lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: WRWSZPDJAJPFBH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.31, HBA 5, HBD 1, PSA 57.7, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: NLJFXMLHZRMOLA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 4.28, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: FKCRUIWBTDNJFG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 555.6, ALogP 4.88, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: LLDMEDJNOJVTEE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 554.62, ALogP 4.82, HBA 6, HBD 4, PSA 98.39, QED 0.3
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1cc(C)c2cc(-c3ccccc3)c(C)nc2c1
InChIKey: GQQDDNBBEUFGKO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 247.34, ALogP 4.83, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc(C3=CCCCC3)c(C)nc2c1
InChIKey: WKEPDBATSXCFTN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 251.37, ALogP 5.12, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CCc1nc2cc(C)cc(C)c2cc1C1=CCCCC1
InChIKey: BDGBEXMLNAZMIT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.4, ALogP 5.37, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1cc(C)c2cc(C3=CCCCC3)cnc2c1
InChIKey: YUVBJPXYQYFHIM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 237.35, ALogP 4.81, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): C=C(C)c1cc2c(C)cc(C)cc2nc1CC
InChIKey: AVAYUBPNMNLKJG-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 225.33, ALogP 4.45, HBA 1, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): Cc1cc(C)c2cc(C3CCCCC3)c(C)nc2c1
InChIKey: CNXAGWFULUYUQH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.39, ALogP 5.21, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: AXPHCIHEYACOHJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 309.41, ALogP 6.19, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): Cc1nc2ccccc2cc1C1=CCCCC1
InChIKey: UETGWSOGZNZFDH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 223.32, ALogP 4.5, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1nc2cc(Cl)cc(Cl)c2cc1C1=CCCCC1
InChIKey: PIJQLZPDQBVATL-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.21, ALogP 5.81, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1nc2cc(Br)cc(Br)c2cc1C1=CCCCC1
InChIKey: MIHXVKBHBRJAPE-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.11, ALogP 6.03, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1nc2ccc(Br)cc2cc1C1=CCCCC1
InChIKey: OWOVZDSARWAWAM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 302.21, ALogP 5.26, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): Cc1nc2ccc(Cl)cc2cc1C1=CCCCC1
InChIKey: MMNFKPDDZBIWTP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 257.76, ALogP 5.15, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1nc2ccc(F)cc2cc1C1=CCCCC1
InChIKey: XTZFWKGFNGEXBX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 241.31, ALogP 4.64, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1ccc2nc(C)c(C3=CCCCC3)cc2c1
InChIKey: URQMDTGPASQGOW-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 237.35, ALogP 4.81, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CCCCc1ccc2nc(C)c(C3=CCCCC3)cc2c1
InChIKey: RQBTUZCCAQOTRR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 279.43, ALogP 5.84, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): CN(C)c1ccc2ncc(C3=CCCCC3)cc2c1
InChIKey: IMWSNKRKPOUFQX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.36, ALogP 4.26, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(N(C)C)cc2cc1C1=CCCCC1
InChIKey: XWNJVBAUVHHYGQ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.39, ALogP 4.57, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CCc1nc2ccc(N(C)C)cc2cc1C1=CCCCC1
InChIKey: MAVDXUFYAMVRAP-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 280.42, ALogP 4.82, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1nc2ccc(N3CCOCC3)cc2cc1C1=CCCCC1
InChIKey: VMHYJXSKIXKQMV-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 308.43, ALogP 4.34, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cc1nc2ccc(N3CCCCC3)cc2cc1C1=CCCCC1
InChIKey: RJYHKXUMQFPEHX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.45, ALogP 5.49, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): COc1ccc2nc(C)c(C3=CCCCC3)cc2c1
InChIKey: YLSDGIZXRJDKDB-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.34, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): COc1cc2nc(C)c(C3=CCCCC3)cc2c(OC)c1OC
InChIKey: TXQPAZZQLQHZLC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.4, ALogP 4.53, HBA 4, HBD 0, PSA 40.58, QED 0.83
Compound (SMILES): CN(C)c1ccc2ncc(C3CCCCC3)cc2c1
InChIKey: WDHDGPOJDFDNOH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 254.38, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(N(C)C)cc2cc1C1CCCCC1
InChIKey: OVNUFTOLHFAZOF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.4, ALogP 4.66, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(C(C)C)cc2cc1C1=CCCCC1
InChIKey: QXUIEYSQDUWLMW-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.4, ALogP 5.62, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CN(C)c1ccc2ncc(C(C)(C)C)cc2c1
InChIKey: BWYJJLHTJMZKQK-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.34, ALogP 3.6, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCCCc1ccc2cc(N(C)C)ccc2n1
InChIKey: HVBABCSPCNRYHN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.34, ALogP 3.64, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CCc1cc2cc(N(C)C)ccc2nc1CC
