lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: GSPQZQRTEUXRPA-DQEYMECFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 472.59, ALogP 2.79, HBA 4, HBD 4, PSA 127.31, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1)C(N)=O
InChIKey: SJNFRKMKWHHPKU-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 4, PSA 127.31, QED 0.34
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: UBJQAFORORRPEQ-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 439.56, ALogP 1.19, HBA 5, HBD 4, PSA 130.55, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIKey: GTVFBCFYQKEUOH-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.39, ALogP 1.89, HBA 4, HBD 4, PSA 127.31, QED 0.37
Compound (SMILES): CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIKey: HTKUTBOXGWCQOU-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.53, ALogP 1.05, HBA 6, HBD 4, PSA 153.61, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: ANPNIBQZWUXNCH-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.53, ALogP 1.05, HBA 6, HBD 4, PSA 153.61, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(N)=O
InChIKey: ICVVWVAGXZSUCQ-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.93, ALogP 1.69, HBA 6, HBD 4, PSA 170.45, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIKey: KLCXUSDJIGQTOX-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 486.44, ALogP 1.82, HBA 4, HBD 4, PSA 127.31, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIKey: RIUXOOXNMDPINR-WMZOPIPTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.48, ALogP 0.52, HBA 5, HBD 4, PSA 140.2, QED 0.41
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)nc1)C(N)=O
InChIKey: LKKMBACRNXDDAO-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.49, ALogP 0.1, HBA 6, HBD 5, PSA 166.22, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1)C(N)=O
InChIKey: XKWBLNQBQRZQJX-REWPJTCUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 518.57, ALogP 1.28, HBA 7, HBD 5, PSA 190.39, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCN1)C(N)=O
InChIKey: IQNUYTLWMRXACS-RGBJRUIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 403.53, ALogP -0.04, HBA 5, HBD 5, PSA 139.34, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=CCCC1)C(N)=O
InChIKey: CXCURQPIHSCYFV-ROUUACIJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.5, ALogP 0.92, HBA 4, HBD 4, PSA 127.31, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(N)=O
InChIKey: BZTFATRLDWWFQS-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 424.55, ALogP 1.45, HBA 4, HBD 4, PSA 127.31, QED 0.36
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)cc1)C(N)=O
InChIKey: SQJCGZSKPGFSOX-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.54, ALogP 1.15, HBA 5, HBD 5, PSA 147.54, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SDYIIAPKIAEBGD-DTXPUJKBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 612.73, ALogP 2.83, HBA 6, HBD 6, PSA 181.43, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UJEVZHVDCODXMU-SDHOMARFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 539.68, ALogP 2.15, HBA 6, HBD 5, PSA 165.64, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YURMAOFMJXJEJG-HJOGWXRNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 582.71, ALogP 0.37, HBA 7, HBD 8, PSA 227.54, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LQJPWGKMZYVFGZ-SDHOMARFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 554.69, ALogP 1.24, HBA 7, HBD 6, PSA 191.66, QED 0.15
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: VTFITTQTKXYJQM-VABKMULXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 554.65, ALogP 0.37, HBA 7, HBD 6, PSA 208.73, QED 0.15
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(F)cc1
InChIKey: ORZOHKUZXRJGEK-WEVVVXLNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 73220 nM (pChEMBL 4.130000114440918)
Descriptors: MW 272.27, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1
InChIKey: KJWLHPOVTLXUQC-UXBLZVDNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 39310 nM (pChEMBL 4.409999847412109)
Descriptors: MW 311.34, ALogP 3.26, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(N)cc1
InChIKey: GTYJFYYDHLXILQ-WEVVVXLNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.3, ALogP 2.88, HBA 4, HBD 2, PSA 72.55, QED 0.51
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: FBDKBUZMOCDNPR-RUDMXATFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 272.28, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(O)cc1
InChIKey: VXLYMPKTVKYQMC-LFYBBSHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 293.37, ALogP 3.89, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(O)cc1O
InChIKey: QTFHMBIGUFBINV-BJMVGYQFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.37, ALogP 3.59, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(F)cc1
InChIKey: SVNHQWWCFDSCRH-LFYBBSHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 56510 nM (pChEMBL 4.25)
Descriptors: MW 295.36, ALogP 4.32, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SUEVSWHILZNECV-LFYBBSHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.36, ALogP 4.09, HBA 4, HBD 0, PSA 63.45, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIKey: ORWJZVCXERFYNN-BCVHSPOZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 500.72, ALogP 6.72, HBA 4, HBD 2, PSA 83.83, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1[C@H](O)C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: ZAOMZLJKPQTZSN-VTKJCPLFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.69, ALogP 6.46, HBA 3, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: GTXURSDLUXIYCG-NMDGECQMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 484.68, ALogP 6.48, HBA 3, HBD 2, PSA 87.13, QED 0.22
Compound (SMILES): C/C(=C/C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CCC21)C(=O)O
InChIKey: RLFZYZCGNMPIGP-TUUKAEIKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.68, ALogP 6.79, HBA 3, HBD 1, PSA 71.44, QED 0.36
Compound (SMILES): C/C(=C/C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC=C21)C(=O)O
InChIKey: CQTHQCHQGAZGNF-YCPSEIKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.68, ALogP 6.5, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIKey: MXPXAZNVQUWDFH-AHRSYUTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 330.42, ALogP 3.65, HBA 3, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): C=CCc1ccc(OC)c(-c2cc(C=O)cc(O)c2O)c1
