lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)C1
InChIKey: DJSJEIIEWJMVIF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 5.27, HBA 3, HBD 0, PSA 35.91, QED 0.65
Compound (SMILES): CC1=NN(c2cccc(N3CCCC3)c2)C(=O)C1
InChIKey: FARPOLAOQBUQMJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 243.31, ALogP 2.4, HBA 3, HBD 0, PSA 35.91, QED 0.8
Compound (SMILES): CC1=NN(c2ccc(-n3cccc3)cc2)C(=O)C1
InChIKey: CIZIBMODIMUBKX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 239.28, ALogP 2.59, HBA 3, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CC1=NN(c2cccc(COCc3ccccc3)c2)C(=O)C1
InChIKey: YJHCNFBWJBGTKM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 294.35, ALogP 3.52, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CC1=NN(c2cccnc2)C(=O)C1
InChIKey: BEROHRPTPJUUOB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 175.19, ALogP 1.19, HBA 3, HBD 0, PSA 45.56, QED 0.64
Compound (SMILES): COc1cc(N2N=C(C)CC2=O)nc(OC)n1
InChIKey: LSECYOMKRVVOEP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.23, ALogP 0.61, HBA 6, HBD 0, PSA 76.91, QED 0.77
Compound (SMILES): CC1=NN(c2ccc(-c3ccccc3)cc2)C(=O)C1
InChIKey: ZPQSYRQQCSMFMR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 250.3, ALogP 3.47, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(N3N=C(C)CC3=O)cc2)cc1
InChIKey: YXSNWRHQYKPTKG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.33, ALogP 3.47, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CC1=NN(c2ccc(-c3cccnc3)cc2)C(=O)C1
InChIKey: DNVJVIFUGRKJJF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 251.29, ALogP 2.86, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CC1=NN(c2ccc(-n3c(-c4ccccc4)cc4ccccc43)cc2)C(=O)C1
InChIKey: KSKLHRXTBLTDMN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 365.44, ALogP 5.41, HBA 3, HBD 0, PSA 37.6, QED 0.48
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: TYXNQWJIQRANBK-MNAQKMTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.52, ALogP 2.37, HBA 7, HBD 2, PSA 136.83, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIKey: BUTWZYWHNIZHRN-AUSOSSAASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.96, ALogP 3.61, HBA 8, HBD 1, PSA 122.86, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: BUTWZYWHNIZHRN-VTLMBFNKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 489.96, ALogP 3.61, HBA 8, HBD 1, PSA 122.86, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: HMXDSFCDXRAART-RIPCNWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.55, ALogP 2.36, HBA 9, HBD 1, PSA 138.44, QED 0.61
Compound (SMILES): C[C@@]1(c2cc(C#Cc3ccc(C#N)cc3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIKey: OPNMDNOJVVSABG-GTYOFVGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.53, ALogP 3.12, HBA 5, HBD 1, PSA 94.84, QED 0.7
Compound (SMILES): COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@@]5(=O)=NCCCCN5C(N)=N4)c3)on2)cn1
InChIKey: YLZAEXFJSJVFKG-XSJBNIOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.55, ALogP 2.97, HBA 9, HBD 1, PSA 132.09, QED 0.6
Compound (SMILES): COc1cnc(-c2cc(-c3ccc(F)c([C@]4(C)C[S@]5(=O)=NCCCCN5C(N)=N4)c3)on2)cn1
InChIKey: YLZAEXFJSJVFKG-RIPCNWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.55, ALogP 2.97, HBA 9, HBD 1, PSA 132.09, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIKey: PBUCOPSRJPMXJB-AUSOSSAASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.96, ALogP 3.02, HBA 7, HBD 2, PSA 136.83, QED 0.68
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(N)=N3)c2)cn1
InChIKey: QGBHKZZINIDUSU-IYLMVCPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 499.57, ALogP 2.29, HBA 8, HBD 2, PSA 135.16, QED 0.61
Compound (SMILES): Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=NCCCCN3C(N)=N2)c1
InChIKey: WWGKDRARRKPDPH-GFJKYASSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.53, ALogP 2.94, HBA 6, HBD 2, PSA 113.04, QED 0.73
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O.Cl
InChIKey: ASIPNIMQUJTSKD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.37, ALogP 2.01, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl
InChIKey: DGVYQMIBXOXZQA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.81, ALogP 2.66, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIKey: BEXBLQHZZOBULC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.81, ALogP 2.66, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccc(F)cc2c1=O.Cl
InChIKey: PDQKPLURHKPLED-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.36, ALogP 2.15, HBA 4, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CN(C)CCCCCCn1c(=S)[nH]c2ccc(F)cc2c1=O.Cl
InChIKey: VELPNLARRFAXMT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.44, ALogP 3.32, HBA 4, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCCCCO
InChIKey: CWJRHUZNHMQUPX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.35, ALogP 2.22, HBA 4, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2cc(F)c(F)cc2c1=O.Cl
InChIKey: OXGOWSUDBDRDLJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.35, ALogP 2.29, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
InChIKey: ZSEBVJSZCJUTSF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.26, ALogP 3.32, HBA 4, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CN(C)CCCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: ONFOGRSZHKLQLO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 1.03, HBA 4, HBD 1, PSA 58.1, QED 0.82
