lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in Flp-In TREx293 cells by calcium assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of human TEC
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES1
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: DVKFWILUMWKLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.85, ALogP 5.94, HBA 3, HBD 1, PSA 29.85, QED 0.47
Compound (SMILES): Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: CWMYZCXMLWSOJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.31, ALogP 6.46, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: SWUBMYGOFVKITP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.76, ALogP 6.57, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: JFCSTFWUQJKVQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.89, ALogP 6.11, HBA 3, HBD 1, PSA 29.85, QED 0.46
Compound (SMILES): Fc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: PQCMVNMJGMKPBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 422.3, ALogP 6.05, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: YQCVSJFLBRMUOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.76, ALogP 6.57, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): Brc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: IKVSHIKFYUQPHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.21, ALogP 6.68, HBA 3, HBD 1, PSA 29.85, QED 0.34
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: JSOCVQVZUGYMKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.34, ALogP 6.22, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)cc2)cc1
InChIKey: VDFWNWKMJXSMRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.43, ALogP 5.6, HBA 3, HBD 1, PSA 29.85, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIKey: VZBUOGIHPYSDDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.89, ALogP 6.11, HBA 3, HBD 1, PSA 29.85, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: JEYNJUMNOOUUDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 418.34, ALogP 6.22, HBA 3, HBD 1, PSA 29.85, QED 0.42
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: MHXDVYYNSCBZQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 353.47, ALogP 5.77, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(F)cc2)cc1
InChIKey: GOUBWDQQZZXKBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.43, ALogP 5.3, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIKey: YHEXAKAGVVNHRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.89, ALogP 5.81, HBA 4, HBD 1, PSA 39.08, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIKey: QZVVDOSLNRIFFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.34, ALogP 5.92, HBA 4, HBD 1, PSA 39.08, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(C)cc2)cc1
InChIKey: ZGSZMPDOCVMVPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.47, ALogP 5.47, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DMINKKLAOYLYLD-LALPHHSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 437.87, ALogP 3.08, HBA 4, HBD 1, PSA 104.26, QED 0.67
Compound (SMILES): C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-SRCQZFHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: DQLVLNIXRNYZNK-VMGRFDJRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.9, ALogP 3.47, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZLFSNVWAHBDKKJ-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.84, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZDXONHJLNLMWIQ-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.83, ALogP 2.15, HBA 6, HBD 1, PSA 119.39, QED 0.64
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWKQEZCNMWMGCE-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.86, ALogP 2.54, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YVWYXWXSFJZESO-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.87, ALogP 2.64, HBA 6, HBD 1, PSA 119.39, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MGFUFELJNJZPQJ-TYNCELHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 480.9, ALogP 3.1, HBA 6, HBD 1, PSA 119.39, QED 0.59
Compound (SMILES): N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2
InChIKey: HWKSOQYOCMMDHQ-ODIFPOPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 449.88, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase expressed in HEK293 cells coexpressing human APP by soluble beta-APP detection based ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YUDLYERAJUOPAX-CKEIUWERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.93, ALogP 3.86, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): CC(C)[Si](O[C@H](C)C[C@@H](O)C(F)(F)C(=O)c1ccc2c(c1)OCO2)(C(C)C)C(C)C
InChIKey: SRDKTVQFVYGSMJ-OXQOHEQNSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.59
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)F
InChIKey: RZRWSSUSHJBYKU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.19, ALogP 3.29, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: SGTRIUAWIMXEQS-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 5, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(=O)c1ccc(C(O)CC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AGVJWBPGCIBHSN-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.44, ALogP 4.1, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COc1ccc(C(O)C(F)(F)C(=O)c2ccc3ccccc3c2)cc1
InChIKey: KLEHMYNPHDRQQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.34, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NQUISCMFBDIEAT-RUDMXATFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.34, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: RDQJTUFGMYWNCJ-DSXPNFDZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.15, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(O)C1CCCCC1
InChIKey: ONGPFBMCUXDJSU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.36, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc(Cl)cc1
InChIKey: USKLLJIFVWARJI-SNAWJCMRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.72, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)/C=C/CCCC
InChIKey: FKGFOFXDSNOJEH-CUEVNBJKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.31, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)C(C)(C)C
InChIKey: MJKTVZAPVZOHSG-BSWSSELBSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.27, ALogP 2.73, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1OC
InChIKey: WBJNKIGKWHXRGD-DHZHZOJOSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.42, ALogP 2.38, HBA 6, HBD 1, PSA 76.07, QED 0.62
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: VPOGUPFTDTXHJI-JWGURIENSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.37, ALogP 1.38, HBA 5, HBD 3, PSA 128.17, QED 0.4
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CCN2)c1
InChIKey: HXROCIGKAXRLTG-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: UCUPKBZOPSOXOE-QGZVFWFLSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibition of the intracellular calcium increase after 30 to 40 mins by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.58, ALogP 3.23, HBA 7, HBD 1, PSA 94.56, QED 0.61
Compound (SMILES): CCc1nnnn1-c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: CIFXASDFCMECMA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.49, ALogP 3.48, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(-c3ncccc3F)c2)nc1
InChIKey: PMEILICYJRXCEI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.46, ALogP 5.28, HBA 4, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1ccc(C(O)C(F)(F)C(=O)c2ccc3ccccc3c2)cc1
InChIKey: KLEHMYNPHDRQQT-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 342.34, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NQUISCMFBDIEAT-RUDMXATFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.34, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: RDQJTUFGMYWNCJ-DSXPNFDZSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.15, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(O)C1CCCCC1
InChIKey: ONGPFBMCUXDJSU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 318.36, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.35, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: VPOGUPFTDTXHJI-JWGURIENSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.37, ALogP 1.38, HBA 5, HBD 3, PSA 128.17, QED 0.4
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CCN2)c1
InChIKey: HXROCIGKAXRLTG-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65