lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2ncn(CC(O)COc3cccc(C(=O)O)c3)c2cc1C
InChIKey: JWIVYIDXVXMFEQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.38, ALogP 2.79, HBA 5, HBD 2, PSA 84.58, QED 0.72
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: AZEMTZJTVCMXHI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: QTKDRUABFJMKRT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.29, ALogP 2.34, HBA 4, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NC(=O)CSS(=O)(=O)O
InChIKey: LOLSNMGBYMXYPW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 89930 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.42, ALogP 1.75, HBA 4, HBD 3, PSA 99.26, QED 0.55
Compound (SMILES): CCc1cc(=O)nc(SCC(=O)Nc2cccc(C(=O)O)c2)[nH]1
InChIKey: RGXFIQCTBNTBOK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 333.37, ALogP 1.76, HBA 5, HBD 3, PSA 112.15, QED 0.55
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCC(=O)O
InChIKey: NTBDVNWCRPCIKQ-OQLLNIDSSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 377.4, ALogP 3.8, HBA 5, HBD 2, PSA 108.23, QED 0.61
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: GJCKRCUKGHJMFG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.3, ALogP 2.64, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: ARVPDCQNTCJVSU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 309.33, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: URIUPOIPZQTHTP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 36310 nM (pChEMBL 4.440000057220459)
Descriptors: MW 337.38, ALogP 3.51, HBA 4, HBD 2, PSA 84.08, QED 0.67
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: IMNFWVPWGLVOKS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.38, ALogP 3.81, HBA 3, HBD 3, PSA 95.08, QED 0.57
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: ILBAHBJTIYVDFU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 13430 nM (pChEMBL 4.869999885559082)
Descriptors: MW 313.29, ALogP 2.78, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: IMOXJTVUZSGXQH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 327.32, ALogP 3.17, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: YWHZUZQWOGSYMT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.34, ALogP 3.56, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: DATIADVBZKYWSI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.37, ALogP 3.65, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: VTQVHWCZYLHCOW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 355.37, ALogP 3.95, HBA 3, HBD 3, PSA 95.08, QED 0.56
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: JBEDMYPRUSSSTH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 26350 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.74, ALogP 3.3, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GLAGGVDGJSHAEJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.77, ALogP 3.69, HBA 3, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GLLMMYBUOORVQQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.8, ALogP 4.08, HBA 3, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: JIKGRBMPZWCKAO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 35630 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.82, ALogP 4.17, HBA 4, HBD 2, PSA 84.08, QED 0.64
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: WVNRWRZRXZCXMT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 371.82, ALogP 4.47, HBA 3, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: NGAAELHNZJRKPC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 4932 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.3, ALogP 2.55, HBA 5, HBD 3, PSA 138.22, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: MHBAJEFLTGTXAQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.32, ALogP 2.94, HBA 5, HBD 3, PSA 138.22, QED 0.46
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: BDQBXDSTWSTRDO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.35, ALogP 3.33, HBA 5, HBD 3, PSA 138.22, QED 0.43
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: DFSJRBMMUIGDSX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.38, ALogP 3.42, HBA 6, HBD 2, PSA 127.22, QED 0.37
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: CSQDHCOWCCSSKH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 9823 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.38, ALogP 3.72, HBA 5, HBD 3, PSA 138.22, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CC(=O)O)cc3)nc2c1
InChIKey: CKTNECFSRGZNMQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.32, ALogP 2.65, HBA 4, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CCC(=O)O)cc3)nc2c1
InChIKey: DCJKPEFYSNJAAI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 13430 nM (pChEMBL 4.869999885559082)
Descriptors: MW 339.35, ALogP 3.04, HBA 4, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CCCC(=O)O)cc3)nc2c1
InChIKey: UUEXDTDXYFFNRA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 21340 nM (pChEMBL 4.670000076293945)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 22930 nM (pChEMBL 4.639999866485596)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 18530 nM (pChEMBL 4.730000019073486)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 13830 nM (pChEMBL 4.860000133514404)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 3132 nM (pChEMBL 5.5)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 6935 nM (pChEMBL 5.159999847412109)
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 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged human recombinant TNKS1 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged human recombinant TNKS1 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged human recombinant TNKS1 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged human recombinant TNKS1 incubated for 1 hr using NAD+, biotinylated NAD+ and activated DNA by luminescence based assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 334.44, ALogP 5.1, HBA 3, HBD 1, PSA 45.75, QED 0.53
Compound (SMILES): Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
InChIKey: MHBMGYUTFNIVKQ-MSOLQXFVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 399.49, ALogP 2.66, HBA 5, HBD 2, PSA 95.67, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
InChIKey: ZFCSIIZHOAAIJZ-SJORKVTESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.53, ALogP 2.82, HBA 5, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
InChIKey: BULPVMQBJAMSRN-MSOLQXFVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.56, ALogP 3.13, HBA 5, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
InChIKey: QBAUKFDDQIMOAJ-AEFFLSMTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.56, ALogP 3.13, HBA 5, HBD 2, PSA 82.53, QED 0.79
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1ccccc1
