lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.51, ALogP 5.51, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: CPGDDAIHGOCSDF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.35, ALogP 6.2, HBA 5, HBD 3, PSA 92.93, QED 0.35
Compound (SMILES): NC(CCC(=O)NC(CSC(C(=O)O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: RPGCLEDOBWZAJI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition constant against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 441.46, ALogP -0.58, HBA 7, HBD 6, PSA 196.12, QED 0.23
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Cellular inhibition of VEGF induced human PDGFR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.44, ALogP 6.05, HBA 5, HBD 3, PSA 92.93, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2Cl)c1
InChIKey: HWUKVYPOCLJTSN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.54, ALogP 4.31, HBA 6, HBD 4, PSA 136.02, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3cccc(F)c3)c2)c1
InChIKey: KVQODEJTLJVMEH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3)c2)c1
InChIKey: JVBQCYDCVICGTQ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3F)c2)c1
InChIKey: ILJURMUTUMKSGV-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: QNZSSHZYZBZUPX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.56, ALogP 4.57, HBA 6, HBD 4, PSA 122.03, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)c(F)c3)c2)c1
InChIKey: BKJDICAMUYQJHV-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): COc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QWAJTMZOUBZYBE-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 265.11, ALogP 2.91, HBA 3, HBD 0, PSA 35.01, QED 0.84
Compound (SMILES): CCOc1cc(-c2cccc(Br)c2)cnn1
InChIKey: XNNXOBKNOQSNCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.16, ALogP 3.69, HBA 3, HBD 0, PSA 35.01, QED 0.87
Compound (SMILES): Brc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SVOFTAUVVZYYNS-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.21, ALogP 4.49, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SQFHCJNYGPVTHZ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 287.32, ALogP 3.59, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
InChIKey: DZSUJUOJJJCWGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Cellular inhibition of VEGF induced human PDGFR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.59, ALogP 4.73, HBA 7, HBD 3, PSA 105.4, QED 0.39
Compound (SMILES): CCOc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: SRSOXFDMBKXWTF-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 225.25, ALogP 2.41, HBA 4, HBD 0, PSA 58.8, QED 0.8
Compound (SMILES): CNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: RHPSRJBQHFLHNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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-3/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-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.18, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CCNc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: FMLVTOVZPUQQCF-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 224.27, ALogP 2.45, HBA 4, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1
InChIKey: GPKUCJXJHXAHGN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.54, ALogP 5.85, HBA 5, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): Brc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: HDLNHNIGZWGTPR-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.22, ALogP 4.52, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: YACVJANLLKEODL-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1
InChIKey: DDCOGKLVSJLMTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/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-3-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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: VNWDQYGXWXVPJM-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.54, ALogP 6.02, HBA 5, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4ccccc4)sc4ncnc(N)c34)cc2)c1
InChIKey: UKVIWMOPJDEZMM-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 465.58, ALogP 6.48, HBA 5, HBD 3, PSA 92.93, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: QUFZVVNFYXEIAK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: UDCBEUBJXKUIRF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)c1
InChIKey: KNXNQDZKPNJJEY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.51, ALogP 4.43, HBA 6, HBD 4, PSA 113.16, QED 0.38
Compound (SMILES): Cn1cncc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WKQRLJGRLFCLNV-XSLAGTTESA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.56, ALogP -2.27, HBA 9, HBD 4, PSA 202.4, QED 0.29
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
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 = 14800 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)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)c1
InChIKey: VQZIRAVQCBUVTL-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 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.58, ALogP 7.3, HBA 2, HBD 3, PSA 82.19, QED 0.26
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)c1
InChIKey: SSZISSZLYNGXCI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.57, ALogP 6.69, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1
InChIKey: JMIKNHGMALLEMU-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory concentration against tachykinin receptor 2
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 550.53, ALogP 5.69, HBA 3, HBD 1, PSA 66.64, QED 0.41
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccccc3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: YNIDWYLBKQOAHI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 469.59, ALogP 6.18, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: PWLNOALQUDBGPV-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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.62, ALogP 7.09, HBA 2, HBD 3, PSA 82.19, QED 0.34
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: UKLPIJHZDHDDID-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 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.6, ALogP 6.78, HBA 2, HBD 3, PSA 82.19, QED 0.36
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
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 = 2750 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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 616.31, ALogP 1.87, HBA 8, HBD 5, PSA 149.82, QED 0.24
Compound (SMILES): COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: JZDMMDXEJWYZDI-KEBDBYFISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase measured as inhibition of incorporation of [32P]GTP in rCDG primer
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.47, ALogP 4.44, HBA 6, HBD 0, PSA 85.62, QED 0.48
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: IC50 = 370.7 nM (pChEMBL 6.429999828338623)
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 = 950 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 = 3470 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 = 34700 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH; Range = 0.12-0.24 uM
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 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 = 4070 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 0.66, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 526.68, ALogP 6.55, HBA 4, HBD 3, PSA 98.32, QED 0.31
Compound (SMILES): c1cc2c(c(N3CCN(Cc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: UVQHGCKWFYZHSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 349.43, ALogP 3.26, HBA 4, HBD 1, PSA 40.73, QED 0.79
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): c1cc2c(c(N3CCN(CCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: JKXNHYROCOIFSB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.46, ALogP 3.3, HBA 4, HBD 1, PSA 40.73, QED 0.77
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: ZPTHFIRVKGBKMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.49, ALogP 3.69, HBA 4, HBD 1, PSA 40.73, QED 0.74
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIKey: LWSDEDAXDVTMTG-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIKey: LWSDEDAXDVTMTG-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory constant against [3H]paroxetine binding to rat frontal cortex membrane serotonin reuptake site
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33