lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CCC(=O)NC(CSC(CO)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: CZKKOKOXWRMXOQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.48, ALogP -0.67, HBA 7, HBD 6, PSA 179.05, QED 0.24
Compound (SMILES): NC(CCC(=O)NC(CSCC(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SZOWFFWYTHGUAW-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.48, ALogP -0.67, HBA 7, HBD 6, PSA 179.05, QED 0.24
Compound (SMILES): CN(C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-GXSJLCMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)C[C@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-VXGBXAGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XOVQPMDPWLGVGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.48, ALogP 4.98, HBA 5, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: LVYKWIIPVPBKJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.44, ALogP 5.13, HBA 7, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 441.46, ALogP -0.58, HBA 7, HBD 6, PSA 196.12, QED 0.23
Compound (SMILES): CCCCCN(CCCCC)Cc1c(O)ccc2ccc(=O)oc12
InChIKey: FGWPEKZHVQVBMI-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.46, ALogP 4.68, HBA 4, HBD 1, PSA 53.68, QED 0.51
Compound (SMILES): CN(C)C[C@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-MWLCHTKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: HETWNUWNSXPLBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.5, ALogP 4.74, HBA 5, HBD 2, PSA 80.9, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)N(C)c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: ZWLGJBWBMJLKSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.51, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1cn(C)c2ccc(C#N)cc12
InChIKey: KOGVQIODXLTVAN-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 253.35, ALogP 2.72, HBA 3, HBD 0, PSA 31.96, QED 0.84
Compound (SMILES): CCn1cc([C@H]2C[C@@H]2CN(C)C)c2cc(C#N)ccc21
InChIKey: FBYZEHXPWUZCPM-KGLIPLIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 267.38, ALogP 3.2, HBA 3, HBD 0, PSA 31.96, QED 0.85
Compound (SMILES): Cc1cccc(N(C)C(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: IKEYQAUIFBJKDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.51, ALogP 5.23, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c34)cc2)c1
InChIKey: AOQSEIRRISHVNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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-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 = 7.2 nM (pChEMBL 8.140000343322754)
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-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 = 26 nM (pChEMBL 7.579999923706055)
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-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): O=c1ccc2ccc(O)c(CNCc3ccccc3)c2o1
InChIKey: OFAPFIYIPBODJH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 281.31, ALogP 2.79, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: YKZHLZRHRDJWAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIKey: YTOMBAGWKAJACA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.53, ALogP 4.95, HBA 5, HBD 3, PSA 92.93, QED 0.58
Compound (SMILES): CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: QNZSSHZYZBZUPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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-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 = 41 nM (pChEMBL 7.389999866485596)
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-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 = 205 nM (pChEMBL 6.690000057220459)
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-1/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-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 403.51, ALogP 5.46, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: KZNKDZFOFKKZEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.53, ALogP 4.96, HBA 5, HBD 3, PSA 92.93, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: NNHRULFQQIVXMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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-1/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-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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-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 = 302 nM (pChEMBL 6.519999980926514)
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-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 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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIKey: ZCANFQFOKQRQAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 341.44, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1
InChIKey: TXHCSJVBIFJCLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.59, ALogP 4.73, HBA 7, HBD 3, PSA 105.4, QED 0.39
Compound (SMILES): O=c1ccc2ccc(O)c(CNCCc3ccccc3)c2o1
InChIKey: VVWZJEIAVNXZEZ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 295.34, ALogP 2.83, HBA 4, HBD 2, PSA 62.47, QED 0.56
Compound (SMILES): CCOc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: SRSOXFDMBKXWTF-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 = 72 nM (pChEMBL 7.139999866485596)
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-1/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-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 264.13, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CCNCc1c(O)ccc2ccc(=O)oc12
InChIKey: DEYBCBPIDXVMCP-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 219.24, ALogP 1.61, HBA 4, HBD 2, PSA 62.47, QED 0.77
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIKey: IZZSIDQJHNRLFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.44, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2c(C)sc3ncnc(N)c23)cc1
InChIKey: XFNPTRGLLWINBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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-1/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-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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-1/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-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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-1/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-1-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 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-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 = 79 nM (pChEMBL 7.099999904632568)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CN(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: IYGZACNLMUEZEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.55, ALogP 4.95, HBA 6, HBD 3, PSA 96.17, QED 0.41
Compound (SMILES): CCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: MKUGRPMZUYUAIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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-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 = 51 nM (pChEMBL 7.289999961853027)
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-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 = 15 nM (pChEMBL 7.820000171661377)
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-1/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-1-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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.57, ALogP 5.88, HBA 6, HBD 3, PSA 105.82, QED 0.3
