lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2nc(C(F)(F)F)nc(C(F)(F)F)n2)cc1
InChIKey: OCQLRDXFVBUBEF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.24, ALogP 3.64, HBA 4, HBD 0, PSA 41.91, QED 0.79
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIKey: HEDCFQVDALVJJJ-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 = 20930 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.44, ALogP 4.42, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[N+]1(CC(=O)Nc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: AFEXNFIIGBMTBH-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 = 9.92 nM (pChEMBL 8)
Descriptors: MW 455.58, ALogP 3.81, HBA 2, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): C[N+]1(C[C@H]2O[C@@H]2c2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: FDJOVQRCCRYZCJ-URNYMRNVSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 454.59, ALogP 4.31, HBA 2, HBD 1, PSA 44.87, QED 0.45
Compound (SMILES): COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: DVAPEEIVFMOBQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.49, ALogP 4.45, HBA 6, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): N#CC[N+]1(CCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: ZVKKBJJVVACKPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.59, ALogP 4.15, HBA 3, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): COCC[N+]1(CCOc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: XEKBKFPFVCGCBX-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.64, ALogP 4.27, HBA 3, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CCOc1ccc(N2C(=O)c3ccccc3NC2c2ccc(N(C)C)cc2)cc1
InChIKey: JMDIDHKUZPYSAD-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 = 25130 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 4.92, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCN(CC)CCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21
InChIKey: OWCONRLOJMQZQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.58, ALogP 5.15, HBA 6, HBD 3, PSA 97.44, QED 0.3
Compound (SMILES): C[N+]1(CCOc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: NBVYRBDIADJELP-KZQYXEPFSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): C[N+]1(CCOc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: NBVYRBDIADJELP-ZGAORZAOSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C)c(C(C)=O)c4C)sc3c2)cc1
InChIKey: XJQMMHCQUJOAQW-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 532.73, ALogP 8.15, HBA 6, HBD 1, PSA 68.29, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)C(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: MNNQUOGSPWMWDF-WRURNZQNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.5, ALogP -0.42, HBA 13, HBD 1, PSA 188.23, QED 0.36
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-BIGJLOMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: UFZMRGCCVPDARB-HCFBYUPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
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), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 482.58, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HWXGAXSEGKMXEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 6.26, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): CC(=O)Nc1nn(C)c2cccc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)c12
InChIKey: OHFKUABCVXNBNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.48, ALogP 5.15, HBA 4, HBD 3, PSA 88.05, QED 0.43
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 477.54, ALogP 3.73, HBA 3, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3c(N(C)C)nn4C)cc2)c1
InChIKey: ONOOIKUMYMBVRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 399.5, ALogP 5.26, HBA 4, HBD 2, PSA 62.19, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3cnn4C)cc2)c1
InChIKey: YDQKGDYQOOLJNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.43, ALogP 5.19, HBA 3, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1
InChIKey: FHBGWWMCNBBQMJ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.58, ALogP 4.76, HBA 1, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1
InChIKey: NDOBFHPAKSDNIC-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.5, ALogP 5.98, HBA 3, HBD 1, PSA 41.57, QED 0.59
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: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.56, ALogP 5.36, HBA 4, HBD 0, PSA 34.89, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc3c(c2)OCO3)cc1
InChIKey: LVTKKCGLRCIEDG-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.48, ALogP 5.48, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]ncc34)cc2)c1
InChIKey: PJSBFZAYJQMORO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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 HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.49, ALogP 3.19, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[N+]1(Cc2ccccc2)C2CCC1CC(N1CC(c3ccccc3)(c3ccccc3)NC1=O)C2
InChIKey: LTWQRFZUJAVEAS-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.62, ALogP 5.3, HBA 1, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1
InChIKey: AKVGQFWVWIASKQ-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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.44, ALogP 3.67, HBA 5, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): CCc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OCC(C)C)cc2)cc1
InChIKey: UYNYUNLNRHHFJK-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.52, ALogP 6.05, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): [N-]=[N+]=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: UZEFHQIOSJWWSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 198.21, ALogP 1.28, HBA 3, HBD 1, PSA 108.92, QED 0.44
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)O)ccc1O
InChIKey: LTJZINXKULUVGF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human HeLa cells after 12 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.49, ALogP 4.58, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): C[N+]1(C)C2CCC1CC(N1CC(c3ccccc3)(c3ccccc3)NC1=O)C2
InChIKey: ULSVQRMDLUIMAZ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
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: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 280 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): CCc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: VFHMVEMCNRRLPH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 6.6, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): C[N+]1(C)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: MJAZCYVGXMBABM-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): C[N+]1(Cc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: KVBKUXNXDGXGGR-SUHMBNCMSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 3158 nM (pChEMBL 5.5)
