lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: JMWPOZKRNXCSCZ-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.44, ALogP 3.76, HBA 4, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: REFWNDCLNNSVJA-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.44, QED 0.65
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@H](NC(=O)C(F)F)C1)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: VAACVJPHWQLZDB-CABCVRRESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 413.42, ALogP 4.01, HBA 4, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): COCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: BOPUZXPMNOAYAM-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.47, ALogP 3.39, HBA 5, HBD 1, PSA 84.67, QED 0.68
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: QMMKTTMNMBWFNU-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.49, ALogP 3.95, HBA 4, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: CANYKTYLSGWIPY-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.49, ALogP 3.9, HBA 4, HBD 1, PSA 78.68, QED 0.71
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-DLBZAZTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Human FAS enzyme assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-WDKOGISPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-JXLUEJIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@H]1C
InChIKey: MRCAQWKACIKITP-PVNHUGKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1Cl)N1CC(CC)C=N1
InChIKey: MVMXJZAAQMLRNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NCc2ccccc2)C1
InChIKey: BIHUZGIRKQUXBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 404.92, ALogP 3.5, HBA 3, HBD 1, PSA 74.13, QED 0.61
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)Nc2ccccc2)C1
InChIKey: QEGIPVVTDFUDRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.82, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NC(C)C)C1
InChIKey: KKZYPSDWUOTJCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.88, ALogP 2.71, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1)N1CC(CC)C=N1
InChIKey: VNEUIKGLJZGLRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.41, ALogP 1.67, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: MKGZFKFZQDUADL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
InChIKey: ILAOCYKAWDFLKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 356.88, ALogP 2.71, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)NC)C1
InChIKey: SNHKXOAXJXJUQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 328.83, ALogP 1.93, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCC1C=NN(/C(N)=N/S(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: OGKGWMDDDUMDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.8, ALogP 1.67, HBA 3, HBD 1, PSA 88.12, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)C=N1
InChIKey: XVCSVTHTIKCPCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.83, ALogP 1.93, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CCC=N1
InChIKey: FAHHQHKCTQQKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.8, ALogP 1.69, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CCC(C)=N1
InChIKey: PVXMBXSXTYCKQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 231.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.83, ALogP 2.08, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCC1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)N(C)C)C1
InChIKey: DBUZGONQGQCYAT-SAPNQHFASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.85, ALogP 2.27, HBA 3, HBD 0, PSA 65.34, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1
InChIKey: WKVAITJZJBYHQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1
InChIKey: WKVAITJZJBYHQA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccccc1
InChIKey: WKVAITJZJBYHQA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.43, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccncc1
InChIKey: XOQFDDKNZFBJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 321.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 391.88, ALogP 2.82, HBA 4, HBD 1, PSA 87.02, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccco1
InChIKey: IHFGIQPNVHHNGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.86, ALogP 3.02, HBA 4, HBD 1, PSA 87.27, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(F)cc1
InChIKey: OCYWTBZQMATNNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 138.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 408.89, ALogP 3.57, HBA 3, HBD 1, PSA 74.13, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(CC)C=N1
InChIKey: RMRMGNRTOXJZLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(F)c1)N1CC(CC)C=N1
InChIKey: NYRNJCUCECMHEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.4, ALogP 1.81, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1
InChIKey: MUXQJHWPMFQURI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 376.4, ALogP 2.69, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(C)c1)N1CC(CC)C=N1
InChIKey: DXYCXZTUUILQEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 322.43, ALogP 1.98, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1C(=O)N(CC(N)=O)Cc2ccccc2[C@@H]1C
InChIKey: MRCAQWKACIKITP-FYSHCQJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 509.61, ALogP 0.5, HBA 6, HBD 5, PSA 167.85, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-DCMIEBIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@]1(C)Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: DYHQYCYDCNSBOK-LGKCOBPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 509.61, ALogP 0.33, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-XGRCMKMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: NTLGBVODVYUHJV-URZJWIJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile-deltorphin-2 from rat brain delta-type opioid receptor by liquid scintillation counting
