lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VGQNFBMJENACNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 562.14, ALogP 6.62, HBA 6, HBD 3, PSA 96.01, QED 0.18
Compound (SMILES): O=C(CCC(=O)Nc1nc2c(s1)CCCC2)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XBCFUURWGDJWHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 505.69, ALogP 5.18, HBA 6, HBD 3, PSA 96.01, QED 0.33
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: OZPIPOFIRSDONX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.68, ALogP 6, HBA 6, HBD 2, PSA 70.15, QED 0.26
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: IBVHBAHGLWJACY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 529.71, ALogP 6.01, HBA 7, HBD 2, PSA 79.38, QED 0.23
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GULDRVQQCVWSCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.71, ALogP 6.39, HBA 6, HBD 2, PSA 70.15, QED 0.23
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: SURKRFGZUPRRDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 543.74, ALogP 6.4, HBA 7, HBD 2, PSA 79.38, QED 0.2
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SWNXUFFUARZIDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 548.16, ALogP 7.04, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GEDCFQCGOZAXCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 513.71, ALogP 6.39, HBA 6, HBD 2, PSA 70.15, QED 0.23
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: IUDDYFCOEGNNOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 543.74, ALogP 6.4, HBA 7, HBD 2, PSA 79.38, QED 0.2
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XFIYFWAYRZWUOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 548.16, ALogP 7.04, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CKRFXXHUTPXEDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.74, ALogP 6.78, HBA 6, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: BQDAZAMCOASTTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 557.76, ALogP 6.79, HBA 7, HBD 2, PSA 79.38, QED 0.18
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AUOUXNQPFCJKKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 562.18, ALogP 7.43, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JTEVTVVXIIHVBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 541.77, ALogP 7.17, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIKey: RKXNOCVEXXJMLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval by Ellman method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.79, ALogP 7.18, HBA 7, HBD 2, PSA 79.38, QED 0.16
Compound (SMILES): NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: RODNKZSOMPELAT-HXUWFJFHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXRalpha ligand binding domain assessed as biotinylated SRC1 binding after 30 mins by HTRF assay
Measurement: EC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.88, ALogP 3.42, HBA 3, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccccc2)on1
InChIKey: CZFQGFWDWGRJMB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.29, ALogP 1.84, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2ccccc2)on1
InChIKey: DPNGERVUMOHKAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 242.28, ALogP 2.48, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCN2CCOCC2)cc1
InChIKey: KUFATNKOFFORNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 2.34, HBA 7, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCCN2CCOCC2)cc1
InChIKey: UBNLVEWPWBHDTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.46, ALogP 2.73, HBA 7, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): CN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1
InChIKey: VGIAVTRUVBILOH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 332.41, ALogP 2.35, HBA 6, HBD 0, PSA 58.04, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)n1
InChIKey: JQVHDQRNZLAXIV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.39, ALogP 4.05, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIKey: AOQWRXDLJQSDOY-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 6.05, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: WZTJFZPMDNYCQU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of human TGM3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCc2cccnc2)cc1
InChIKey: BDSLKDZBLCYUJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.39, ALogP 3.61, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: IQVDMFYVPSHFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.62, ALogP 4.34, HBA 7, HBD 0, PSA 84.86, QED 0.36
Compound (SMILES): CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 6201 nM (pChEMBL 5.210000038146973)
Descriptors: MW 296.29, ALogP 0.27, HBA 7, HBD 3, PSA 135.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: VGUHRTKUZHTCRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.59, ALogP 2.7, HBA 9, HBD 1, PSA 127.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: IVXKQJAJTVBVLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.64, ALogP 3.82, HBA 8, HBD 1, PSA 118.2, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: PHEOLIUHEOTOIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.66, ALogP 4.42, HBA 7, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N
InChIKey: YYEBYKCTUDXNMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.25, ALogP 2.1, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: YFPXBQYEWIXRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: HTYABFBMEWNERT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NC)c2)cnc1N
InChIKey: KIHHGWSXCNXSLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.81, ALogP 0.65, HBA 6, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N
InChIKey: YETISTKVYMZRKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.78, ALogP 0.39, HBA 6, HBD 3, PSA 141.06, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c2)cnc1N
InChIKey: CAASLLPCCZHNAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.8, ALogP 1.58, HBA 6, HBD 3, PSA 127.07, QED 0.67
Compound (SMILES): CNC(=O)c1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: FBXSSTFHXMDNAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.46, ALogP 1.89, HBA 7, HBD 3, PSA 136.3, QED 0.56
Compound (SMILES): CNC(=O)c1nc(-c2ccc(F)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: NXTWMQNCGDEHNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.42, ALogP 2.03, HBA 6, HBD 3, PSA 127.07, QED 0.6
Compound (SMILES): CNC(=O)c1nc(-c2cnc(N)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: SJDBWPYLVNUYFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.44, ALogP 0.86, HBA 8, HBD 4, PSA 165.98, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cnc1N
InChIKey: QXWFZVFZPWJEKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: RPTNIXINXWPCJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 6343 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: VDOAMMJTSVNAQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N
InChIKey: FIWUANPUEQNRJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.91, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3)c2)cnc1N
InChIKey: FVEKEQIPCZDRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.87, ALogP 2.68, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N
InChIKey: WFDFSRCBAVJPOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 447.9, ALogP 2.55, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cnc1N
InChIKey: PZDOIZMKZOTHRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 485.88, ALogP 3.56, HBA 6, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: SLPGVUGNEKBWEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cnc1N
InChIKey: OZYUKAKKGKFWMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnc1N
InChIKey: KSFQJLSQGFAJRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: KLNKWQSHMVRXAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 4774 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3Cl)c2)cnc1N
InChIKey: CSPAVQIOKSVCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3Cl)c2)cnc1N
InChIKey: WLWNPIXCZPZWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 4442 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)cnc1N
InChIKey: MJFDAANNYACNHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIKey: NAKBZGQGRIHKEQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of human TGM6
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 471.58, ALogP 2.12, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11betaHSD2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: FMAKUZMSDBENNW-OPDSBUNKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11betaHSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 2.83, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3Cl)c2)cnc1N
InChIKey: BCBTUQAQAPMKAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: FIMDHTYPJGAISK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 5016 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.41, ALogP 2.16, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: GEYLKEHPEKRUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
InChIKey: LFOKRWIYRIYGNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 449.9, ALogP 2.99, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Nc1cnc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: CKBWCIDORZJJTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 6275 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: AFVKBPLUPVLQSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): COc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)Nc2cccc(F)c2F)c1
InChIKey: OPIOWYFBJZWXNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)c(OCC(F)(F)F)n1
InChIKey: CHMOOBNEQKUVCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.83, ALogP 4.4, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1OC
InChIKey: JPTMGCYMHIJHRQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1OC
InChIKey: DZBBOKXUSCCELR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MJYJMOYFDMVCLO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: YWOJRGRRNWQSOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: SZWULWDUCCLMJA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.46, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: ZPKCXUJQHWHDAJ-BEFAXECRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.45, ALogP 4, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: XTKGOBBIBUQFHY-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: KOPPQNKTLPWVND-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.4, ALogP 3.36, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: OSXKJHSWDVWWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.37, ALogP 2.97, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: WKWXJWGOAKGEEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
InChIKey: VTICMARMQUNXBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 241.3, ALogP 1.84, HBA 4, HBD 2, PSA 58.53, QED 0.68
Compound (SMILES): COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O.O=C(O)/C=C/C(=O)O
InChIKey: ZYLQXNXWMWAYGD-ZVEMBJARSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin activity after 60 mins by competitive RIA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: UKWNCRJUNWWVSK-SZQTVFEFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by BetaGLo assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 468.98, ALogP 3.97, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: QTLBMNJSLGONIJ-ZMMOYELXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli1 transcriptional activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.4, ALogP 4.76, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STNCBMGTCZRJPA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Binding affinity to T7-phage-tagged RPS6KA1 by PCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.94, ALogP 3.74, HBA 6, HBD 2, PSA 97.63, QED 0.38
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-ZEQRLZLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-DNQXCXABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-VXKWHMMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-FGZHOGPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCc3ccccc3C21
InChIKey: YVJVJQLKKKWOCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 280.37, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: CUSAPAFCNUXGJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Time dependent inhibition of Electric eel AChE assessed as stability constants of inhibitor-enzyme complex using acetylthiocholine as substrate after 60 mins
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.45, ALogP 3.64, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: NRSCUZWEMZYPRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.56, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCC21
InChIKey: KOQOKGCIWMIQTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 204.27, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: CMQGYBSTIHAZAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 345.49, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)c1
InChIKey: NVDKATMGTBTTNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: IZGIQIYGKIYHFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 337.42, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)cc1
InChIKey: YDYPCGGEAHAQCM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 2, PSA 64.35, QED 0.72
Compound (SMILES): NC(=O)c1ccccc1Oc1ccccc1
InChIKey: CJCOBMTYEDBBSY-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: AlphaScreen Assay: Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (Biotek, Winooski, Vt.) with a sensitivity setting of 200 using AlphaScreen protocol with excitation at 680 nm and emission at 570 nm. All dilutions were made in 1× assay buffer containing 25 mM HEPES (pH 7.4), 100 mMNaCl and 0.1% BSA to minimize nonspecific interactions. For inhibitor competition experiment, 5 nM of C-terminal biotinylated Tcf4 45-mer, 20 nM of N-terminal His6-tagged β-catenin and inhibitors at different concentration were incubated in 20 μL of assay buffer for 2 h. Donor and acceptor beads were added to a final concentration of 10 μg/mL in 25 μL of assay buffer. The mixture was incubated at room temperature for 1 h. For each inhibitor competition assay, the negative controls (equivalent to 0% inhibition) refer to 5.0 nM of biotinylated Tcf4 45-mer, 20 nM of β-catenin, 10 μg/mL donor and acce
Measurement: Ki = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 213.24, ALogP 2.58, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1
InChIKey: VVRUXFPJOVUDCV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59