lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(Cl)c3)cc(-c3ccccc3)n2)CC1
InChIKey: UZUQAWSDLBDPHQ-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2762 nM (pChEMBL 5.559999942779541)
Descriptors: MW 449.99, ALogP 5.11, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): COc1cccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1
InChIKey: WGCANQUIZQVHQR-XGAFWQRZSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 5645 nM (pChEMBL 5.25)
Descriptors: MW 445.57, ALogP 4.47, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc([N+](=O)[O-])c3)cc(-c3ccccc3)n2)CC1
InChIKey: HHSZSCUMRNHHCV-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.54, ALogP 4.37, HBA 7, HBD 3, PSA 136.07, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)CC1
InChIKey: KCDFRJJQNQHNKQ-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.62, ALogP 3.11, HBA 7, HBD 4, PSA 153.09, QED 0.36
Compound (SMILES): Cc1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: YECPKHNIRQRHRN-AQYVVDRMSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.57, ALogP 4.77, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(F)cc3)cc(-c3ccccc3)n2)CC1
InChIKey: LKHKBJHWEMTQCY-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(Cl)cc3)cc(-c3ccccc3)n2)CC1
InChIKey: WUDRTKZOZFBFDG-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.99, ALogP 5.11, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: UGQLEUKFMZQFNB-XGAFWQRZSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.57, ALogP 4.47, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)n2)CC1
InChIKey: KSWOFYKVMNBIIP-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 5165 nM (pChEMBL 5.289999961853027)
Descriptors: MW 494.62, ALogP 3.11, HBA 7, HBD 4, PSA 153.09, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: QEKHCYSZJUULPI-XGAFWQRZSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 3.86, HBA 7, HBD 3, PSA 127.07, QED 0.41
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3F)n2)CC1
InChIKey: VLNGECBZQIDCNU-WGSAOQKQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): CC(=O)c1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1
InChIKey: LMCROPORCNMTHB-MEMLXQNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.58, ALogP 4.66, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccc(O)c3)n2)CC1
InChIKey: FAVXQEOKHLZTFY-WGSAOQKQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.54, ALogP 4.16, HBA 6, HBD 4, PSA 113.16, QED 0.43
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccc(CO)c3)n2)CC1
InChIKey: BRBBUWYTXQTHRL-XUTJKUGGSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.57, ALogP 3.95, HBA 6, HBD 4, PSA 113.16, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1
InChIKey: WVPMNPDPFFEKLL-MXVIHJGJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.57, ALogP 4.47, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1
InChIKey: CEUBTGKKLCQDJX-MEMLXQNLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.57, ALogP 4.77, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: SVKOTQBGQDTZSF-WGSAOQKQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.54, ALogP 5.48, HBA 5, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: QYDMQKBOHABCOZ-AQYVVDRMSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.59, ALogP 4.42, HBA 6, HBD 4, PSA 122.03, QED 0.37
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(CO)cc3)n2)CC1
InChIKey: IAHVLWVJZMFEPN-XYWHTSSQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.57, ALogP 3.95, HBA 6, HBD 4, PSA 113.16, QED 0.4
Compound (SMILES): CC(=O)c1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: BFVMBMDJRSTKDS-JKIUYZKVSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.58, ALogP 4.66, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: LMOJLEGLMXTJIM-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.99, ALogP 5.11, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIKey: JKNFJEMNBKQZBW-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.54, ALogP 5.48, HBA 5, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): CCOc1ccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1
InChIKey: MJAIJUWZMLMFNR-AQYVVDRMSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 459.59, ALogP 4.86, HBA 6, HBD 3, PSA 102.16, QED 0.4
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(F)cc3)n2)CC1
InChIKey: ICCNTNSKSPYECP-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.53, ALogP 4.6, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cc4ccccc4o3)n2)CC1
InChIKey: LMBRNCPCPMAUCV-MXVIHJGJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.56, ALogP 5.21, HBA 6, HBD 3, PSA 106.07, QED 0.34
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ncc4c3)n2)CC1
InChIKey: XBDONALUAKOWDJ-WGSAOQKQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.57, ALogP 4.34, HBA 6, HBD 4, PSA 121.61, QED 0.31
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3csc4ccccc34)n2)CC1
InChIKey: PUERLUHEKCOMSQ-MXVIHJGJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.63, ALogP 5.67, HBA 6, HBD 3, PSA 92.93, QED 0.31
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc4[nH]ccc4c3)n2)CC1
InChIKey: LJIJDHSXMUSZQW-MXVIHJGJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.58, ALogP 4.94, HBA 5, HBD 4, PSA 108.72, QED 0.3
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccnc3)n2)CC1
InChIKey: LANWCAAJISYMLG-WGSAOQKQSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 3.85, HBA 6, HBD 3, PSA 105.82, QED 0.51
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccsc3)n2)CC1
InChIKey: ZKMUWCXVSSHHPE-IYARVYRRSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.57, ALogP 4.52, HBA 6, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccoc3)n2)CC1
InChIKey: WYUNISRVGSTYKL-IYARVYRRSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.5, ALogP 4.05, HBA 6, HBD 3, PSA 106.07, QED 0.52
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)CC1
InChIKey: URDBLCLSFRUNRD-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.47, ALogP 3.46, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIKey: JOKKYVICDHZJSR-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.51, ALogP 3.24, HBA 6, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H](N5CCOCC5)CC4)c3c21
