lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CCCC(=O)O)cc3)nc2c1
InChIKey: UUEXDTDXYFFNRA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.38, ALogP 3.43, HBA 4, HBD 3, PSA 104.31, QED 0.6
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: DVWIDCYGSFNSHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.41, ALogP 3.52, HBA 5, HBD 2, PSA 93.31, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CCCCC(=O)O)cc3)nc2c1
InChIKey: QQJOKJUKOUOZEQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.41, ALogP 3.82, HBA 4, HBD 3, PSA 104.31, QED 0.53
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: ZPXBGXJYLNMKTM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.29, ALogP 2.04, HBA 4, HBD 3, PSA 107.97, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: KWCBZMPAIKNIMR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 2.43, HBA 4, HBD 3, PSA 107.97, QED 0.67
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: MRMFWWWPODFLHP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.34, ALogP 2.82, HBA 4, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: FEVKZAKKHCAPDN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.37, ALogP 2.91, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: LBDXEDOJWDOETK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.37, ALogP 3.21, HBA 4, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: OYQBJDUDXNHYBW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.32, ALogP 2.27, HBA 4, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: LODRGZWLDCQBNI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.39, ALogP 2.99, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: BUTMQTWJYZCUCW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.31, ALogP 2.41, HBA 4, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: QVCPPCTWVDNANR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.38, ALogP 3.13, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GQCYRHSDGGCNRH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.77, ALogP 2.92, HBA 4, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: BNLAUEAMGJEHTR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.84, ALogP 3.64, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: IESBBFPKQVACFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.32, ALogP 2.18, HBA 6, HBD 3, PSA 147.45, QED 0.43
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: GCVPAXUVWKVEDF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.39, ALogP 2.89, HBA 6, HBD 3, PSA 138.22, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)COCC(=O)O)cc3)nc2c1
InChIKey: OHSITJSSZSHKCA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.35, ALogP 2.28, HBA 5, HBD 3, PSA 113.54, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CSCC(=O)O)cc3)nc2c1
InChIKey: QYXHCFDFELNEMA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.42, ALogP 2.99, HBA 5, HBD 3, PSA 104.31, QED 0.59
Compound (SMILES): O=C(O)COCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: YAWFIKDQKXBAEV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.31, ALogP 1.66, HBA 5, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: DZEOFTATUHWECW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.38, ALogP 2.38, HBA 5, HBD 3, PSA 107.97, QED 0.63
Compound (SMILES): O=c1[nH]c2ccccc2c2c1sc1ccccc12
InChIKey: WFUUHEFQQUZRTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged human recombinant TNKS2 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 251.31, ALogP 3.9, HBA 2, HBD 1, PSA 32.86, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2c1sc1ccccc12
InChIKey: PAMHLAWFGRSETB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged human recombinant TNKS2 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.35, ALogP 4.41, HBA 2, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1
InChIKey: FOFNXWJHZNRHCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged human recombinant TNKS2 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.36, ALogP 4.11, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1
InChIKey: GERFIVKNGYXTHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged human recombinant TNKS2 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.44, ALogP 5.1, HBA 3, HBD 1, PSA 45.75, QED 0.53
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HYCMOIGNYNCMRH-APIYUPOTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR ligand binding domain assessed as biotinylated Src1 peptide recruitment incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.62, ALogP 4.63, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1
InChIKey: FTQLFUOHNOGLNP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins
Measurement: Ki = 0.777 nM (pChEMBL 9.109999656677246)
Descriptors: MW 284.32, ALogP 0.07, HBA 6, HBD 1, PSA 94.9, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C
InChIKey: LHJKRUYOLRIDGD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins
Measurement: Ki = 0.176 nM (pChEMBL 9.75)
Descriptors: MW 318.38, ALogP 1.87, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JRHFOWQWUVMCHX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 394.48, ALogP 3.44, HBA 5, HBD 1, PSA 85.67, QED 0.44
Compound (SMILES): CN(C(=O)OC(C)(C)C)N(C#N)CC(=O)N1CCOCC1
InChIKey: BBNDBOWNUASXHH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.34, ALogP 0.41, HBA 6, HBD 0, PSA 86.11, QED 0.43
Compound (SMILES): NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIKey: JKMWZKPAXZBYEH-JWHWKPFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotinylated BIM BH3 26-mer peptide binding to GST-tagged Bcl-xL (unknown origin) pre-incubated for 30 mins followed by peptide addition measured after 4 hrs by AlphaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.74, ALogP 6.74, HBA 9, HBD 3, PSA 122.72, QED 0.12
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: NLTMWGNDANWOHE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: URCPGANLXHSKPY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: AUSCDMYCFSINPV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LMOJCFKMCAPGGY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LDYWUDKMPUSGDJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 702.82, ALogP 6.8, HBA 12, HBD 2, PSA 148.25, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4cccn4)cc3)s1)CC2
