lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2Cl)c1
InChIKey: HWUKVYPOCLJTSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c34)cc2)c1
InChIKey: AOQSEIRRISHVNQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.54, ALogP 4.31, HBA 6, HBD 4, PSA 136.02, QED 0.35
Compound (SMILES): CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: QNZSSHZYZBZUPX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.56, ALogP 4.57, HBA 6, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): CCOc1cc(-c2cccc(Br)c2)cnn1
InChIKey: XNNXOBKNOQSNCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 279.14, ALogP 3.3, HBA 3, HBD 0, PSA 35.01, QED 0.86
Compound (SMILES): CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: NJPIJBWGCOBYBH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.51, ALogP 5.46, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: NNHRULFQQIVXMY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.59, ALogP 4.91, HBA 6, HBD 3, PSA 113.24, QED 0.37
Compound (SMILES): CC(C)Oc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QSBFNERLQPXCDQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 293.16, ALogP 3.69, HBA 3, HBD 0, PSA 35.01, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
InChIKey: DZSUJUOJJJCWGG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against Tie2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1
InChIKey: TXHCSJVBIFJCLK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.59, ALogP 4.73, HBA 7, HBD 3, PSA 105.4, QED 0.39
Compound (SMILES): CNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: RHPSRJBQHFLHNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.13, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2c(C)sc3ncnc(N)c23)cc1
InChIKey: XFNPTRGLLWINBG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCN(C)CC4)sc4ncnc(N)c34)cc2)c1
InChIKey: PHWICBBDBJYOQR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.63, ALogP 4.64, HBA 7, HBD 3, PSA 99.41, QED 0.38
Compound (SMILES): CN(C)c1cc(-c2cccc(Br)c2)cnn1
InChIKey: JMXJXXYVELWEHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 278.15, ALogP 2.97, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UOYBEURVYWDNBS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 278.15, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CC(C)Nc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UMNMVUGGTKAKKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 292.18, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1
InChIKey: GPKUCJXJHXAHGN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: MKUGRPMZUYUAIX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.54, ALogP 5.85, HBA 5, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1
InChIKey: DDCOGKLVSJLMTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2c(C)sc3ncnc(N)c23)cc1
InChIKey: GWKIGGBPQCNPSU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: JUPMOGJCVRJIHK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: QUFZVVNFYXEIAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 6633 nM (pChEMBL 5.179999828338623)
Descriptors: MW 323.36, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1
InChIKey: ZPSQSBRNPLBDHP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIKey: KNXNQDZKPNJJEY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.57, ALogP 5.88, HBA 6, HBD 3, PSA 105.82, QED 0.3
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: KNKIKEKAVNITNK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WGRSUBGGVRCDHQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccncc4)sc4ncnc(N)c34)cc2)c1
InChIKey: MXHHCGBNNWOCGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 466.57, ALogP 5.88, HBA 6, HBD 3, PSA 105.82, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCO)sc4ncnc(N)c34)cc2)c1
InChIKey: XLDWKHLQBFECEA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.51, ALogP 4.43, HBA 6, HBD 4, PSA 113.16, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: OLTZHXYLLRJLST-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): O=P(O)(O)C(Nc1cccc(CO)c1)P(=O)(O)O
InChIKey: XNWSSGDDXRUDAG-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 297.14, ALogP 0.23, HBA 4, HBD 6, PSA 147.32, QED 0.42
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccccc3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: YNIDWYLBKQOAHI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 469.59, ALogP 6.18, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): CC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)NNC(C)=O
InChIKey: XFRNGDHSYMKNHI-IDXUMVOISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 560.2, ALogP -1.37, HBA 8, HBD 6, PSA 175.32, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: GBIFQWZWWHMHND-MNSGAQFXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 796.55, ALogP 3.81, HBA 8, HBD 6, PSA 175.32, QED 0.17
Compound (SMILES): CC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QOFJYJWXEQOHSX-MOHNPFDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 635.31, ALogP 0.24, HBA 8, HBD 6, PSA 166.45, QED 0.18
Compound (SMILES): O=C(NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1
InChIKey: CDRIGLPEUQNOSZ-RUWCLMROSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 697.38, ALogP 1.53, HBA 8, HBD 6, PSA 166.45, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: QGSYHABIFFECIP-WXMBWODASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 753.48, ALogP 2.83, HBA 8, HBD 6, PSA 166.45, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DFDHJTVBMAEXMH-QPZQYWLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 711.4, ALogP 1.46, HBA 8, HBD 6, PSA 166.45, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YKBNAZMFPQYMFR-YOCJRYFPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 725.43, ALogP 1.85, HBA 8, HBD 6, PSA 166.45, QED 0.15
