lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cncc(N2CC3CC2CN3)c1
InChIKey: KGIHHNJKLRJBDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.23, ALogP 1.65, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): c1cnnc(N2CC3CC2CN3)c1
InChIKey: LINMRUIKENUABZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nnc1Cl
InChIKey: LPMRSAKXONQJPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 224.69, ALogP 0.99, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Clc1nnc(N2CC3CC2CN3)c2ccccc12
InChIKey: BYYIXAPRYVEOEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.73, ALogP 1.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): c1ncc(N2CC3CC2CN3)cn1
InChIKey: XWJMSESMIIBXEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Clc1cc(N2CC3CC2CN3)ncn1
InChIKey: BIWZTDZVOSCHFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cc1
InChIKey: OSOOEVXAUKIPDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(N2CC3CC2CN3)c1
InChIKey: FMRLQZCAHQMEJP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): Fc1cccc(N2CC3CC2CN3)c1
InChIKey: NLGZBEQXRSLWNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 1.38, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cc1
InChIKey: XAUFGRBPRFQPRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 208.69, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(N2CC3CC2CN3)sn1
InChIKey: QEPHWJVYVCFEQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 195.29, ALogP 1, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Cc1nsc(N2CC3CC2CN3)n1
InChIKey: BUGAQDNJGPRVSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 196.28, ALogP 0.4, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): c1csc(N2CC3CC2CN3)n1
InChIKey: FSUYCRFNVMAERN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 181.26, ALogP 0.69, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2ncc(N3CC4CC3CN4)cc2c1
InChIKey: VMNQBOWUPKNWAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.29, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: RZMWGSCJGCKAGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.3, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1cnc2c(N3CC4CC3CN4)csc2c1
InChIKey: RWPWDGJFOXXHLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cnc2cc(N3CC4CC3CN4)sc2c1
InChIKey: FBYRFQIOGQWIOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cncc(CN2CC3CC2CN3)c1
InChIKey: PFYCHDZKRMJBFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 189.26, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CC2CC1CN2
InChIKey: YADBMMVIAFANRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.64, ALogP 1.23, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CC2CC1CN2
InChIKey: QRXLENOESNQKNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.69, ALogP 0.92, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C1C2CC(CN2)N1c1ccc(Cl)nc1
InChIKey: TVCNOQBUBFLZMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.66, ALogP 0.81, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
InChIKey: RZXMQAUOJUDTRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B pre-incubated for 2 hrs in assay buffer with DTT
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 1.98, HBA 8, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZRIJPAGIEYUEPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.38, ALogP 2.12, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: GASCXMZEQJQACK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.42, ALogP 1.99, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: NNWCFVBOMNJREB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.42, ALogP 2.29, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: RBMBACCNCLXNAF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  16058.27 nM (pChEMBL 4.794000148773193)
Descriptors: MW 347.35, ALogP 1.82, HBA 8, HBD 1, PSA 117.42, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: YHILZMQMDKTBFN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.32, ALogP 1.65, HBA 8, HBD 1, PSA 117.42, QED 0.71
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)C5[C@@H]([C@H](C)CCC(=O)O)CC[C@]54C)cc3)C[C@@]21C
InChIKey: YZDVKBLRMSLAGK-YYNREXOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: RBSHFBJYTBVNAZ-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccc(C(=O)O)cc4)c4ccc(Br)cc4)cc3)C[C@@]21C
InChIKey: HDSCFVIRPIBCNU-GZKQBEFDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 761.76, ALogP 8.47, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)NCC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: DGSMGRSHJNRNSU-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 606.76, ALogP 5.79, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(CC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: JESZFLHUIVYREB-MYOLODFCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 563.74, ALogP 6.6, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCC(=O)O)cc3)C[C@@]21C
InChIKey: NDXNOIHKHGGHMI-IUBAKRFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.69, ALogP 6.03, HBA 4, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: SBGTVCVPMUXGLB-JSUOZBLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 592.74, ALogP 6.11, HBA 5, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4cccc(C(=O)O)c4)cc3)C[C@@]21C
InChIKey: VXTRUBOAMHLJIR-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4nc(CC(=O)O)cs4)cc3)C[C@@]21C
InChIKey: UDHISUQCHJCRAL-FOTGZYITSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 613.78, ALogP 5.5, HBA 7, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(C)c4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: BHQLUEBWHNMTKD-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 606.76, ALogP 6.14, HBA 5, HBD 2, PSA 98.15, QED 0.38
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccccc4)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: NAWHWXPRQBZEKC-ZHDLQPECSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR expressed in hGRAF cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 696.89, ALogP 7.7, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: MDNRBNZIOBQHHK-KWBADKCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.48, ALogP -3.12, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): CCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: YTFVMUTWNFDKIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of TNF-alpha-stimulated phosphorylation of c-Jun in HepG2 cells