InChIKey: XUHOPCGXTWWZNK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor-alpha by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 48360 nM (pChEMBL 4.320000171661377)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIKey: BHXUQUVZAXCOSL-UDPNJVCISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human estrogen receptor-beta by yeast two-hybrid assay in presence of SRC1
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.69, ALogP 6.63, HBA 3, HBD 3, PSA 94.83, QED 0.25
Compound (SMILES): C=CCn1c(C)nc2ccc(Nc3nc(N4CCN(C)CC4)nc4ccccc34)cc21
InChIKey: HPNXIZGWOXDRMD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using recombinant Lats2-N-ter as substrate incubated in the presence of ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.53, ALogP 3.97, HBA 7, HBD 1, PSA 62.11, QED 0.5
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccnc(C)n5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LYQDBSVJGVUNDE-YAYUTSSISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.6, ALogP 4.12, HBA 7, HBD 2, PSA 108.67, QED 0.49
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccncn5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LRDCIKPTWYDXNP-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.58, ALogP 3.82, HBA 7, HBD 2, PSA 108.67, QED 0.51
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccn(C)n5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JVVHKUCYBDRLNA-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.59, ALogP 3.76, HBA 7, HBD 2, PSA 100.71, QED 0.51
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccn[nH]5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: SDYUNZUCQSUHKS-MYORWJPKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.57, ALogP 3.75, HBA 6, HBD 3, PSA 111.57, QED 0.47
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: IFMUCNSOZPOWOR-FFKQEWEQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 496.55, ALogP 5.07, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VSLZNKFMVLGHTG-VGXUOWJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.6, ALogP 5.03, HBA 5, HBD 2, PSA 82.89, QED 0.48
Compound (SMILES): Nc1ccc(CNC(=O)C2CCCN2C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WOQBLVJNTIATHT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 589.55, ALogP 3.91, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC2CCCCN(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: ALOPDNVJVANFIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 0.96, HBA 7, HBD 4, PSA 163.91, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)C(NS(=O)(=O)c3ccc4c(c3)CCO4)CCc3ccccc32)cc1
InChIKey: OUINCMVZVKJNAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.64, ALogP 1.85, HBA 6, HBD 4, PSA 154.68, QED 0.25
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccccc3)cnc2n1
InChIKey: QRLDJBQAEOLLOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: OVWODHJGJGNRMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccccc1Nc1cnc2nc(N)nc(N)c2c1
InChIKey: VOEHQCAZWZCCJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: LTABRPIQAWVNMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1cc(Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: WDCFSDQMNTUJTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: VGNVQPHGGGPFOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.31, ALogP 2.24, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CC(C)c1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: NHLKIMKKGYOGCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.36, ALogP 3.06, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc4ccccc4c3)cnc2n1
InChIKey: CACNBTSCHPWYIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc([N+](=O)[O-])cc3)cnc2n1
InChIKey: LNMAKCSDDGSEEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.28, ALogP 1.84, HBA 8, HBD 3, PSA 145.88, QED 0.49
Compound (SMILES): Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1
InChIKey: FYVJZXPAFGSBNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)ccc3F)cnc2n1
InChIKey: QDHSKZROUGYRTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.26, ALogP 2.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)c(F)c(F)c3)cnc2n1
InChIKey: HYKGQJLFIDTHOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.25, ALogP 2.35, HBA 6, HBD 3, PSA 102.74, QED 0.63
Compound (SMILES): CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: GPOMGDQKAATFBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): COc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: JAUGLIIONGIVLY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccccc1N(C)c1cnc2nc(N)nc(N)c2c1
InChIKey: VBVFXSHWSFXPGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: VHKILYSDDJYXFA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(N(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LXUURPGAYDBQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): Cc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: BBPMPWKCKBBSCO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.34, ALogP 2.27, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: CRSDIJKYSOUKQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: CBGWOWSQMCIROE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.31, ALogP 1.87, HBA 8, HBD 2, PSA 137.09, QED 0.55
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cccc2ccccc12
InChIKey: QNASXWBMQABDSW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)ccc1F
InChIKey: WXYWNFGIXCPAJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.29, ALogP 2.24, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1
InChIKey: RYXUPKGYPPPMSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 320.28, ALogP 2.37, HBA 6, HBD 2, PSA 93.95, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: JBELNNSDELGAKY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.97, ALogP 2.6, HBA 7, HBD 3, PSA 144.81, QED 0.34
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIKey: LLJNPURKRDSUGG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.3, ALogP 4.35, HBA 5, HBD 2, PSA 98.64, QED 0.46