InChIKey: LYRRMZZQPATMEV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 636.76, ALogP 6.46, HBA 10, HBD 2, PSA 122.47, QED 0.16
Compound (SMILES): CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIKey: GSBDKZDDNFVAFT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 788.96, ALogP 6.77, HBA 14, HBD 3, PSA 163.52, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1
InChIKey: UYKNWWODISPUHU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 844.04, ALogP 6.46, HBA 15, HBD 3, PSA 166.76, QED 0.1
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIKey: UBVFEVVNFNKDNY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 651.81, ALogP 6.19, HBA 9, HBD 2, PSA 107.89, QED 0.14
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(Cl)c1
InChIKey: QGATUSVXNWAPRF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 686.26, ALogP 6.84, HBA 9, HBD 2, PSA 107.89, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XWGMBFCMKKHXPR-LJIZCISZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 534.52, ALogP -2.79, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DPKJGSWXERJCHN-UUAJXVIYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 548.55, ALogP -2.4, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DEFUXWAKEQEQKK-OBKDMQGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.63, ALogP -1.23, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CCC(OS(N)(=O)=O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLIFEMCYJRKROE-FQBWVUSXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.58, ALogP -1.92, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CC[C@@H](OS(N)(=O)=O)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QLZAODVIWBKIRU-OBRKIGFESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.56, ALogP -2.31, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(N)(=O)=O)CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DVAWPZUUIDNGJH-JHSWVUKBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.59, ALogP -2.76, HBA 16, HBD 1, PSA 247.5, QED 0.19
Compound (SMILES): COC(=O)[C@H](CS(N)(=O)=O)NS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GRIACKIRNZYWNW-PNGDXFRZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 576.56, ALogP -3.18, HBA 15, HBD 2, PSA 247.06, QED 0.18
Compound (SMILES): NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VHHIWIMXWFWGMY-ZEBDFXRSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.4, ALogP -4.68, HBA 10, HBD 6, PSA 205.71, QED 0.22
Compound (SMILES): NS(=O)(=O)OCCCCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YNSHHLCOQBAAJA-ZIQFBCGOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.48, ALogP -3.51, HBA 10, HBD 6, PSA 205.71, QED 0.18
Compound (SMILES): NS(=O)(=O)OC1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: YWFAXYRITIKYCW-NZFPMDFQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.44, ALogP -4.2, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIKey: TWZVGIAZMOMKML-JQRWTQJCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.41, ALogP -4.59, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: WLGAALHFJPFRFP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.41, ALogP -0.25, HBA 5, HBD 6, PSA 149.56, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KJHUVPWNXPXUMQ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 299.37, ALogP 0.23, HBA 5, HBD 4, PSA 113.68, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: CMJXJCGTPSKCLA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1cc(F)c(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: VSBDSKDORLCGKF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 687.79, ALogP 6.47, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2nc(NC3CC3)cc(-c3ccccn3)n2)CC1)c1cccc(F)c1
InChIKey: ZQADOUAKKPQHRM-WGSAOQKQSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 by IP1 assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
InChIKey: KPJUBLKWFCKCGT-WGSAOQKQSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 by IP1 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 by IP1 assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: YPAGKZRGNWDPCR-UHFFFAOYSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.47, ALogP 2.56, HBA 7, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: GORJAELYTTWWQJ-UHFFFAOYSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.41, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2F)cc(-c2ccccn2)n1
InChIKey: HHYRNIOVCYHYQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 366.4, ALogP 3.29, HBA 6, HBD 3, PSA 91.83, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O
InChIKey: HHNXLHVCUBWCJT-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.55, ALogP 2.31, HBA 5, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: JMLAIPASNFVHQB-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 416.52, ALogP 2.24, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(C(C)C)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: MBTZSHZRKWQPLT-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.6, ALogP 3.37, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2OC)C(=N)N)[C@H]1NC(C)=O
InChIKey: RKUIKBULKBAEKC-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.55, ALogP 2.25, HBA 5, HBD 4, PSA 137.97, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: DVLZWLMDRYHSJY-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 492.62, ALogP 3.91, HBA 4, HBD 4, PSA 128.74, QED 0.29
Compound (SMILES): CCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: FOBYPVUTMKWMOS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.48, ALogP 1.45, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: MYLCSLDTDYWTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.51, ALogP 1.7, HBA 4, HBD 4, PSA 128.74, QED 0.35
Compound (SMILES): CCCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DCOVCPHGKHWFHJ-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.53, ALogP 2.23, HBA 4, HBD 4, PSA 128.74, QED 0.24