Compound (SMILES): CN(C)CCCCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: SEVYKNPMAKFQFV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.42, HBA 4, HBD 1, PSA 58.1, QED 0.81
Compound (SMILES): CN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: PHUOZIWRHGFIBJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.45, ALogP 1.7, HBA 5, HBD 1, PSA 44.27, QED 0.87
Compound (SMILES): CCC(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: BZJSHOHAIGEILL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.68, HBA 4, HBD 2, PSA 66.89, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: GGDRFCTXFGQFBN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 2.31, HBA 4, HBD 2, PSA 66.89, QED 0.79
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1cccc(F)c1
InChIKey: RBMZZXJJXHKCTI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.32, ALogP 2.72, HBA 4, HBD 2, PSA 66.89, QED 0.71
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RZWQPDFNGPPMKL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.33, ALogP 2.49, HBA 6, HBD 2, PSA 110.03, QED 0.42
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccccc1
InChIKey: LTHUNZQDPXDSJR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.33, ALogP 2.58, HBA 4, HBD 2, PSA 66.89, QED 0.71
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: XZRREJRSYSIBEL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.33, ALogP 3.6, HBA 4, HBD 2, PSA 66.89, QED 0.52
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)c3cccc(F)c3)c(=O)c2cc1OC
InChIKey: JHBSYDFQQLGKCG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.38, ALogP 2.6, HBA 6, HBD 2, PSA 85.35, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC
InChIKey: VXTXTZQJDBGGJC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.39, ALogP 3.48, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): O=C(Nn1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3)c1ccc(C(F)(F)F)cc1
InChIKey: HJHGTSXPNVNSCO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.37, ALogP 3.23, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc(CN2CCCCC2)cc1
InChIKey: OTQPDOXMYJHPAA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.49, ALogP 3.57, HBA 5, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIKey: SDJVVVXHHQVQAS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.41, ALogP 2.44, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: PWMKLPHWIKBOOX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.75, ALogP 4.14, HBA 5, HBD 2, PSA 62.71, QED 0.51
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1Nc1ccc(F)cc1
InChIKey: VNEOPAPTHLISDB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.31, ALogP 3.21, HBA 4, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1NC(=S)Nc1cccc(F)c1
InChIKey: JONTYXHFWRFCMP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.4, ALogP 3.28, HBA 4, HBD 3, PSA 61.85, QED 0.61
Compound (SMILES): COc1cc2[nH]c(=S)n(N(C)C)c(=O)c2cc1OC
InChIKey: LTZUQAUSHNZQNH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.34, ALogP 1.27, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): CCn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: FGRJYXLUJMYZOQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 224.26, ALogP 2.22, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): CC(C)n1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3
InChIKey: IUERAHRGXUNHNN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.33, ALogP 2.41, HBA 5, HBD 1, PSA 56.25, QED 0.81
Compound (SMILES): COc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC
InChIKey: WHMJTTJVOATKMJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.28, ALogP 0.79, HBA 6, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): Nn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: QZGJZKXUCAOZAA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 211.22, ALogP 0.91, HBA 4, HBD 2, PSA 63.81, QED 0.5
Compound (SMILES): COc1cc2[nH]c(=S)n(O)c(=O)c2cc1OC
InChIKey: JRNMPIKNZIUMMX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.27, ALogP 1.31, HBA 6, HBD 2, PSA 76.48, QED 0.62
Compound (SMILES): Nn1c(=S)[nH]c2cc(F)c(F)cc2c1=O
InChIKey: HUBRCHRBVFYUBD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 229.21, ALogP 1.05, HBA 4, HBD 2, PSA 63.81, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nc(Br)cs1
InChIKey: LMVPIOKBESEKNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor (unknown origin) expressed in HEK cells assessed as inhibition of glutamate-induced calcium flux by fluorescence based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 362.05, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)c2nc(Br)cs2)n1
InChIKey: KTVHHINEFPPAGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor (unknown origin) expressed in HEK cells assessed as inhibition of glutamate-induced calcium flux by fluorescence based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=c1cc(-c2ccco2)oc2cc(O)c(O)c(O)c12
InChIKey: CIVXKMRCCXLILQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.2, ALogP 2.17, HBA 6, HBD 3, PSA 104.04, QED 0.58
Compound (SMILES): O=c1cc(-c2ccoc2)oc2cc(O)c(O)c(O)c12
InChIKey: BCFZFCPTKOMFCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.2, ALogP 2.17, HBA 6, HBD 3, PSA 104.04, QED 0.58
