJY-XBMUEBEBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.23, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2ON=C(Br)C2C1
InChIKey: SHWQLRPDJNVQSQ-SLTAFYQDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 17730 nM (pChEMBL 4.75)
Descriptors: MW 438.32, ALogP 2.69, HBA 5, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1CC2ON=C(Br)C2C1
InChIKey: BRHSMQQSFVSWJX-PCKAHOCUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.31, ALogP 2.47, HBA 5, HBD 1, PSA 80.23, QED 0.67
Compound (SMILES): C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIKey: BRHSMQQSFVSWJX-PMPSAXMXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.31, ALogP 2.47, HBA 5, HBD 1, PSA 80.23, QED 0.67
Compound (SMILES): C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1
InChIKey: BRHSMQQSFVSWJX-HRCADAONSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 436.31, ALogP 2.47, HBA 5, HBD 1, PSA 80.23, QED 0.67
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: ACCQXUWQPDUKDF-FCDQGJHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 359.45, ALogP 3.5, HBA 3, HBD 2, PSA 67.48, QED 0.32
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1
InChIKey: HNHJQJITMSHEFD-QCWLDUFUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.56, ALogP 4.73, HBA 4, HBD 2, PSA 84.55, QED 0.18
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cccc(C(O)c2ccccc2)c1
InChIKey: FJWDUFMZXRQPDL-FCDQGJHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.47, ALogP 3.35, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)c1
InChIKey: SWNLGOQSAKPQHP-NCELDCMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 395.43, ALogP 3.78, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(C(=O)c2ccc(Br)cc2)c1
InChIKey: KWHZXLMTAWGEOL-NCELDCMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.25, ALogP 5.03, HBA 3, HBD 2, PSA 67.48, QED 0.22
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(/C(=N/NC(N)=S)c2ccc(Br)cc2)c1
InChIKey: KSHROFWRHTXIMD-MKYUKRCKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.37, ALogP 4.38, HBA 4, HBD 4, PSA 100.82, QED 0.19
Compound (SMILES): COc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC)cc3)c2)cc1
InChIKey: POBANERANRCCET-NJNXFGOHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 5117 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.51, ALogP 3.52, HBA 5, HBD 2, PSA 85.94, QED 0.26
Compound (SMILES): NC(=S)N/N=C(\c1ccc(O)cc1)c1cccc(C(=O)c2ccc(O)cc2)c1
InChIKey: GLTPIHKHHQYXFH-FCDQGJHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 340.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.45, ALogP 2.91, HBA 5, HBD 4, PSA 107.94, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC(C)C)cc3)c2)cc1
InChIKey: KNPQMTQZIXOFBI-XLVZBRSZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Biological Assay: Human liver Cathepsin L (Sigma) was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin (Z-F-R-AMC Bacchem) and the final assay conditions were 1 nM cathepsin L, 50 uM Z-F-R-AMC, 100 mM sodium acetate pH 5.5, 1 mM EDTA (Omnipure), 3 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 2.0% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 5.08, HBA 5, HBD 2, PSA 85.94, QED 0.19
Compound (SMILES): Cc1cccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3cccc(C)c3)c2)c1
InChIKey: YDGLKZFQXLIQQJ-NJNXFGOHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 387.51, ALogP 4.12, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Br)c1)c1cc(O)cc(C(=O)c2cccc(Br)c2)c1
InChIKey: XVWOLAMJFHVMPN-NCELDCMTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 533.25, ALogP 4.73, HBA 4, HBD 3, PSA 87.71, QED 0.19
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(C(=O)c2cccc(O)c2)c1
InChIKey: COCHLJQYNBFRTL-LYBHJNIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.35, ALogP 3.68, HBA 5, HBD 4, PSA 107.94, QED 0.2
Compound (SMILES): NC(=S)N/N=C(\c1cc(Br)cc(C(=O)c2ccccc2F)c1)c1ccccc1F
InChIKey: CJQRVFLVSKNGST-LGUFXXKBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.33, ALogP 4.54, HBA 3, HBD 2, PSA 67.48, QED 0.25
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Br)c1)c1cc(Br)cc(C(=O)c2cccc(Br)c2)c1
InChIKey: GKEWVDQMKCKSBW-LGUFXXKBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay
Measurement: IC50 = 10347 nM (pChEMBL 4.989999771118164)
Descriptors: MW 596.14, ALogP 5.79, HBA 3, HBD 2, PSA 67.48, QED 0.17
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccccc1
InChIKey: WFKQLHOIGOMWSN-TWPIZVIVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 438.49, ALogP 5.28, HBA 7, HBD 0, PSA 75.85, QED 0.31
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1
InChIKey: IBSKYITUUHSUIQ-PDAFPCLMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.48, ALogP 5.42, HBA 7, HBD 0, PSA 75.85, QED 0.29
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1Cl
InChIKey: SUXMNDSNNYFWIV-ASAJNIQBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 16020 nM (pChEMBL 4.789999961853027)
Descriptors: MW 490.92, ALogP 6.08, HBA 7, HBD 0, PSA 75.85, QED 0.25
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(Cl)cc1