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.32, ALogP 3.1, HBA 5, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HLFVJPGLRLFWJQ-KCWXNJEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity at rat CB1 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 501.05, ALogP 6.57, HBA 3, HBD 1, PSA 69.96, QED 0.3
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-STQMWFEESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): S=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: BMIOGAIQRVIVKQ-WDEREUQCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 235.31, ALogP 1.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: GCWIICJLIHIUNY-WDEREUQCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 219.24, ALogP 1.66, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIKey: CFOTUZHUTFRFQA-NWDGAFQWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 233.27, ALogP 1.8, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(C)CO[C@H]1CCN2C[C@H]1OC2=O
InChIKey: YOGVFFRGTMXMRZ-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 199.25, ALogP 1.25, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1O[C@H]2CN1CC[C@@H]2Br
InChIKey: VVSXVRNUMNINTL-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.04, ALogP 0.97, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-WCQYABFASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(OCC2CN(C)C(=O)O2)c1C
InChIKey: UWNKJJCNLMBGKB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.13, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=[N+]([O-])/C=C/c1ccccc1
InChIKey: PIAOLBVUVDXHHL-VOTSOKGWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 149.15, ALogP 1.93, HBA 2, HBD 0, PSA 43.14, QED 0.48
Compound (SMILES): CC1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: VYPJHZNQKIOKBM-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 325.36, ALogP 0.96, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CC1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-HCCKASOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIKey: ORHZFUVPJXFSDA-IUODEOHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 353.41, ALogP 1.69, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): COC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIKey: CISZVEQDYFSFEE-IUODEOHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 397.42, ALogP 0.85, HBA 5, HBD 1, PSA 92.94, QED 0.72
Compound (SMILES): C[C@@H]1C(=O)N(CC(=O)O)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: RAOFJCIQAMCUTL-BXUZGUMPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 0.76, HBA 4, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: HIEFVBNMNZKQSY-IUODEOHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.42, ALogP 1.84, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): C[C@@H]1C(=O)N(C)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: YPZLSXIJVRUOKV-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.38, ALogP 1.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): C[C@@H]1C(=O)N(CCO)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HTSLDXVXLFGMNX-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 387.4, ALogP 0.81, HBA 4, HBD 2, PSA 86.87, QED 0.71
Compound (SMILES): C[C@@H]1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NCQYCDSSEAOFGA-YLJYHZDGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.53, ALogP 3.03, HBA 4, HBD 1, PSA 75.87, QED 0.45
Compound (SMILES): C[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: KFCSCQRZZXYLCW-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 425.37, ALogP 2.38, HBA 3, HBD 1, PSA 66.64, QED 0.58
Compound (SMILES): C[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: YZURJWNBQSJQRE-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.41, ALogP 1.98, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)N(C(C)(C)C)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HRRJGKCVEWZVHO-TZMCWYRMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 399.46, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WDVOWOZFVGQRFP-HCCKASOXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: UUSDPGHBRJBVTG-HOSYDEDBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.38, ALogP 1.35, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: UUSDPGHBRJBVTG-CKYFFXLPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 357.38, ALogP 1.35, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)NC[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GTZPAVVEMVRYBF-KANYHAFZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)NC[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GTZPAVVEMVRYBF-NSODJVPESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): C[C@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: OZHVWSQMEOKMIE-ZVWUFJHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.37, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: OZHVWSQMEOKMIE-XDMRBOTDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.37, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)NCC(C)(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SAWIDCYIESPFEA-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: VHJSJQMPRBFSGP-CKYFFXLPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: VHJSJQMPRBFSGP-HOSYDEDBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1
InChIKey: WYOFKNBIYMAHRL-XDMRBOTDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: QNTSUJJQTWGLNO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.5, ALogP 3.02, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1
InChIKey: MJLIHCWJDFBSGU-NZCGUCNHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1
InChIKey: ZFZQVFBOAKOERI-WAWZGNHOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 434.46, ALogP 2.11, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: RHGCBYSUEYSEIU-PWZJLYFZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: FZUKPGKPZPGWSZ-RAIGVLPGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: AOXRPNCMWKRTBA-XYPHTWIQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2ccccc12
InChIKey: HNRGHIXNKWOUEO-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 199.21, ALogP 3.09, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIKey: XEVJUIZOZCFECP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.58, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): Nc1ccc(CNC(=O)CNC(=O)C(CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: QXENOXBORKFTKR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.59, ALogP 0.15, HBA 7, HBD 4, PSA 170.22, QED 0.2
Compound (SMILES): O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccc(Cl)c1
InChIKey: MEAGNALNYUREBU-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.03, ALogP 1.83, HBA 5, HBD 3, PSA 131.31, QED 0.24
