lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: QTWQZQOULZVQSB-UOQVMRJOSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Activity at muscarinic M3 receptor in Albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.56, ALogP 4.7, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): C[N+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: BDWGATIFULLOLF-NHYGQJMQSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.55, ALogP 4.34, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): C[N+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: XONNUPKRLWJHEZ-HSGLFRJESA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 494.54, ALogP 4.47, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): C[N+]1(CC(=O)c2ccsc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: RCWPNVPTHVJCPA-WNEYBHKTSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.58, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): C[N+]1(CC(=O)c2cccnc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: WGSZVRHYQKWPAG-HVQYUPJGSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.54, ALogP 3.73, HBA 3, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): C[N+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIKey: JMSDQUDVBLZSMZ-PXWGLLCJSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.54, ALogP 3.73, HBA 3, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): C=CCn1c(SCCCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: BTGDGDJMJBASNW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.56, ALogP 5.36, HBA 4, HBD 0, PSA 34.89, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.18, HBA 2, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): C[N+]1(C)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1
InChIKey: ZFBFLFSZJZOBBU-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.49, ALogP 3.19, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZEFHQIOSJWWSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B by CO2 hydration assay
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 198.21, ALogP 1.28, HBA 3, HBD 1, PSA 108.92, QED 0.44
Compound (SMILES): C[N+]1(C)C2CCC1CC(N1CC(c3ccccc3)(c3ccccc3)NC1=O)C2
InChIKey: ULSVQRMDLUIMAZ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.52, ALogP 3.73, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: KVBKUXNXDGXGGR-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.56, ALogP 4.37, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c1C
InChIKey: KQZXMMKTMYHYCC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.73, ALogP 8.27, HBA 5, HBD 1, PSA 59.06, QED 0.21
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)NC1c1cccs1
InChIKey: PUMCLQFZOLPQOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): C[N+]1(C)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: MJAZCYVGXMBABM-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.46, ALogP 2.8, HBA 1, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[N+]1(Cc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: KVBKUXNXDGXGGR-GOWJNXQMSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.56, ALogP 4.37, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QGAJDSWCAJPCOD-XNBWIAOKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QGAJDSWCAJPCOD-BMXMUORJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): C[N+]1(CCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1.[Br-]
InChIKey: JULMDUPZBRMFGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.58, ALogP 4.42, HBA 1, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): C[N+]1(CCCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: MKNASJNZVVEVJG-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 440.61, ALogP 4.81, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): C[N+]1(CCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: NBVYRBDIADJELP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): C[N+]1(CCOCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: SNNSMXBTHSLXDC-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 456.61, ALogP 4.39, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): C[N+]1(CCCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: IWVCFEIBBOTGAN-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.61, ALogP 4.64, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): O=C1NC(c2cccs2)(c2cccs2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: PZNWDUWKLZHRGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 441.6, ALogP 4.88, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: AHVHHKDNTFMYLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.2, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCc2ccccc2)CC1
InChIKey: OBYYCKOMCLLSSD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.58, ALogP 4.66, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCCc2ccccc2)CC1
InChIKey: QGNPVKPZJQODAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.6, ALogP 5.05, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIKey: XTKJJTSBXITZND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human liver PPAR alpha expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.2, ALogP 6.35, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BTUXXYVZPCZOEG-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by Lineweaver-Burke plot