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VQYHTDATYUEUAC-YAWCOSQYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: DPKYAJVQQQPMFX-YTCJXQCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FZLRGYMRPZHZOB-AAWLLVPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(-c6ccccc6)cc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AVYTZTJAALMRFJ-UUQVTFPXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.7, ALogP 6.69, HBA 5, HBD 2, PSA 82.89, QED 0.24
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZHEWFNDKFYBUDO-SGUQQXKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: OUNGBIHBBFPZKD-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5C)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KKBDUEYRBSSRCI-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc(F)c(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c1
InChIKey: YDWKTZYLLSKDRP-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5Cl)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZMYBZNHLXOYRKJ-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C(F)(F)F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VLYGAUXLBOKRFP-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: HOPUSIIUUHTCFR-YDEDJSSYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 545.03, ALogP 5.96, HBA 5, HBD 2, PSA 82.89, QED 0.34
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ALVOMHQKGRTACF-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VMQWWHFCRDWYKY-HYFKYTBRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XGSWPEORLDVSOU-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(Cl)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JBQOYPCMOKVORE-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZGHRPETXZZLBMK-YROCEMFQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KPHQBBCBNYTBJA-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PSJQBFPGJFGJKX-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: RLRPOYALSLJYQI-YDEDJSSYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Br)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AWESBRIHXSCJKS-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 571.49, ALogP 5.93, HBA 5, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VJGIDQVUUWBGRI-RFXABHEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(OC)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AYKFOTMUATXILD-GJDJWMGOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: MKCZIUZRIDIWGC-VIATWDCUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 517.6, ALogP 5.04, HBA 6, HBD 2, PSA 106.68, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PYHPYRVGHHVGEC-FYDYYVQNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c(F)c1
InChIKey: NAWSAVBFKCJGJM-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: GRVFSSSBZJTPBG-NAMUIADWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 499.61, ALogP 4.9, HBA 6, HBD 2, PSA 106.68, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C#N)cc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JOTHBTHQXLHZOZ-CBJUBWLWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.61, ALogP 4.9, HBA 6, HBD 2, PSA 106.68, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KSWBCUOXMGCTEH-YROCEMFQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 545.03, ALogP 5.96, HBA 5, HBD 2, PSA 82.89, QED 0.34
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(OC)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: UPXWNYMZFXPNFH-IQOONVIGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Cl)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: MNTHMSMKBFHOPD-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: UXKMNUBPXKANEG-ASAYFREZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.63, ALogP 5.03, HBA 6, HBD 2, PSA 92.12, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FMGHAHWYQIMECX-KDVJIWFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp technique
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: CCJRNFFKIBSVQS-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JJKYQYSLEBRDKL-YAYUTSSISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PFQIGMOLDIWUCD-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WEGDGZJWSDEEAX-NYYSUTQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Br)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: HUXCHDMGBJNVQS-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 571.49, ALogP 5.93, HBA 5, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: YQCNVQCKZMAIQM-YAWCOSQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 542.6, ALogP 6.04, HBA 5, HBD 2, PSA 82.89, QED 0.36
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: NHZIRAVBTIDRDN-NBMXQJFYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XRTQNYWTXVCCTQ-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BXDGBLHLTQLQKX-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XRFULFBCWJPQDN-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ACVNPBPBFGAAQJ-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C#N)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BKFPSRKQQPSRMK-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.6, ALogP 5.04, HBA 6, HBD 2, PSA 106.68, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5SC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LPFCIRHMSUPABX-ASAYFREZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 520.7, ALogP 5.75, HBA 6, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(SC)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JXFGPTFQJNMHOU-YKKRIMAJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.7, ALogP 5.75, HBA 6, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(SC)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WSBCTTJHXIJTRK-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 538.69, ALogP 5.89, HBA 6, HBD 2, PSA 82.89, QED 0.33
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: HUJMNEHLMLZMFW-LONASNIDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 460.57, ALogP 4.79, HBA 5, HBD 2, PSA 82.89, QED 0.48
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncc(C)o5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BGFPIPZBVVNWFE-WOXHPACHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.58, ALogP 4.32, HBA 7, HBD 2, PSA 108.92, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIKey: BQIMMUPCBDQKDK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 438.94, ALogP 4.82, HBA 5, HBD 2, PSA 98.64, QED 0.42