lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NYCDGJDQVAKCGS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.66, ALogP 6.4, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UNNJKCUWJFKENN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.64, ALogP 6.21, HBA 3, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VCVNRODNQUZHJE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 441.62, ALogP 5.81, HBA 3, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SSRPEQQTTXNTQE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.59, ALogP 5.77, HBA 2, HBD 1, PSA 40.54, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: HDQVRQKGJHNHTF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.63, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NPXWSBIYEBUEKQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.52, ALogP 5.9, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): Nc1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WROUJZKUNBYJCS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 386.54, ALogP 4.46, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccccc3)cc2)CC1
InChIKey: KUMXUJPRRHRRLP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.62, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.35
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccncc3)cc2)CC1
InChIKey: GKYDPKKHSADPOE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 448.61, ALogP 5.94, HBA 3, HBD 1, PSA 36.36, QED 0.38
Compound (SMILES): O=c1nc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)cc2)cc(C(F)(F)F)[nH]1
InChIKey: TYVTXRCINABLFO-KQQUZDAGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.33, ALogP 4.23, HBA 4, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(-c2ccncc2)n1
InChIKey: AISYNKSKGHMIHC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 2.4, HBA 8, HBD 3, PSA 126.06, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIKey: TVAYQJDDDOSXSP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.42, ALogP 1.1, HBA 5, HBD 1, PSA 99.41, QED 0.56
Compound (SMILES): Cc1cc2ncn(CC(O)COc3cccc(C(=O)O)c3)c2cc1C
InChIKey: JWIVYIDXVXMFEQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
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 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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
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 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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
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 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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
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 (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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: P20831
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): 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: Q15370
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): O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: QTKDRUABFJMKRT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
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(=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 B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
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)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
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)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
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)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: Q15369
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(=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 B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
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)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
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)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
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)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: P40337
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): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: LHVWERCMMWQFDK-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 193.25, ALogP 1.52, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CN1CC[C@H]1COc1cccc(O)c1
InChIKey: WPIOOGNLSRYEIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 193.25, ALogP 1.48, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1cccc(OC[C@@H]2CCN2)c1
InChIKey: XUFHNWWGOZPOSG-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 179.22, ALogP 1.13, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COc1cncc(O)c1
InChIKey: VRDFPEYWEQFXGS-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 208.26, ALogP 1.26, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): Oc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: XKTDZPFHTDLVPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 194.23, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1C
InChIKey: HUISIAJPYRRIIK-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccccc1OC[C@@H]1CCCN1
InChIKey: RKGKCHBDKRVJAV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 207.27, ALogP 1.83, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): C[C@@H](Oc1ccccc1)[C@@H]1CCCN1C
InChIKey: UOPNAMLYCDNDDL-YPMHNXCESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(Oc1ccccc1)C1CCCN1C
InChIKey: UOPNAMLYCDNDDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1C
InChIKey: LUMHKBSLNLNGBS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 237.3, ALogP 1.87, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1ccc(O)cc1OC[C@@H]1CCCN1
InChIKey: LBQDCGVBPORCCF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 223.27, ALogP 1.53, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@H](Oc1cccc(O)c1)[C@@H]1CCCN1C
InChIKey: YLGJLNIJMRIYHN-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1C
InChIKey: DSISHIILOUXUEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ncccc1OC[C@@H]1CCCN1
InChIKey: NINLMIQMKICSOD-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1C
InChIKey: IDCKFOFDGKCPQY-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 222.29, ALogP 1.56, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COc1ccncc1OC[C@@H]1CCCN1
InChIKey: LNSWECRSSXELIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.26, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): C[C@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): N[S+]([O-])c1ccc(/N=N/c2ccc(O)[nH]c2=O)cc1
InChIKey: XLPGMGWRMQHMLZ-CCEZHUSRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.29, ALogP 1.48, HBA 6, HBD 3, PSA 126.89, QED 0.58
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Non-competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.52, ALogP 5.07, HBA 6, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIKey: TXHBCNWBGGAEEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Non-competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.51, ALogP 4.45, HBA 5, HBD 1, PSA 67.64, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc4nc(C)n(C(C)C)c4c3)n2)cc1
InChIKey: KEBMLXBFCRPVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.46, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(N5CCNCC5)cn4)n3)cc2n1C(C)C
InChIKey: MRYLLITXXQUJLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.54, ALogP 3.93, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): Cc1nc2ccc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)cc2n1C(C)C
InChIKey: LSCLFKMMDSPABA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phosphorylation of CTRF after 50 mins by microplate scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.65, ALogP 5.05, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): C#CCNc1nc(Nc2ccccc2)ncc1Br
InChIKey: BXRKDOWYJKMJAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.16, ALogP 3.03, HBA 4, HBD 2, PSA 49.84, QED 0.85
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: VYBXBFJBJFGIHE-CLDGFBLDSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.28, ALogP 1.76, HBA 7, HBD 4, PSA 119.15, QED 0.56
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: CKQXWWXJHFTWJZ-BIJWWHILSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.3, ALogP 2.15, HBA 7, HBD 4, PSA 119.15, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: SPRSVKHLNRKLHA-BIJWWHILSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.29, ALogP 2.11, HBA 7, HBD 3, PSA 116.35, QED 0.64
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-GILQPQBKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)(C)c1cc2c(N/N=C/c3nccs3)ncnc2s1
InChIKey: UQGAUIUITCUNKH-CNHKJKLMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 317.44, ALogP 3.89, HBA 7, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1
InChIKey: NXJBRNMFUDSMTE-CGOBSMCZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.51, ALogP 3.91, HBA 8, HBD 2, PSA 89.08, QED 0.54
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)C(C)C)cc23)n1
InChIKey: MDKJRBHORJLFLZ-AERZKKPOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.54, ALogP 4.37, HBA 8, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes by liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82