Compound (SMILES): O=c1cc(-c2ccsc2)oc2cc(O)c(O)c(O)c12
InChIKey: DKJPYZOTRMIAJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 276.27, ALogP 2.64, HBA 6, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1cc(-c2cccs2)oc2cc(O)c(O)c(O)c12
InChIKey: ULDFHXZTKRIFLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 276.27, ALogP 2.64, HBA 6, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(-c4ccccc4)cc3)cc(=O)c2c1O
InChIKey: YZYTUGGFILDFRY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.37, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AKCQWCNDUPKMFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.44, ALogP 5.77, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2ccccc12
InChIKey: ZWZPKDJQEVTKTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki > 19200 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XFVKGKJMJRFZIM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: GFSONAFGIYEFON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: VQFZRPKSVVNWLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: VGTNMRTXSYPQNW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: DAKJLCAYRKDWAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: UQSBIRBMEGNXCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: KVQYWCCZVJOKPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(Cl)c2)cc2ccccc12
InChIKey: SIIGKILIYGRIJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.9, ALogP 6.73, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)ON(C(=O)CC/C=C/CCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: GOMFZOCSHZETBW-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells assessed as inhibition of tubulin deacetylation incubated for overnight by cELISA
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 602.68, ALogP 6.36, HBA 12, HBD 0, PSA 164.28, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)ON(C(=O)CCCCCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WSBNJHLXNBKHKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorimetric assay
Measurement: IC50 = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 604.69, ALogP 6.59, HBA 12, HBD 0, PSA 164.28, QED 0.13
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(C)c(C)c3)cc2)c1
InChIKey: WTAFEBBUEIIPEM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using E2/NAD+ as substrate/cofactor after 20 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.44, ALogP 5.26, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)N(C)c3cccc(C)c3)cc2)c1
InChIKey: AEHJWBUGBVMBFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using E1/NADH as substrate/cofactor after 10 mins by HPLC analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 331.42, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)N(C)c3cccc(C)c3)cc2)cc1
InChIKey: CIGZDZALGBFPSB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using E1/NADH as substrate/cofactor after 10 mins by HPLC analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.42, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(C(=O)N(C)c3cccc(OC)c3)cc2)cc1
InChIKey: IKVRPSMKEQAMRM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using E1/NADH as substrate/cofactor after 10 mins by HPLC analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 363.41, ALogP 4.77, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(N(C)C(=O)C2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: MFKMQGLTFAHDPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using E1/NADH as substrate/cofactor after 10 mins by HPLC analysis
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 357.88, ALogP 5.29, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(O)cc2)cc1
InChIKey: GERWXYRPLQVLCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.45, ALogP 5.58, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(C#N)cc2)cc1
InChIKey: XTUOTTXOPBBSCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.46, ALogP 5.74, HBA 4, HBD 0, PSA 53.33, QED 0.54
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(F)cc2)cc1
InChIKey: ZXVPKAIMWPFWKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.45, ALogP 5.78, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(C)cc2)cc1
InChIKey: VOSUBMIGNBFMCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.49, ALogP 5.95, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(C#N)cc2)cc1
InChIKey: WHUORRGTDMBLHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.47, ALogP 5.51, HBA 6, HBD 0, PSA 96.47, QED 0.37
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(O)cc2)cc1
InChIKey: BGJWDDKSXXAAGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.46, ALogP 5.35, HBA 6, HBD 1, PSA 92.91, QED 0.42
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(C)cc2)cc1
InChIKey: CRFKKMHROIVNOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.48, ALogP 5.15, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(Cl)cc2)cc1
InChIKey: GEHZMVZCGGPLQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 437.9, ALogP 5.5, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(C#N)cc2)cc1
InChIKey: MAWTVMZPBJSUSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.46, ALogP 4.72, HBA 5, HBD 1, PSA 73.56, QED 0.62
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(O)cc2)cc1