InChIKey: MVCHDLAJTNUPAE-PDAFPCLMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 472.93, ALogP 5.94, HBA 7, HBD 0, PSA 75.85, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HNQQYAOPEUEXGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.05, ALogP 6.58, HBA 4, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): COc1ccc(CSc2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: FAUNQVXIAOSZHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 570.63, ALogP 5.94, HBA 5, HBD 2, PSA 84.5, QED 0.23
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccco1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SGEDUZSJFQPDGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 530.57, ALogP 5.52, HBA 5, HBD 2, PSA 88.41, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1F)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OBMIOJUZVCDHQR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.4, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GETLWSOEMZFCBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.86, ALogP 4.29, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CCCCCc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NDRPFSZWQYXVAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 488.55, ALogP 5.37, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AVZQDUWMFOMBTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.56, ALogP 5.68, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: MELPGTMHQUBDIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.54, ALogP 5.31, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YJDKAHLIBWOLRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 550.62, ALogP 6.6, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1-c1cccc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VNEPEMBLAATKHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.5, ALogP 5.44, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QPNGHFPZYQLQIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.96, ALogP 5.96, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IBNUVEXOOFRISE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.95, ALogP 6.1, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1OC
InChIKey: DPYMWVVXXCEURD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 554.56, ALogP 5.32, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: DDXKZMODDZMWCD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 554.56, ALogP 5.32, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1-c1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YGEDBJAPDFPYIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.5, ALogP 4.7, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1O
InChIKey: UBBGOCKMIMCHLZ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 314000 nM (pChEMBL 3.5)
Descriptors: MW 270.24, ALogP 3.41, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1C(=O)c1ccccc1
InChIKey: NQSMEZJWJJVYOI-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 > 3000000 nM (pChEMBL 2.5230000019073486)
Descriptors: MW 240.26, ALogP 2.7, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CC(=O)c1ccccc1C(=O)O
InChIKey: QDAWXRKTSATEOP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.16, ALogP 1.59, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COC1=CC(O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F
InChIKey: MGYLTQDOBWOTOH-RDCIWMMBSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.37, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.56
Compound (SMILES): COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: YRSFLMDOEJMQIV-DXSBHSQTSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.27, ALogP 2.36, HBA 7, HBD 3, PSA 113.29, QED 0.57
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: MFUROMODHKJRGA-FTQBRHHNSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.44, ALogP 3.4, HBA 7, HBD 1, PSA 91.29, QED 0.72
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O
InChIKey: SSNQAUBBJYCSMY-FZVFXEOBSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 1.03, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): COc1cc2c(c(O)c1Br)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/2
InChIKey: IQNPHDUBVHLQRF-GXJROLTPSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.27, ALogP 2.36, HBA 7, HBD 3, PSA 113.29, QED 0.57
Compound (SMILES): COc1c(Br)c(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: KKXDLGXFEMMBLI-VFLPEAIRSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.17, ALogP 3.13, HBA 7, HBD 3, PSA 113.29, QED 0.49
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: FFROTAADEFYDOT-LWQPPDATSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.39, ALogP 1.25, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): C/C=C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c1cc(OC)cc(OC)c1C(=O)OC
InChIKey: VOQPOIOVAHLXEH-XKGNTPJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.43, ALogP 2.32, HBA 7, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cc1
InChIKey: GKSKIDCXRNOUPX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.41, ALogP 4.73, HBA 4, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cn1