InChIKey: OLDRKZFXBNGXQO-VJBWXMMDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.6, ALogP 2.57, HBA 6, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: QBDHWCJVODJSSV-AABGKKOBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.57, ALogP 1.71, HBA 6, HBD 2, PSA 102.84, QED 0.71
Compound (SMILES): CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: WOQIYKYFZPGEIA-HKBOAZHASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.6, ALogP 2.1, HBA 6, HBD 2, PSA 102.84, QED 0.7
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: CCBNFSALFGXMHG-ZRNYENFQSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.57, ALogP 0.68, HBA 7, HBD 3, PSA 123.07, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: XVRBUTOOZZNCGK-ZERUQHPESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 543.69, ALogP 1.75, HBA 7, HBD 4, PSA 140.73, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: PHMXBPXKHLNRTM-DDRRAVBJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 585.77, ALogP 2.78, HBA 7, HBD 4, PSA 140.73, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: ALYDGEQICGMVIP-UYIZUTNXSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 619.79, ALogP 2.97, HBA 7, HBD 4, PSA 140.73, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
InChIKey: BSMNRBWKVZRMBK-PEISPCAHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 585.77, ALogP 2.78, HBA 7, HBD 4, PSA 140.73, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCc1cn(CC(=O)Nc2nc3cc(F)ccc3s2)nn1
InChIKey: HJRYBNBWIVHBOL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 664.72, ALogP 4.61, HBA 13, HBD 2, PSA 155.79, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCc1cn(CC(=O)Nc2nnc(C(F)(F)F)s2)nn1
InChIKey: ZNICYDNVYYOMBZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 665.65, ALogP 3.74, HBA 14, HBD 2, PSA 168.68, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCc1cn(CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIKey: WSYSAYWSVBSAEW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE using hippuryl-histidyl-leucine as substrate assessed as release of hippuric acid incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 959.65, ALogP 7.74, HBA 11, HBD 2, PSA 142.9, QED 0.1
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: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GP-BAR1 (unknown origin) in human HEK293 cells assessed as receptor transactivation at 100 nM to 50 uM incubated for 16 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.62, ALogP 4.63, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1ccc(OC)c(OC)c1
InChIKey: WXHVWZJBCLDMMU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 522.58, ALogP 4.91, HBA 10, HBD 1, PSA 119.2, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: YVAONDGDDPOVIC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.58, ALogP 5.29, HBA 9, HBD 1, PSA 109.97, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: VPXXXBZUSDDOAU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 536.61, ALogP 5.3, HBA 10, HBD 1, PSA 119.2, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: HZMLHPUOXOGGFV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 566.63, ALogP 5.3, HBA 11, HBD 1, PSA 128.43, QED 0.2
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: WATFYAPVVCBCPT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.61, ALogP 4.91, HBA 10, HBD 1, PSA 119.2, QED 0.17
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: FZGHBCFGCSMRTK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.63, ALogP 4.92, HBA 11, HBD 1, PSA 128.43, QED 0.15
Compound (SMILES): COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: UCPNLDLMFJGVCT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 596.66, ALogP 4.93, HBA 12, HBD 1, PSA 137.66, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1
InChIKey: FTQLFUOHNOGLNP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 0.459 nM (pChEMBL 9.34000015258789)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 0.406 nM (pChEMBL 9.390000343322754)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
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 BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing in presence of 10% FBS
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
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 in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
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 in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
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: 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 = 12.4 nM (pChEMBL 7.909999847412109)
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: 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 = 0.042 nM (pChEMBL 10.380000114440918)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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: 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 < 0.01 nM (pChEMBL 11)
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: 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 < 0.01 nM (pChEMBL 11)
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: 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 < 0.01 nM (pChEMBL 11)
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: 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 = 0.02 nM (pChEMBL 10.699999809265137)
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: 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 = 0.04 nM (pChEMBL 10.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 392.41, ALogP -4.59, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): Cc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1
InChIKey: SCBADMOVHOXNEN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 273.23, ALogP 1.5, HBA 3, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: VLBYPFQOJHBTHH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.25, ALogP 1.54, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1
InChIKey: AEDDLQQMYHWTLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.22, ALogP 1.2, HBA 4, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1OC
InChIKey: MTKVPWZBCNHJJD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.28, ALogP 1.55, HBA 5, HBD 3, PSA 116.53, QED 0.39
Compound (SMILES): COc1ccc(C(OCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: LUULKKFHGAQKEF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.22, ALogP 0.74, HBA 5, HBD 3, PSA 116.53, QED 0.4
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 human CXCR2 expressed in HEK293 cells assessed as inhibition of CVCL8-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1
InChIKey: BRBBPFBOWPYCAY-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.43, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GONGOLKRVWNQKI-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.55, ALogP 6.2, HBA 5, HBD 1, PSA 54.88, QED 0.37