InChIKey: OWQHPMJECIZGDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.45, ALogP 4.55, HBA 5, HBD 2, PSA 70, QED 0.61
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XOMAYDPUCBKVEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 448.45, ALogP 4.75, HBA 6, HBD 1, PSA 92.91, QED 0.41
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C)cc2)cc1
InChIKey: ONYNORWTJFXYGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.51, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(Cl)cc2)cc1
InChIKey: KQZOLAYKJPSVKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 451.93, ALogP 5.89, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(F)cc2)cc1
InChIKey: SJVKQRYWGDRZFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.47, ALogP 5.37, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C#N)cc2)cc1
InChIKey: SDOPICGOSDDNSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.49, ALogP 5.11, HBA 5, HBD 1, PSA 73.56, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(O)cc2)cc1
InChIKey: RMLMMYPGINWMAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.48, ALogP 4.94, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RKSCFLCDNKHGGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.48, ALogP 5.14, HBA 6, HBD 1, PSA 92.91, QED 0.39
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(C[N+](=O)[O-])N2c2ccc(Cl)cc2)cc1
InChIKey: NPTQCMHDTYMTTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.86, ALogP 5.82, HBA 4, HBD 0, PSA 55.61, QED 0.38
Compound (SMILES): O=[N+]([O-])CC1c2cc([N+](=O)[O-])ccc2C=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: SCNQVXJXSJEQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.84, ALogP 5.58, HBA 5, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12
InChIKey: BNCUFRNKLJOHOZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.43, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c12
InChIKey: CZKLZQKFRIPFLY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.46, ALogP 4.49, HBA 6, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12
InChIKey: WIYTUDAIOOEAQZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 350.45, ALogP 4.19, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)n[nH]c12
InChIKey: GXXVPQHRHZISDI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.43, ALogP 4.31, HBA 6, HBD 3, PSA 121.22, QED 0.37
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCCCC5)nc4)s3)n[nH]c12
InChIKey: FSHYFKNMIPAWGN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.63, ALogP 4.92, HBA 6, HBD 2, PSA 86.8, QED 0.38
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(CC(=O)O)nc4)s3)n[nH]c12
InChIKey: KMPGOGCULCADRV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.46, ALogP 4.33, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccnc(C(=O)O)c4)s3)n[nH]c12
InChIKey: WFWQWEXBORPMHP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.43, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)cn4)s3)n[nH]c12
InChIKey: IYZMMPRJYCSQHZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.43, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(OC)c4)s3)n[nH]c12
InChIKey: DSTOHRSLJZGAHL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.46, ALogP 4.41, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(F)c4)s3)n[nH]c12
InChIKey: PSCVPZKRDCRXMX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 382.42, ALogP 4.54, HBA 5, HBD 2, PSA 91.76, QED 0.53
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12
InChIKey: PXRYYFCIQFITSS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 381.43, ALogP 5.14, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH]c12
InChIKey: WJDBOBHNPJXMAD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.43, ALogP 4.1, HBA 6, HBD 3, PSA 111.99, QED 0.48
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)OC)c(O)c4)s3)n[nH]c12
InChIKey: DAAQFSSMRBFMMI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 394.46, ALogP 4.19, HBA 7, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(=O)[nH]4)s3)n[nH]c12
InChIKey: QQPHEVGSIRQBFI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.43, ALogP 3.69, HBA 5, HBD 3, PSA 111.73, QED 0.49
Compound (SMILES): CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12
InChIKey: YNICTVRWIBIRBP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.46, ALogP 4.71, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): CCCc1cccc2c(-c3cncs3)n[nH]c12
InChIKey: PNQSPGGATYGTJO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 243.34, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH]c12
InChIKey: YZWBQSFGTLQFTB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.43, ALogP 3.81, HBA 7, HBD 4, PSA 132.22, QED 0.4
Compound (SMILES): CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12
InChIKey: OLWSQCWDTHAOEQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.46, ALogP 4.41, HBA 6, HBD 3, PSA 111.99, QED 0.46
Compound (SMILES): CCCc1c(O)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12
InChIKey: PEPIMJRVTQLOFK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.43, ALogP 4.85, HBA 5, HBD 3, PSA 99.1, QED 0.45
Compound (SMILES): CCCc1c(OC)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12
InChIKey: ZSEPCNOMXOGSSY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.46, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.46