InChIKey: GKWAUBXPUOQJON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate
Measurement: IC50 = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 376.4, ALogP 4.42, HBA 4, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)ccn1
InChIKey: AWSGOVJNEZMVLZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate
Measurement: IC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.4, ALogP 4.42, HBA 4, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
InChIKey: HEDMPIZYYJEXOE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 363.36, ALogP 3.51, HBA 5, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
InChIKey: FMJHCIVLBIHDBE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs using 1 uM STK2 as substrate
Measurement: IC50 = 4508 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(NC(=O)NCc2nc(Cl)cnc2N)cc1
InChIKey: IGUQAVVGGTUNQG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 392.85, ALogP 3.38, HBA 6, HBD 4, PSA 131.26, QED 0.63
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: GCDWFURQXDBRHS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.72, ALogP 1.47, HBA 6, HBD 4, PSA 138.93, QED 0.57
Compound (SMILES): Nc1ncc(C2CC2)nc1CNC(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: HCIBULBZMPTKQO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.34, ALogP 1.69, HBA 6, HBD 4, PSA 138.93, QED 0.57
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: PUZYXJOZGPCZLV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.36, ALogP 1.77, HBA 6, HBD 4, PSA 138.93, QED 0.56
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIKey: RSUFAXFNHNJFQK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.48, ALogP 3.68, HBA 6, HBD 4, PSA 131.26, QED 0.58
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(OC(=O)OC(C)(C)C)cc2)n1
InChIKey: PXWJOMRZSGEMDN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.47, ALogP 3.65, HBA 7, HBD 3, PSA 128.46, QED 0.5
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: MDKVCJIYHPCGLG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.49, ALogP 3.98, HBA 5, HBD 5, PSA 134.06, QED 0.39
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(NC(=O)OC)cc2)n1
InChIKey: HCZMRLWHKKHZOF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.4, ALogP 2.51, HBA 6, HBD 4, PSA 131.26, QED 0.63
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(NC(=O)OCc3ccccc3)cc2)n1
InChIKey: AULVFNOBRXHQKC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.5, ALogP 4.08, HBA 6, HBD 4, PSA 131.26, QED 0.42
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIKey: HWQIJOHSRCTRBK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.57, ALogP 5.31, HBA 5, HBD 3, PSA 113.24, QED 0.32
Compound (SMILES): CCCc1cnc(N)c(CNC(=O)Nc2ccccc2Cl)n1
InChIKey: LNIXLGLODRSESM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.8, ALogP 2.99, HBA 4, HBD 3, PSA 92.93, QED 0.79
Compound (SMILES): Nc1ncc(C2CC2)nc1CNC(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: ILWJRPMCZWTTKF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.56, ALogP 5.24, HBA 5, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: TXIIAOIUVITEJC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 472.94, ALogP 5.01, HBA 5, HBD 3, PSA 113.24, QED 0.36
Compound (SMILES): C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccs1
InChIKey: JVKFRJVEOICAPT-CXXWFMJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) transfected in HEK293 cells
Measurement: Ki = 0.565 nM (pChEMBL 9.25)
Descriptors: MW 628.75, ALogP 2.42, HBA 7, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1
InChIKey: MFIHNDVLIKTORN-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) transfected in HEK293 cells
Measurement: Ki = 0.515 nM (pChEMBL 9.289999961853027)
Descriptors: MW 628.75, ALogP 2.42, HBA 7, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(C)C)C(=O)N1CC2ON=C(Br)C2C1
InChIKey: VGSULLNOTWOPAJ-CXQJBGSLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 388.26, ALogP 1.88, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIKey: VGSULLNOTWOPAJ-WOPDTQHZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 388.26, ALogP 1.88, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1
InChIKey: VGSULLNOTWOPAJ-SDDRHHMPSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.26, ALogP 1.88, HBA 5, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2ON=C(Br)C2C1
InChIKey: CCTJZICAYKLHNS-CXQJBGSLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 404.31, ALogP 2.49, HBA 5, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@@H]2C1)OCc1ccc([N+](=O)[O-])cc1
InChIKey: HSJSCKVJOULSOX-SLFFLAALSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluorescence analysis for 10 mins
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 531.36, ALogP 3.39, HBA 7, HBD 1, PSA 123.37, QED 0.41
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1646.87
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccccc1[N+](=O)[O-]
InChIKey: PMYFVBRZWZRYBC-MHJNODFFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 483.48, ALogP 5.19, HBA 9, HBD 0, PSA 118.99, QED 0.16