Descriptors: MW 412.56, ALogP 4.37, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[N+](C)(CCN1CC(c2ccccc2)(c2ccccc2)NC1=O)Cc1ccccc1
InChIKey: POYPWMLCUXGEFJ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.55, ALogP 4.23, HBA 1, HBD 1, PSA 32.34, QED 0.59
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 584.56, ALogP -0.49, HBA 15, HBD 1, PSA 214.53, QED 0.28
Compound (SMILES): CCC(C)c1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: QLELPLDLYZLCSX-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 390.91, ALogP 6.62, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): C[N+](C)(C)CCN1CC(c2ccccc2)(c2ccccc2)NC1=O
InChIKey: QDZCUVUMJGPNOP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.45, ALogP 2.66, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(C(C)C)cc2)cc1
InChIKey: DAVMPNDGZVXWPX-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.55, ALogP 7.09, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): C[N+](C)(C)CCCN1CC(c2ccccc2)(c2ccccc2)NC1=O
InChIKey: CKBYLKDVYYBZOR-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.48, ALogP 3.05, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C[N+]1(CCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1.[Br-]
InChIKey: JULMDUPZBRMFGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.58, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCOC(=O)C(=NNc1c(Cl)cc(Cl)cc1Cl)C(=O)OCC
InChIKey: KINMIXKDAYOZSB-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 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 367.62, ALogP 3.54, HBA 6, HBD 1, PSA 76.99, QED 0.36
Compound (SMILES): C[N+]1(CCOCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
InChIKey: SNNSMXBTHSLXDC-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 456.61, ALogP 4.64, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1
InChIKey: XNAKUXDXBISHQG-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.77, ALogP 2.33, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): C#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIKey: ISZIRXMFUSQQOS-NDXORKPFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.39, ALogP 3.04, HBA 4, HBD 0, PSA 81.72, QED 0.64
Compound (SMILES): O=C1NC(c2cccs2)(c2cccs2)CN1C1CCN(Cc2cccc(F)c2)CC1
InChIKey: PZNWDUWKLZHRGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 441.6, ALogP 4.88, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(O)CCc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
InChIKey: PKQSISYCYNVSDW-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.23, ALogP 6.74, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIKey: AHVHHKDNTFMYLW-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): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCc2ccccc2)CC1
InChIKey: OBYYCKOMCLLSSD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human adipose tissue PPAR gamma 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): O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c(Cl)c1
InChIKey: ONOWLZHMISYVLA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.65, ALogP 7, HBA 2, HBD 1, PSA 46.53, QED 0.35
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 expressed in baculovirus-infected insect cell system
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 1132 nM (pChEMBL 5.949999809265137)
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 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 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 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 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 417.58, ALogP 4.68, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2c[nH]cn2)CC1
InChIKey: RRHMCEJLGKCOGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 401.51, ALogP 3.34, HBA 3, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: USSNTKNKIDZPTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 445.99, ALogP 5.27, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: GSDMGLIRMIERDF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.41, ALogP -2.77, HBA 11, HBD 5, PSA 190.25, QED 0.33
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIKey: UHYXERRLBRDGAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2185 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.53, ALogP 4.15, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: QRIOHHDYJDFPEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
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 expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.53, ALogP 5.05, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COc1ccccc1CN1CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1
InChIKey: FICJSUGPVTUXMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.58, ALogP 4.63, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1
InChIKey: UUGHVUGONUOFJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.58, ALogP 5.33, HBA 2, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCCN(Cc2ccccc2)C1
InChIKey: VBMVFCIJGFHCCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.55, ALogP 4.62, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)cc1
InChIKey: JHSZRBVWJTVOGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.56, ALogP 4.2, HBA 3, HBD 2, PSA 61.6, QED 0.6
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(N(C)C)cc2)CC1
InChIKey: OYTSKFZAPDDTCP-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.67, ALogP 4.44, HBA 6, HBD 1, PSA 56.25, QED 0.39
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XTFLNWJPCXKOPL-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.52, ALogP 4.23, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: WXXBJLZSTINTDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 495.55, ALogP 5.52, HBA 3, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): N#Cc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1
InChIKey: QEVOAVBRSZFZGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.56, ALogP 4.49, HBA 3, HBD 1, PSA 59.37, QED 0.64
Compound (SMILES): O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: DLFIQCGXPLUMEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 447.53, ALogP 4.9, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)CN(C3CCN(Cc4ccccc4)CC3)C(=O)N2)cc1
InChIKey: SDTXFAOVLONHRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.6, ALogP 4.64, HBA 4, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: IYSLFQOZFGCFSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.55, ALogP 5.64, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIKey: IIQIBRLYHGPETH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 4.32 nM (pChEMBL 8.369999885559082)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHO K1 cells
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 431.62, ALogP 5.46, HBA 2, HBD 1, PSA 35.58, QED 0.68