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.58, ALogP -0.06, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O
InChIKey: HUVJHCQIPGJLPU-WRSJQDBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta-type opioid receptor
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 814.9, ALogP -1.78, HBA 11, HBD 9, PSA 286.82, QED 0.08
Compound (SMILES): C[C@H](C(=O)NC1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2CC(N)C1=O
InChIKey: ACFTTXWQZSBVGL-OZJRSANCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at guinea pig ileum Mu-type opioid receptor
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): c1ccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: ZRTBNZDRQWDDGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 320.44, ALogP 3.79, HBA 3, HBD 0, PSA 19.62, QED 0.71
Compound (SMILES): COc1ccccc1CCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: QLZUEQSDNKXKCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: MHCJXKAQTROZGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): COc1ccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: CSMHLFJVMMGFBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 350.46, ALogP 3.8, HBA 4, HBD 0, PSA 28.85, QED 0.68
Compound (SMILES): c1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MKKXAOFXDHLBSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 334.46, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): COc1ccccc1CCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZDMSIBPMTYWVFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1cccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: UKEJTUFMACRNBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): COc1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: MCDYBOWODFHEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.49, ALogP 4.19, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YNDXOTSFHNIDSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 348.49, ALogP 4.57, HBA 3, HBD 0, PSA 19.62, QED 0.58
Compound (SMILES): COc1ccccc1CCCCN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ILDMARCQRHEBPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: OPXZUCQAQHHXSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: AZKKMMRAFWUBCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate after 2.5 hrs by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.52, ALogP 4.58, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): O=c1[nH]cnc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: VCVPLZYCGTZQPH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.39, ALogP 3.45, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-CALCHBBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): O=C1c2cccc(Cl)c2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DWRQUFAXBKEFJN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.38, ALogP 5.55, HBA 5, HBD 1, PSA 92.91, QED 0.32
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIKey: WAYOWHQFYFTAPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.47, ALogP 3, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1CC(CC)C=N1
InChIKey: QGNIIKFYMGOEGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.43, ALogP 1.68, HBA 4, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CC(CC)C=N1
InChIKey: SVKWDYTWRDJBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CC(CC)C=N1
InChIKey: MIENTKMPXVXICZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(Cl)ccc1Cl)N1CC(CC)C=N1
InChIKey: KOMSIQVYOUYWHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 119.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(Cl)cccc1Cl)N1CC(CC)C=N1
InChIKey: QLNODLONJMSPQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 196.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.3, ALogP 2.98, HBA 3, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1
InChIKey: UHCOWMHLMCHVAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.84, ALogP 2.46, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc2ccccc12)N1CC(CC)C=N1
InChIKey: UTCBGRDLKHYAOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.47, ALogP 2.82, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2ccccc2c1)N1CC(CC)C=N1
InChIKey: JKCWQGWSAYSUDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 358.47, ALogP 2.82, HBA 3, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1
InChIKey: CNUPCQMDXYIUDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 396.97, ALogP 4.18, HBA 4, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(Cl)nc2sccn12)N1CC(CC)C=N1
InChIKey: XUEOUVHAJCNAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 388.91, ALogP 2.03, HBA 6, HBD 1, PSA 91.43, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(Cl)s1)N1CC(CC)C=N1
InChIKey: SBCKDJZRMMRMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 348.88, ALogP 2.38, HBA 4, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1c(C)nn(C)c1Cl)N1CC(CC)C=N1
InChIKey: PIKAGIJXGHWVPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 510.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.87, ALogP 1.36, HBA 5, HBD 1, PSA 91.95, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1
InChIKey: RQYRFYXSSOVCAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.85, ALogP 2.32, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1
InChIKey: CZAYHMNNMGGUNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.91, ALogP 3.1, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: AJIIMRANVHWEGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 368.89, ALogP 2.86, HBA 3, HBD 1, PSA 74.13, QED 0.66
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2
InChIKey: ARVCFMJELQIOOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.92, ALogP 3.25, HBA 3, HBD 1, PSA 74.13, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2