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cc(Cl)ccc1Cl
InChIKey: SZBGAKRKURPQNJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.48, ALogP 2.48, HBA 5, HBD 3, PSA 131.31, QED 0.23
Compound (SMILES): NCc1ccccc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MQICFTQLGKMUEJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.63, ALogP 0.63, HBA 6, HBD 4, PSA 157.33, QED 0.19
Compound (SMILES): COC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2cccc[n+]2[O-])C(=O)NCC(=O)NCc2cc(Cl)ccc2CN)cc1
InChIKey: VLTCICOUAFFOFU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 632.14, ALogP 1, HBA 8, HBD 4, PSA 183.63, QED 0.11
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIKey: VZKGCPIPMOIXSZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.11, ALogP 0.91, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): CCCS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: NVUICSDZEODCPP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.03, ALogP 0.5, HBA 6, HBD 4, PSA 157.33, QED 0.23
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: BUHKFRJUTHSSBD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 570.07, ALogP 0.04, HBA 8, HBD 4, PSA 183.63, QED 0.14
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: RTDFTJXTQRDILZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.99, ALogP -0.83, HBA 7, HBD 5, PSA 194.63, QED 0.16
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: JGOKMBUFCGMYLP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.93, ALogP -0.54, HBA 7, HBD 4, PSA 166.56, QED 0.15
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)C(=O)O
InChIKey: VDJZDGBZCZVZJP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.91, ALogP -0.63, HBA 6, HBD 5, PSA 177.56, QED 0.17
Compound (SMILES): CCOC(=O)CC(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: FQAGRGPGSYBBFZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.99, ALogP 0.24, HBA 7, HBD 4, PSA 166.56, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1ccccn1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KZNJHGCVFBGYGX-UQBPGWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 558.1, ALogP 2.44, HBA 6, HBD 4, PSA 143.28, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: LBXGHYJHILPXSW-UQBPGWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.1, ALogP 1.67, HBA 6, HBD 4, PSA 157.33, QED 0.18
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc1ccccc1
InChIKey: VBIGMNYDRZQFMG-BBMPLOMVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.1, ALogP 1.41, HBA 7, HBD 5, PSA 163.51, QED 0.19
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: KZUJOORMPKAYNX-RPBOFIJWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.1, ALogP 0.65, HBA 7, HBD 5, PSA 177.56, QED 0.14
Compound (SMILES): CON(C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)[C@@H](CCC(=O)O)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: SCUUXVLFVPNWAQ-SXOMAYOGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 662.17, ALogP 1.79, HBA 8, HBD 4, PSA 195.07, QED 0.09
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MJNGSVGAWLRENR-PMCHYTPCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 632.14, ALogP 1.52, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: VVRYCAATWSEKQQ-SXOMAYOGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 600.14, ALogP 2.16, HBA 6, HBD 3, PSA 148.54, QED 0.21
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: YSRABQDJFOSUMJ-RTWAWAEBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.05, ALogP 0.04, HBA 7, HBD 4, PSA 185.84, QED 0.2
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-LBAQZLPGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-RTWAWAEBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): CCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: OAQVACIWUZCUCP-PKTZIBPZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.04, ALogP 1.19, HBA 7, HBD 3, PSA 140.7, QED 0.21
Compound (SMILES): CCCCCCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: PSTVIFICYNSMMG-SXOMAYOGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 588.15, ALogP 2.75, HBA 7, HBD 3, PSA 140.7, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)OC1CCCCC1
InChIKey: FHVWKHLVLPLXNR-SXOMAYOGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 586.13, ALogP 2.51, HBA 7, HBD 3, PSA 140.7, QED 0.2
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)O
InChIKey: JCHJGPGQBMUBTD-RTWAWAEBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.99, ALogP 0.71, HBA 6, HBD 4, PSA 151.7, QED 0.26
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: UERHFNVGKAURME-PKTZIBPZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.04, ALogP 1.96, HBA 7, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)NCC(=O)O
InChIKey: NYKOPIYZICLSFY-RTWAWAEBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.99, ALogP 1.48, HBA 6, HBD 4, PSA 137.65, QED 0.38
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: FVYGXQLKUXZGOL-RPWUZVMVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.05, ALogP 2.27, HBA 7, HBD 4, PSA 133.99, QED 0.31
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)NCC(=O)O
InChIKey: ZPSJUJRQJVQURK-YADHBBJMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503, ALogP 1.79, HBA 6, HBD 5, PSA 144.99, QED 0.31
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: IBIBFYMDRZDJKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIKey: FFAVTICKABAMSV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-SNVBAGLBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): c1coc(CNc2ncnc3[nH]cnc23)c1
InChIKey: QANMHLXAZMSUEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.22, ALogP 1.56, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3[nH]cnc23)cc1
InChIKey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 1.97, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-ZRZAMGCNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: ACYCBNFGNBHQEP-YHBQERECSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.7, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-OYRHEFFESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1C1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIKey: NHRXMVNDSUMAIN-MEMLXQNLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.63, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccc4OC4CC4)CC3)CC2)cc1OC
InChIKey: JFRXSPVSGNWHOD-SZPZYZBQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.69, ALogP 4.71, HBA 6, HBD 1, PSA 77.1, QED 0.52