Compound (SMILES): O=C(CCCc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NZGYCJBMDBUYGQ-OGSUFGDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 739.46, ALogP 2.24, HBA 8, HBD 6, PSA 166.45, QED 0.14
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VHHSMWMZYIQTBN-SFLMWHIHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 764.47, ALogP 2.33, HBA 8, HBD 7, PSA 182.24, QED 0.12
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LUOCAKVIWNUGHJ-CIZZMEMFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 734.44, ALogP -0.06, HBA 10, HBD 6, PSA 178.92, QED 0.13
Compound (SMILES): CN1CCN(CCC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: QJEZISFYMSMNNN-ZITABEMZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 747.48, ALogP -0.14, HBA 10, HBD 6, PSA 172.93, QED 0.13
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LBUNQXVGLNKGEB-HWROJPHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 807.85, ALogP 2.92, HBA 12, HBD 6, PSA 203.37, QED 0.09
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)NNC(=O)CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: SAXIOFYKEIRMET-ACZUPFTQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 803.91, ALogP 3.87, HBA 10, HBD 6, PSA 200.59, QED 0.06
Compound (SMILES): C=CCO[C@@H](C(=O)NNC(=O)CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OPAXPRPALKMLJO-FJSIZNRBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 567.64, ALogP 0.41, HBA 8, HBD 6, PSA 166.45, QED 0.13
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIKey: XMPAXMHSBKKACC-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.19, ALogP 2.68, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): Cc1nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c2nnc(C)o2)o1
InChIKey: QYOVCNSGTFDHIB-IDXUMVOISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 524.17, ALogP 2.42, HBA 10, HBD 2, PSA 136.76, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1
InChIKey: RMTQJSAOWJWUPX-MNSGAQFXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 760.52, ALogP 7.74, HBA 10, HBD 2, PSA 136.76, QED 0.14
Compound (SMILES): Cc1nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)o1
InChIKey: QNXNBPWDSBECNL-MOHNPFDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 617.29, ALogP 2.13, HBA 9, HBD 4, PSA 147.17, QED 0.28
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(-c2ccccc2)o1
InChIKey: CFSBAIDDRYZITD-RUWCLMROSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 679.36, ALogP 3.49, HBA 9, HBD 4, PSA 147.17, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]3c4ccccc4C[C@H]3O)o2)cc1
InChIKey: AEZSCDYYUISYGX-WXMBWODASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 735.47, ALogP 4.79, HBA 9, HBD 4, PSA 147.17, QED 0.19
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(Cc2ccccc2)o1
InChIKey: JIACMVDOWPJODV-QPZQYWLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 693.39, ALogP 3.42, HBA 9, HBD 4, PSA 147.17, QED 0.2
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(CCc2ccccc2)o1
InChIKey: FUOPKDFMTMTPAS-YOCJRYFPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 707.42, ALogP 3.61, HBA 9, HBD 4, PSA 147.17, QED 0.19
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(CCCc2ccccc2)o1
InChIKey: AULIBBMHHWQWSB-OGSUFGDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 721.44, ALogP 4, HBA 9, HBD 4, PSA 147.17, QED 0.17
Compound (SMILES): Cc1n[nH]c([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1
InChIKey: QINDSMKDLSNPBJ-MOHNPFDVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 616.31, ALogP 1.87, HBA 8, HBD 5, PSA 149.82, QED 0.24
Compound (SMILES): Nc1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VJXYJONFUZXZJZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZZAHNSHQUCHSBD-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.24, ALogP 2.45, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): O=P(O)(O)C(O)(c1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: DUFXFUIMHWDTGA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.2, ALogP 1.81, HBA 3, HBD 5, PSA 135.29, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: VCHKQAATQKNCAO-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8; Range = 0.16-0.51 uM
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.47, ALogP -0.86, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KWGOQDSWQRIISI-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP -0.68, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: IZHGNNQVQWPRDQ-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.46, ALogP -0.93, HBA 5, HBD 4, PSA 150.28, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: QHZBXEVAWYKZHF-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP -0.51, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): COCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: UPNMVWJNFVTIOS-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.17, ALogP 0.88, HBA 4, HBD 5, PSA 136.32, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: BHFTUARIRMBSAP-ULQDDVLXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 0.24, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: HLSSOACOJFPTPF-UQOYHGSASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells with CREB-luciferase reporter upon incubation with the compound for 6 hr at 37 degree C and pH 7.8
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 0.66, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2ccc(F)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: FKSHXOWRGIUYLQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 501.6, ALogP 6.62, HBA 3, HBD 3, PSA 95.08, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(N(C)C)c(C(=O)O)c2)[nH]1