Compound (SMILES): CCCCCNCc1c(O)ccc2ccc(=O)oc12
InChIKey: YCMLTLCBBSPLTG-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 261.32, ALogP 2.78, HBA 4, HBD 2, PSA 62.47, QED 0.62
Compound (SMILES): O=c1ccc2ccc(O)c(CN3CCNCC3)c2o1
InChIKey: SVDOEXWHGCMXMK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory concentration against soybean lipoxygenase upon incubation with sodium linoleate (0.1 mM) at RT
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 0.9, HBA 5, HBD 2, PSA 65.71, QED 0.79
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: KNKIKEKAVNITNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.51, ALogP 4.43, HBA 6, HBD 4, PSA 113.16, QED 0.38
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2c(C#N)cccc12
InChIKey: XOQCOACREKNTCH-YPMHNXCESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(N)cc1
InChIKey: XEYSOBWTYDZKAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.66
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: Inhibitory constant against thyrotropin releasing hormone receptor 1 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.56, ALogP -2.27, HBA 9, HBD 4, PSA 202.4, QED 0.29
Compound (SMILES): CN(C)c1ccccc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: PLCVHGKFNOVDBH-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.18, ALogP 0.8, HBA 4, HBD 5, PSA 130.33, QED 0.5
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 PK-Light assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 297.14, ALogP 0.23, HBA 4, HBD 6, PSA 147.32, QED 0.42
Compound (SMILES): O=P(O)(O)C(CNC12CC3CC(CC(C3)C1)C2)P(=O)(O)O
InChIKey: ZKNGQQAWMSTLOO-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 339.27, ALogP 1.23, HBA 3, HBD 5, PSA 127.09, QED 0.48
Compound (SMILES): C[C@H](NC(P(=O)(O)O)P(=O)(O)O)c1cccc2ccccc12
InChIKey: MGNVIMQLZSTUGX-VIFPVBQESA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.23, ALogP 2.13, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(F)c1)P(=O)(O)O
InChIKey: DAXSTAWBKHOBMV-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.12, ALogP 0.37, HBA 3, HBD 5, PSA 135.29, QED 0.51
Compound (SMILES): O=P(O)(O)C(Cc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: XCXCXMPYBASLQO-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 342.22, ALogP 2.58, HBA 2, HBD 4, PSA 115.06, QED 0.62
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIKey: OWCDAIMLHHDXIK-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 394.2, ALogP 2.18, HBA 3, HBD 5, PSA 135.29, QED 0.49
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)c1
InChIKey: VQZIRAVQCBUVTL-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 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 466.58, ALogP 7.3, HBA 2, HBD 3, PSA 82.19, QED 0.26
Compound (SMILES): CCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: QDKXEFLGUMAWGP-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 295.17, ALogP 1.3, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): CCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: QNHMOZOFKOENAZ-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 296.16, ALogP 0.69, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)c1
InChIKey: SSZISSZLYNGXCI-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 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.57, ALogP 6.69, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): O=P(O)(O)C(O)(c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: IUUXNGZBHVNZTD-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 344.2, ALogP 1.81, HBA 3, HBD 5, PSA 135.29, QED 0.53
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: JCCQVJBDIZBPGN-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 358.22, ALogP 1.9, HBA 3, HBD 5, PSA 135.29, QED 0.52
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration against tachykinin receptor 1
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 550.53, ALogP 5.69, HBA 3, HBD 1, PSA 66.64, QED 0.41
Compound (SMILES): COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC
InChIKey: OIOGYJCBYVTLEG-GXHLCREISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 4.08, HBA 7, HBD 0, PSA 83.53, QED 0.53
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), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 469.59, ALogP 6.18, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cccc(Cc2ccccc2)c1)P(=O)(O)O
InChIKey: LMXLIUVKPWDEGJ-UHFFFAOYSA-O
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 374.25, ALogP 0.57, HBA 3, HBD 5, PSA 139.17, QED 0.37
Compound (SMILES): COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc(C)c1OC
InChIKey: WYIJBRAVLZYNKO-PTXOJBNSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.44, ALogP 5.22, HBA 5, HBD 0, PSA 65.07, QED 0.4
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: PWLNOALQUDBGPV-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 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 482.62, ALogP 7.09, HBA 2, HBD 3, PSA 82.19, QED 0.34
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIKey: XIHGOIDVGIFUKZ-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.12, ALogP 1.25, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): COc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: JDCBVDXIFZWTQC-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 312.15, ALogP 0.24, HBA 4, HBD 5, PSA 144.52, QED 0.49
Compound (SMILES): Cc1cccc(Cc2ccc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c1
InChIKey: AJQUNJBCHWSKMF-UHFFFAOYSA-O
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 388.27, ALogP 0.87, HBA 3, HBD 5, PSA 139.17, QED 0.37
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cc(F)cc(F)c2)c1)P(=O)(O)O
InChIKey: IRROVSYCXLJDBB-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 394.2, ALogP 2.18, HBA 3, HBD 5, PSA 135.29, QED 0.49
Compound (SMILES): COc1ccc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIKey: AZMXYEMIXOVLEA-JJPRUIFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 439.41, ALogP 5.14, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1ccc(/C(=C\CCN2CCOC2=O)c2cc(F)ccc2C(F)(F)F)cc1OC
InChIKey: USHMYDHWKHCBNL-AYSLTRBKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.41, ALogP 5.14, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: UKLPIJHZDHDDID-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.6, ALogP 6.78, HBA 2, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1-c1ccccc1
InChIKey: QWXNVUCKUVJZPH-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 357.24, ALogP 2.71, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(NC12CC3CC(CC(C3)C1)C2)P(=O)(O)O
InChIKey: GOFLLHRVNTUADN-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 325.24, ALogP 1.18, HBA 3, HBD 5, PSA 127.09, QED 0.49
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC
InChIKey: GVYHWCSTRPXJKQ-APSNUPSMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.35, ALogP 5.57, HBA 6, HBD 0, PSA 71.06, QED 0.35
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC
InChIKey: WVDFUUVBXHPJPC-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.93, ALogP 5.23, HBA 6, HBD 0, PSA 71.06, 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: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
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 I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 796.55, ALogP 3.81, HBA 8, HBD 6, PSA 175.32, QED 0.17