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.43, ALogP 4.9, HBA 2, HBD 0, PSA 22.34, QED 0.49
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCOc2ccccc2)CC1
InChIKey: YHMNXSIUGYBUAW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.58, ALogP 4.5, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccnc2)CC1
InChIKey: PGOGWBOUZHXTME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.54, ALogP 4.02, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
InChIKey: NQIYGYDPRBEUAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 568.71, ALogP 7.55, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: KIIKIXRVFFFNJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.3, ALogP 7.21, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccs2)CC1
InChIKey: BMGQVKZMTZBKLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.58, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: GSDMGLIRMIERDF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.99, ALogP 5.27, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: QAZLXIBIOAGZNF-UXXRCYHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.41, ALogP -2.77, HBA 11, HBD 5, PSA 190.25, QED 0.33
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: QRIOHHDYJDFPEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.55, ALogP 4.62, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WOYPOZFCHPWOPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.99, ALogP 5.27, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: QAZLXIBIOAGZNF-GZBLMMOJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.41, ALogP -2.77, HBA 11, HBD 5, PSA 190.25, QED 0.33
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C
InChIKey: DXOBZGMBGHYACS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CN1C(=O)N(C2CCN(Cc3ccccc3)CC2)CC1(c1ccccc1)c1ccccc1
InChIKey: PEVGVLCERDITEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.58, ALogP 4.96, HBA 2, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: POWPGJYSOCFEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.53, ALogP 5.05, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1
InChIKey: UUGHVUGONUOFJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.58, ALogP 4.63, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: UJXRTXMHXLXLOL-HABKJSAYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 386.39, ALogP -2.13, HBA 10, HBD 4, PSA 170.02, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: LRXFNZWLYRPLKR-AAVRWANBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant isozyme CA2 by CO2 hydration method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 386.39, ALogP -2.13, HBA 10, HBD 4, PSA 170.02, QED 0.43
Compound (SMILES): O=C1N(C2CCN(Cc3ccccc3)CC2)CC(c2ccccc2)N1Cc1ccccc1
InChIKey: HEOLOYBLVYPIDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.58, ALogP 5.33, HBA 2, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): COc1ccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)cc1
InChIKey: JHSZRBVWJTVOGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 441.58, ALogP 4.63, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(O)c2)CC1
InChIKey: OWTHNZCKZNYDHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.55, ALogP 4.33, HBA 3, HBD 2, PSA 55.81, QED 0.64
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CC2CCC(C1)N2Cc1ccccc1
InChIKey: ZDNLCBVEWCZBLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.59, ALogP 5.15, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCCN(Cc2ccccc2)CC1
InChIKey: KVCMZPILKHYETB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.58, ALogP 5.01, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Cc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1
InChIKey: XZLJEIBXFOYRCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.58, ALogP 4.93, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): Nc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1
InChIKey: KSQLCEYEYYJZIW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.56, ALogP 4.2, HBA 3, HBD 2, PSA 61.6, QED 0.6
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XTFLNWJPCXKOPL-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.52, ALogP 4.23, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XTFLNWJPCXKOPL-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 2272 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.52, ALogP 4.23, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 254.27, ALogP -0.59, HBA 6, HBD 2, PSA 111.1, QED 0.76
Compound (SMILES): O=C1NC(c2ccccc2)(C2CCCCC2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: SVBGOQXKSXKHJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.6, ALogP 5.15, HBA 2, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: RVGJKIIDOBCNAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.54, ALogP 4.76, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: PPZQHODYVASSTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 481.97, ALogP 5.55, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C1NC(c2cccs2)(c2cccs2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: PAWBGCCWTWGZPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.61, ALogP 4.74, HBA 4, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C1NC(Cc2ccccc2)(Cc2ccccc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: VPDMCJAWFJFKGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.6, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: HWCBLDPYKRZMKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.52, ALogP 5.04, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CN1CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1
InChIKey: KFMHNFUCCFKKRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cccc(CN2CCC(N3CC(c4ccccc4)(C4CCCCC4)NC3=O)CC2)c1
InChIKey: MRELIADAHWJAPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.62, ALogP 5.46, HBA 2, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C1NC(c2ccccc2)(C2CCCCC2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZEUMKUUXZQOHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.04, ALogP 5.81, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1C
InChIKey: ORWIGVSPWXSHSJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.68, ALogP 7.29, HBA 5, HBD 1, PSA 59.06, QED 0.21
Compound (SMILES): Cc1cccc(CN2CCC(N3CC(c4cccs4)(c4cccs4)NC3=O)CC2)c1
InChIKey: ZAACSVRUEKCICF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHO K1 cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.63, ALogP 5.05, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: JWIAPHNMDBEPFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human placenta PPAR delta expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.23, ALogP 6.74, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12O
InChIKey: QXYDZMCSKWWXDZ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.85, ALogP -0.95, HBA 10, HBD 3, PSA 148.82, QED 0.24
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12O
InChIKey: UDHMWSSOLHESKJ-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.42, ALogP -0.88, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CC(C)(C)[C@@H]1CC2OC(=O)C34OC5OC(=O)[C@H](O)C51[C@@]23CC1OC(=O)[C@](C)(O)[C@@]14O
InChIKey: CXKDMDVEHLPRGY-SEYONYFISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP -1.23, HBA 10, HBD 3, PSA 148.82, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(=O)C(=O)OC6O[C@]4(C(=O)O5)[C@]21O
InChIKey: RHHKORAMUFJXGE-FHOKLSSGSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP -0.13, HBA 9, HBD 1, PSA 125.43, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: QXTXQZFLGPPLLX-GMBFODCASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.44, ALogP 0.23, HBA 10, HBD 1, PSA 134.66, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C21[C@@]53C[C@@H]1OC(=O)[C@H](C)[C@@H]14
InChIKey: IOAIEQUCGXRBBY-KRCNBCJPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.44, ALogP 1.12, HBA 9, HBD 0, PSA 114.43, QED 0.44
Compound (SMILES): COCO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: OBSYKXQVZZUSPC-RFISJDOASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.46, ALogP 0.49, HBA 10, HBD 1, PSA 126.82, QED 0.37
Compound (SMILES): CC1=C2C(=C[C@]34C5OC(=O)[C@@]23OC2OC(=O)[C@H](O)C24[C@H](C(C)(C)C)[C@H]5O)OC1=O
InChIKey: HCERBEGEWMAZKD-BBFKBFHISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.37, ALogP -0.3, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): COC(=O)[C@H](OC)C12C(OC)O[C@@]34C(=O)OC(C[C@H]1C(C)(C)C)[C@]23C[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UNZQPJVKRCVMPC-KJCNSVPDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.5, ALogP 0.58, HBA 10, HBD 1, PSA 126.82, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@]34C5OC(=O)[C@]3(OC(O)C4[C@H](C(C)(C)C)[C@H]5O)[C@]21O
InChIKey: VMOXHQCDLLMFQI-HUBDDZJVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.38, ALogP -0.67, HBA 8, HBD 3, PSA 122.52, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C3C(=O)O[C@]4(C(=O)O5)[C@]21O
InChIKey: LYDSQQARURFTGF-UXEAUNEESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 0.57, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-KVUCHLLUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): COC1C[C@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC(C)=O)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: JXHBYEFNSGZTCA-DJCMAJRASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP 0.45, HBA 10, HBD 0, PSA 123.66, QED 0.35
Compound (SMILES): COC1C[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5OC)O[C@@]3(C(=O)O1)C(=O)O4
InChIKey: NNTPCQLOJCHHSL-LCBLUAISSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.39, ALogP 0.54, HBA 9, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): COC(=O)/C(C)=C1\CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: JBHZPBJGJUJNJO-JIMLYZQTSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.43, ALogP 1.25, HBA 8, HBD 1, PSA 108.36, QED 0.39
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@@]23C4C[C@@H](C(C)(C)C)C25C(OC(=O)[C@@H]5O)O[C@]13C(=O)O4
InChIKey: PPRRZVBZCBFMIH-WBFVRCBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 1.18, HBA 8, HBD 1, PSA 108.36, QED 0.54
Compound (SMILES): C[C@@H]1CO[C@@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: ODJBPMBBULFPKZ-UXMMBOEGSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 0.13, HBA 8, HBD 2, PSA 111.52, QED 0.56