InChIKey: UKVCYRKKYUVFFC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.68, ALogP 6.55, HBA 4, HBD 3, PSA 98.32, QED 0.31
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor short form expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: CQBPOKFLLSPKGU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: VGDIKGRBNLSMOK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: ZEGDFKWCWZUXQX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.67, ALogP 7.1, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: MYYQAPSPAKFHPX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.69, ALogP 7.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: CXIIAZUZMXKQBV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.57, ALogP 5.46, HBA 3, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: LFKWIZQIKIHFJP-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): CC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: QOJWXDYKUJUWOW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 435.57, ALogP 5.63, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: HKBYMWFROSMGAG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.6, ALogP 5.81, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: OZNGVEHEJAXJKC-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFCACPUIPUTNRV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.55, ALogP 5.39, HBA 3, HBD 3, PSA 95.08, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: SWOWFWBJUIRCIU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.61, ALogP 6.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZXEPWVGSUXIBGI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.63, ALogP 6.56, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: UOENESGQJOIQSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 483.61, ALogP 6.48, HBA 3, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC(C)C)[nH]1
InChIKey: LGPXHVTVZHICSD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.47, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: JCENCZMCSSSIND-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.66, ALogP 6.95, HBA 3, HBD 3, PSA 95.08, QED 0.37
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC2CCCCC2)[nH]1
InChIKey: SKUFNCMKIZKKOD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 431.54, ALogP 5.85, HBA 3, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: BXSYWNFICYSSKM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 501.67, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: BUUXBIIFLQVFAR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC1(c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)CCCCC1
InChIKey: SENALJXYBWJQJJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 489.66, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(C3(C)CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PZLNPXKYCTZVAW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.69, ALogP 7.04, HBA 3, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KLDWQAKTWGNFLF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.64, ALogP 6.07, HBA 4, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(COC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: XVPUHDXGAHGMAZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.64, ALogP 6.44, HBA 4, HBD 3, PSA 104.31, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(CCC(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: DWIACYULJQEKIS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.67, ALogP 6.8, HBA 3, HBD 3, PSA 95.08, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: PDKVMFCONNRTTK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration required to inhibit the binding of 20 pM [125I]BH-CCK-8S radioligand to guinea pig pancreas CCK1 receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FJFHOUORJSHHRE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.82, ALogP 4.51, HBA 5, HBD 1, PSA 68.53, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]oxytocin from human V2 vasopressin receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: XEPABNKDQLQPER-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.32, ALogP 3.38, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12
InChIKey: CIKCJNMFQABJAS-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.78, ALogP 3.9, HBA 4, HBD 2, PSA 79.53, QED 0.41
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: RLZOCCDYGUIPOU-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.77, ALogP 4.03, HBA 4, HBD 2, PSA 79.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1
InChIKey: WIVHNZHOGMVTJH-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.36, ALogP 3.25, HBA 5, HBD 2, PSA 88.76, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: VKWUJEVRYSCSRN-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase strand transfer
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.35, ALogP 3.39, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: AWEFNCACPBKWGG-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 536.65, ALogP 2.92, HBA 6, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: VGIWPEJPLFVKSL-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.63, ALogP 2.71, HBA 7, HBD 2, PSA 138.68, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cc2ccccc2o1
InChIKey: BBECUGKQKLZBOE-SVBPBHIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 610.69, ALogP 3.86, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIKey: BLJKFTVYZPTNBP-CONSDPRKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Apparent inhibitory constant against human cathepsin S
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 620.73, ALogP 4.27, HBA 6, HBD 2, PSA 125.54, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71