Compound (SMILES): CCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: AIKMGHKNMALYIK-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.51, ALogP 1.84, HBA 4, HBD 4, PSA 128.74, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: FGNFWEVSPBDMTE-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.53, ALogP 2.09, HBA 4, HBD 4, PSA 128.74, QED 0.33
Compound (SMILES): CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: YZOJCRLYJDNFSE-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.56, ALogP 2.48, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: OTCRDVYALLIGLU-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 444.58, ALogP 2.68, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: UVEYGLMSNYNFPA-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.52, ALogP 2.87, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CCCCN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DWAAMBNIPRFPIV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 340.46, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
InChIKey: ALAHZPBFSZUJCD-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 340.46, ALogP 2.09, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccs2)[C@H]1NC(C)=O
InChIKey: BPGZCCJLABIAJA-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.51, ALogP 2.7, HBA 5, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2)[C@H]1NC(C)=O
InChIKey: QRMRMLPSHCIGNI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.48, ALogP 2.64, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: QOLCCLLGNLIAMB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
InChIKey: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.48, ALogP 2.34, HBA 5, HBD 4, PSA 107.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: AOAWHQUBHDEJHU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.93, ALogP 3.29, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O
InChIKey: DVNHMULOEBCOQF-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.38, ALogP 3.4, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2F)[C@H]1NC(C)=O
InChIKey: GQXORHHJNMOULU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 392.47, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: OZNFTOQCIJNMRA-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.52, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 28.59 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XSHYAKVACIHYRB-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.54, ALogP 3.07, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
InChIKey: RQNKQPQSJRCKJX-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.45, ALogP 0.79, HBA 5, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O
InChIKey: AQEDHLQMBLGFJJ-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43
Compound (SMILES): C=CCOc1ccccc1CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SQZRQUZEBBCTFU-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2-c2ccccc2)[C@H]1NC(C)=O
InChIKey: PPTKCIFSRDCDKI-DCMFLLSESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.68, ALogP 5.97, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIKey: JOBIQSOOVLBJSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 552.48, ALogP 5.23, HBA 5, HBD 3, PSA 112.94, QED 0.29
Compound (SMILES): COc1ccc(NC(=S)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SARWKQZHFVAKFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.51, ALogP 5.24, HBA 6, HBD 3, PSA 122.17, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIKey: OHUDRQHAHCSICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 586.92, ALogP 5.89, HBA 5, HBD 3, PSA 112.94, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QUURTIORVKVBCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 597.48, ALogP 5.14, HBA 7, HBD 3, PSA 156.08, QED 0.16
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIKey: SWOWSOIJYNFICX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 631.38, ALogP 6, HBA 5, HBD 3, PSA 112.94, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(I)cc1
InChIKey: ZSXKEGXRVOAVCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 678.38, ALogP 5.84, HBA 5, HBD 3, PSA 112.94, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OEKODEVBUOYONB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 631.56, ALogP 3.88, HBA 7, HBD 4, PSA 173.1, QED 0.23
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)cc1
InChIKey: DBCGXMHNSUKOFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 566.51, ALogP 5.34, HBA 6, HBD 3, PSA 109.66, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIKey: IKPZVQZEDOLCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 557.45, ALogP 4.23, HBA 6, HBD 2, PSA 135.05, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUQCGUQGTXYBKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.48, ALogP 4.54, HBA 6, HBD 2, PSA 135.05, QED 0.35
Compound (SMILES): Nc1nc(=O)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: HHUNJXUYIOPKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 460.31, ALogP 2.37, HBA 6, HBD 3, PSA 136.86, QED 0.43
Compound (SMILES): Nc1nc(=S)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: TVMSHOVHQZAERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.38, ALogP 3.74, HBA 6, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIKey: QZMJGVJFLNVCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.43, ALogP 4.82, HBA 5, HBD 3, PSA 96.67, QED 0.36
Compound (SMILES): C/C(S)=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZDYJLNOGZWQHNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.39, ALogP 4.41, HBA 5, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): Cc1nc(S)c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: SFEUWZWDJUJKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.39, ALogP 4.09, HBA 6, HBD 2, PSA 90.87, QED 0.35
Compound (SMILES): CC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JPVYQIISMMKRPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 501.36, ALogP 3.34, HBA 6, HBD 2, PSA 135.05, QED 0.5