InChIKey: VZOLINZYKOLXAC-RBSFLKMASA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human A549 cells by mass spectrometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.55, ALogP 2.62, HBA 7, HBD 1, PSA 90.57, QED 0.81
Compound (SMILES): NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H](N5CCOCC5)CC4)c3c21
InChIKey: ZSMULWAVKYFPSS-FPCVCCKLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.57, ALogP 1.98, HBA 8, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sc4ccccc4c23)CC1
InChIKey: CTQOHWQVVRHQMR-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.47, ALogP 4.13, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): c1ccc2c(c1)sc1ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c12
InChIKey: HADKMORLDJRRSK-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.51, ALogP 3.9, HBA 6, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1
InChIKey: LDSJKMNCVRZHMR-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.49, ALogP 3.23, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): O=S(=O)(CCCN1CCC(c2ccccc2)CC1)NCCNc1cccc2ccccc12
InChIKey: IPWBECFAJPVZBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) assessed as reduction in S-butyrylthiocholine chloride hydrolysis after 15 mins by Ellman method
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.64, ALogP 4.44, HBA 4, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): O=S(=O)(CCCN1CCN(Cc2ccccc2)CC1)NCCNc1cccc2ccccc12
InChIKey: PPLHOCSIKGJWTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as reduction in acetylthiocholine iodide hydrolysis after 15 mins by Ellman method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.65, ALogP 3.38, HBA 5, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): Cl.O=S(=O)(CCCNCCNc1cccc2ccccc12)NCCNc1cccc2ccccc12
InChIKey: MYNCVRPODNJFKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) assessed as reduction in S-butyrylthiocholine chloride hydrolysis after 15 mins by Ellman method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 476.65, ALogP 4.42, HBA 5, HBD 4, PSA 82.26, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-WWPXKAJLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): Cc1cc(C)n(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: BYGMMEFZVPOQSO-JAYDILGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 707.96, ALogP 2.98, HBA 9, HBD 6, PSA 192.78, QED 0.13
Compound (SMILES): Cc1cc(C)n(C[C@@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: BYGMMEFZVPOQSO-QYCYNUJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 707.96, ALogP 2.98, HBA 9, HBD 6, PSA 192.78, QED 0.13
Compound (SMILES): CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: ZFEBFROZYQKAQP-LJXNYGQKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 721.99, ALogP 3.37, HBA 9, HBD 6, PSA 192.78, QED 0.12
Compound (SMILES): Cc1cc(C)n(C[C@@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C(C)C)n1
InChIKey: SBBJNNODUNSWAY-AFQTZOCMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 736.01, ALogP 3.61, HBA 9, HBD 6, PSA 192.78, QED 0.12
Compound (SMILES): Cc1cc(C)n(C[C@H](CC(C)C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: GWDHWJLBMIYKMZ-VCDNNQQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 147.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 750.04, ALogP 4, HBA 9, HBD 6, PSA 192.78, QED 0.11
Compound (SMILES): Cc1ccn(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: DKVHWAYOCMLPGZ-BSWWUHMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 693.93, ALogP 2.67, HBA 9, HBD 6, PSA 192.78, QED 0.13
Compound (SMILES): CSC[C@H](NC(=O)[C@@H](C)Cn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: CLBPZTAXADIGRW-WTOKIVCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 638.92, ALogP 2.81, HBA 8, HBD 5, PSA 154.45, QED 0.16
Compound (SMILES): Cc1cc(C)n(C[C@H](C)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: SNCOADVREGHDOV-WTOKIVCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 192.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 670.92, ALogP 1.5, HBA 9, HBD 5, PSA 188.59, QED 0.15
Compound (SMILES): Cc1nc(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)cs1
InChIKey: FIUSDDSADOIBSI-OZQKQSKASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 710.98, ALogP 3.47, HBA 9, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): CC[C@@H](Cc1csc(C)n1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: DIHRAVZMEKMVQC-WQDGKYIDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 725.01, ALogP 3.86, HBA 9, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): Cc1csc(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: GUFJTLQVFGVMAQ-WGRPDLKCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of memapsin 1 (unknown origin)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 710.98, ALogP 3.47, HBA 9, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): CC[C@@H](Cc1nc(C)cs1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: GSLKZZYLMSKRCG-PLOVNWCASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 725.01, ALogP 3.86, HBA 9, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): Cc1csc(C[C@@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C(C)C)n1
InChIKey: COBOJBMHVOSHTJ-UUQCCNARSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin)
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 739.04, ALogP 4.11, HBA 9, HBD 6, PSA 187.85, QED 0.12
Compound (SMILES): COc1ccccc1C(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: FTAHCTQETJGEKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)c1
InChIKey: AXWICKMMFGIVMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: LYGSUKXHAHMWBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 418.88, ALogP 4.16, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: GZEJUHBRIWZADF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.91, ALogP 4.55, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: DQDHGXLGIAYOFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.93, ALogP 4.94, HBA 3, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: JBRRXZLZNFIWHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.82, ALogP 4.57, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