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O
InChIKey: QOGPABQRGRYRDW-BWWSXPGSSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 0.61, HBA 7, HBD 2, PSA 94.45, QED 0.59
Compound (SMILES): C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC[C@@H]6O)O[C@]4(CO5)[C@@]12O
InChIKey: QCNOIYKETTUWMH-UTIXZKKXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP 1.08, HBA 6, HBD 2, PSA 77.38, QED 0.67
Compound (SMILES): CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: GOCUAJYOYBLQRH-UHFFFAOYSA-N
Target: ACCase (SINGLE PROTEIN), Alopecurus japonicus
UniProt: H9BT73
Assay: Inhibition of Acetyl-CoA carboxylase (ACCase) in haloxyfop-R-methyl-sensitive Alopecurus japonicus (Japanese foxtail) biotype Js-S shoot extracts
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 361.7, ALogP 4.4, HBA 4, HBD 1, PSA 68.65, QED 0.85
Compound (SMILES): CN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: IFVRBXXBLQUPAA-FIICPOHPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.44, ALogP -2.17, HBA 11, HBD 4, PSA 160.85, QED 0.25
Compound (SMILES): CCN[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: UIERCQIWSNGSNJ-YQANKYRXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.47, ALogP -1.78, HBA 11, HBD 4, PSA 160.85, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5OC(=O)Cc3ccccc3)[C@@]12O
InChIKey: IYWGNBBAQNQGIC-SJSYKCSFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.54, ALogP -0.61, HBA 12, HBD 3, PSA 175.12, QED 0.32
Compound (SMILES): CC(=O)CC(=O)CCC(=O)O
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 158.15, ALogP 0.4, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O
InChIKey: AMOGMTLMADGEOQ-CISXDJMXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1C2OC(=O)[C@]34OC5OC(=O)[C@H](O)C5([C@@H]1C(C)(C)C)[C@@]23[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: PTVXMWRAVPFHBG-GHGHSPCJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.44, ALogP -1.83, HBA 12, HBD 3, PSA 175.12, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@@]12O
InChIKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)C5=O)[C@@]12O
InChIKey: YCCPUDAHBUCZQW-LFYLNOAHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.39, ALogP -2.19, HBA 11, HBD 3, PSA 165.89, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5OC(=O)[C@@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5OS(=O)(=O)C(F)(F)F)[C@@]12O
InChIKey: SGRKMMKNGLCBFP-FOIUPXKISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP -1.52, HBA 13, HBD 3, PSA 192.19, QED 0.15
Compound (SMILES): O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: NUFNQYOELLVIPL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO expressed in Escherichia coli BL21(DE3) by continuous fluorometric method
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.66, ALogP 4.76, HBA 4, HBD 1, PSA 89.67, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34O[C@@H]5OC(=O)[C@H](O)[C@@]56[C@H](C(C)(C)C)[C@H](O)C(OC3=O)[C@]64[C@]21O
InChIKey: HXSVRRZOLBFCIQ-YKWLXHBJSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
InChIKey: XJBJGLNUNFWUIO-RWHKAFOFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.41, ALogP -0.35, HBA 10, HBD 1, PSA 126.82, QED 0.4
Compound (SMILES): CC1=C2[C@H](C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]24OC5=O)OC1=O
InChIKey: KQXWWKYPPREDFP-VETRYGRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.39, ALogP 0.81, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
InChIKey: RYOIKJMKJWXJLR-XWGAEZTCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.43, ALogP -1.54, HBA 11, HBD 3, PSA 158.05, QED 0.31
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5C(=O)O[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12O
InChIKey: JZIFCIVXVBTBHC-AAMQQLDBSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.39, ALogP -1.22, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): O=C1C(=O)N(CNc2ccc3ccccc3c2)c2ccccc21
InChIKey: RGIFBNSLZLAVPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.44, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Cl)cc2)c2ccccc21
InChIKey: WHPTVTWMXGFSRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.72, ALogP 2.94, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1C(=O)N(CNc2ccccc2Br)c2ccccc21
InChIKey: YTOQIXBNOAUXJW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): O=C1C(=O)N(CNc2ccc(Br)cc2)c2ccccc21
InChIKey: ZAQVKSRGAWOLLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(O)cc1
InChIKey: AKBZVUUQHVAIOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.56, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1
InChIKey: UTYQTGGBFCQOTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCc1cccc2c1C(=O)C(=O)N2
InChIKey: CKFAWBMSCAGKKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.38, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Cl)c2C1=O
InChIKey: HSYFISNDMZKGRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.83, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIKey: RUGKDKWVOXRCGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.12, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.62