InChIKey: XAOXBIDATUXSAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.89, ALogP 2.09, HBA 4, HBD 1, PSA 83.36, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CF)(CF)C=N1
InChIKey: NRMNZIVUGMFQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.83, ALogP 2.22, HBA 3, HBD 1, PSA 74.13, QED 0.63
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1
InChIKey: PIVYIINKJGNZJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 308.41, ALogP 1.67, HBA 3, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccccc1
InChIKey: GVHZQIIMGRLFMX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 256.33, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Nc1nccc(-c2ccccc2)n1
InChIKey: DMEGQEWPMXDRMO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 171.2, ALogP 1.73, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CCC(C)(C)[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HBENZIXOGRCSQN-JLXZXSBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RIMTXZIUOVDSSA-JLXZXSBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJLNONMXNYAOTE-MMLCPGSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 543.75, ALogP 5.74, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccc(C(C)(C)C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NBPPCOOERKVTBL-PNIVXHRMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.75, ALogP 5.82, HBA 5, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Br)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: SXWDQIUYZZCDCQ-LDFHUFRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6.79 nM (pChEMBL 8.170000076293945)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Cl)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ARMVYVANYSKLSH-LDFHUFRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 502.1, ALogP 5.07, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4cc(Br)c(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QEUMZRGQWVOUCP-FPHSBRQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human DOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): NCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: SSPSTNTXKUWFJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 2.27, HBA 6, HBD 2, PSA 98.49, QED 0.72
Compound (SMILES): NCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DJLYTRGAMWVKBZ-IJHRGXPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 124.51, QED 0.36
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OUATTZIRQSVXDL-DAFXYXGESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.54, ALogP 2.5, HBA 7, HBD 3, PSA 135.79, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OWKCGOUEJMBBRA-NNBQYGFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.61, ALogP 1.9, HBA 7, HBD 5, PSA 160.39, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DNICZPICBHCWNG-FALYVICWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 633.8, ALogP 0.65, HBA 9, HBD 9, PSA 251.39, QED 0.05
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
InChIKey: FANDWSFYLCHFFT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 337.42, ALogP 2.66, HBA 6, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): Cl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: FOCZQHBXIUOIJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): O=c1[nH]ccc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: SLKPAKPHVBWASJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.41, ALogP 4.05, HBA 5, HBD 1, PSA 58.22, QED 0.73
Compound (SMILES): Cc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1
InChIKey: VHAKYDKKFHVGOY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 410.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): O=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIKey: HFQAKFBCTZKMKE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.42, ALogP 2.94, HBA 7, HBD 2, PSA 91.34, QED 0.67
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nc3ncccc3s2)CC1
InChIKey: WJJKHUYDDQZWEH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.41, ALogP 4.76, HBA 5, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): Cc1ncc2sc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2n1
InChIKey: XGPFKIMMYZLFJE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.42, ALogP 4.46, HBA 6, HBD 0, PSA 51.14, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]c(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc12
InChIKey: CJZNKOIMXMXMTI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 378.36, ALogP 3, HBA 6, HBD 2, PSA 92.95, QED 0.73
Compound (SMILES): O=c1[nH]c(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nc2[nH]cnc12
InChIKey: WIASLCVAGCLOBE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.34, ALogP 2.71, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): Oc1nc2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2[nH]1
InChIKey: ADDGEJWTQLPRHJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 379.34, ALogP 3.13, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: HQZYPXRPDCWUAU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 10639 nM (pChEMBL 4.96999979019165)
Descriptors: MW 407.31, ALogP 5.25, HBA 4, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc3nc[nH]c3n2)CC1
InChIKey: YHSOKGLZUGZMOD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.34, ALogP 3.42, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): Fc1ccc(Br)c(OC2CCN(c3ncc4nc[nH]c4n3)CC2)c1
InChIKey: OWXPVKGFHSCKKN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.23, ALogP 3.3, HBA 5, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Nc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: WIJFXDQOPDGGOQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.3, ALogP 3.62, HBA 7, HBD 1, PSA 77.16, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: XWZRSIFXJKXRGO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.34, ALogP 3.42, HBA 5, HBD 1, PSA 66.93, QED 0.77