InChIKey: NVRYIVCVBIQERR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 4.22, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O=C(c1ccc(F)nc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: UPCUBZAYKNYBDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 407.83, ALogP 3.69, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): O=C(c1ccnc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NKHFTYKTKASZGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.83, ALogP 3.69, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): O=C(c1ccnnc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: MVAJUPUHFWLNRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 390.83, ALogP 2.94, HBA 4, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): O=C(c1cc(F)nc(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: NHQAPRGVGUDTPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 425.82, ALogP 3.83, HBA 3, HBD 0, PSA 53.51, QED 0.59
Compound (SMILES): COc1ccccc1C12c3ccccc3C(=O)N1CCN2C(=O)c1ccc(F)c(F)c1
InChIKey: DRLZJOUBIYQHIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1cccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)c1
InChIKey: YTTFWNQKODXQJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: IEISAWHFMJQZJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 420.42, ALogP 3.79, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Oc2ccccc2)cc1
InChIKey: PJITXYCUHCHBJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 5.57, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCCCC1
InChIKey: GJOAWALSEOPUHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.44, ALogP 4.31, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCCC1
InChIKey: VURDZZYPLIMSNI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.41, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCC1
InChIKey: YNXNMBVNUGTWOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 368.38, ALogP 3.53, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CC1
InChIKey: USAWBAPUMNWUSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.14, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCOCC1
InChIKey: ZTKJYLCCEPZUGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 398.41, ALogP 3.16, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccn1
InChIKey: LMBKLWSPTMLAGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1cccnc1
InChIKey: DOVJMRXAFLLZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccncc1
InChIKey: KHSZKFIPTRXCKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CCOc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: QFZIDIYRMNOSQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.44, ALogP 4.18, HBA 3, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2cccs2)cc1
InChIKey: JIXYOWUALNKCNY-LDADJPATSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using HLRRASLG substrate
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 419.46, ALogP 4.21, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC)C(N)=O
InChIKey: HJVIUJGGUUQSJE-QVWIHFFISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1157.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: NIWKIHXBAXGNHR-FVMQRRFMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1026.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: PVPJRWDLXQFERD-DUGSHLAESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 889.09, ALogP 0.68, HBA 10, HBD 8, PSA 272.22, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: OSHWDIGDZUBUHH-ZZTWKDBPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 774, ALogP 1.72, HBA 8, HBD 6, PSA 205.82, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: KMLYSORTBWKFMK-FWEHEUNISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 626.82, ALogP 1, HBA 7, HBD 5, PSA 176.72, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: BOIXLFMIFWLQEH-FWEHEUNISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.81, ALogP 1.6, HBA 7, HBD 5, PSA 170.93, QED 0.17
Compound (SMILES): CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: BCNJSUNOVYCMEL-ROUUACIJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 0.83, HBA 4, HBD 3, PSA 112.73, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: MMGMPBHKVDMGED-SEBHWXEDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 825, ALogP 1.67, HBA 9, HBD 7, PSA 254.4, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: WUXJBLYSOQWKLU-ZTTXAYQISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 827.01, ALogP 1.89, HBA 9, HBD 7, PSA 254.4, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)/C(=C/CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: SXZSFDNNBWQEHJ-HDOKPUIBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 825, ALogP 1.81, HBA 9, HBD 7, PSA 254.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N/C(CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)=N\O)C(N)=O
InChIKey: DYDOHDKQTLYQER-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 857, ALogP 0.24, HBA 11, HBD 9, PSA 299.02, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=N)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: CMLMETKJUDBNKP-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membranes by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 841, ALogP 0.43, HBA 10, HBD 9, PSA 290.28, QED 0.05
Compound (SMILES): N=C(N)NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ONJQOYLIRUQAHS-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.55, ALogP 2.12, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: UDXMVAABRGXVON-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.6, ALogP 3.77, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)/N=C(/NCCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: GMNZKAGDHITNRZ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 622.81, ALogP 5.44, HBA 7, HBD 4, PSA 133.39, QED 0.16