InChIKey: SVKMRJSVMOCUME-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 228.34, ALogP 3.43, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1nc2ccc(N(C)C)cc2cc1-c1ccccc1
InChIKey: VMEMDSCYUDDHSX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.36, ALogP 4.28, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CN(C)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)cc2c1
InChIKey: WZDHUXYPWVWTPR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.43, ALogP 5.63, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): CCCCc1ccc2nc(C)c(-c3ccccc3)cc2c1
InChIKey: AVUVXKSTVRTAPI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 275.4, ALogP 5.55, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1nc2ccc(C(C)C)cc2cc1-c1ccccc1
InChIKey: MVJYCRLQJIPFDU-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 261.37, ALogP 5.33, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1nc2ccc(Br)cc2cc1-c1ccccc1
InChIKey: DVUZDPMZTWTWDH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.18, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CN(CC#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QDUXICFEMNFMHH-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 351.41, ALogP 2.51, HBA 4, HBD 1, PSA 82.43, QED 0.78
Compound (SMILES): C[C@@H](C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DOSLZJNOQOHPBG-ZFWWWQNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 331.42, ALogP 2.49, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#CCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: RSDWJDSKILEPIW-JTQLQIEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 203.25, ALogP 0.2, HBA 3, HBD 2, PSA 78.91, QED 0.69
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: QUQYIGANFBOKBF-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 353.38, ALogP 1.87, HBA 5, HBD 3, PSA 111.45, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC#N)cc1
InChIKey: KIBKCXBYOWIKPN-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 367.4, ALogP 2.17, HBA 5, HBD 2, PSA 100.45, QED 0.7
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PIXGVAKRZACWAN-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 389.5, ALogP 4.06, HBA 3, HBD 2, PSA 81.99, QED 0.7
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3noc(-c4cccs4)n3)cc2)CCCCC1
InChIKey: TYGJZXJBFCANQH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 435.51, ALogP 3.54, HBA 7, HBD 2, PSA 120.91, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C#N)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: TZGLLUDSNWDOSV-HOCLYGCPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 374.44, ALogP 1.47, HBA 5, HBD 3, PSA 120.32, QED 0.6
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: RVGRXYROLZEZHH-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 463.56, ALogP 4.17, HBA 7, HBD 2, PSA 120.91, QED 0.48
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: PXBGTPIEHHDKQJ-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 343.49, ALogP 2.69, HBA 5, HBD 2, PSA 91.22, QED 0.71
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIKey: NDSFKGLVBYNMRH-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 383.56, ALogP 3.61, HBA 5, HBD 2, PSA 91.22, QED 0.67
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WXSVWOAFBMDBOY-HMTLIYDFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 423.58, ALogP 4.26, HBA 4, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WXSVWOAFBMDBOY-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.58, ALogP 4.26, HBA 4, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O
InChIKey: WCNVCGGOZIHRLK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 632.74, ALogP 6.29, HBA 7, HBD 2, PSA 99.57, QED 0.14
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[N+](=O)[O-])C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIKey: HMEFKYRCNZDJCR-MCEBTLFFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-RR-AMC as substrate by fluorometric assay
Measurement: Ki = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 715.8, ALogP 4.53, HBA 9, HBD 4, PSA 195.07, QED 0.13
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)OCc3ccccc3)Cc3ccc([N+](=O)[O-])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N[C@H](C=O)CC(C)C)NC2=O)cc1
InChIKey: NVHZCIZJLRSBJN-SNZVYYTPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-RR-AMC as substrate by fluorometric assay
Measurement: Ki = 30345 nM (pChEMBL 4.519999980926514)
Descriptors: MW 779.85, ALogP 4.73, HBA 10, HBD 4, PSA 204.3, QED 0.09
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CC(C)C)cc1
InChIKey: XBVAUJGERBBMRO-KYAVEVODSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-RR-AMC as substrate by fluorometric assay
Measurement: Ki = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 720.87, ALogP 4.72, HBA 7, HBD 4, PSA 151.93, QED 0.1
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GKYRYJNTQDILDD-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): CC1(Cc2cccc(OC(F)(F)F)c2)CN(C[C@@H](O)C(F)(F)F)c2ccccc21
InChIKey: VSHONSLXSFZVIG-QNSVNVJESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 4.83, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): CC1(c2cccc(OC(F)(F)F)c2)CN(C[C@@H](O)C(F)(F)F)c2ccccc21
InChIKey: BPDCKUXKVHRNED-TZHYSIJRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.34, ALogP 4.63, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): O[C@H](CN1CC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: GBWYYBGMJBOTOZ-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 481.44, ALogP 5.86, HBA 3, HBD 1, PSA 32.7, QED 0.45
Compound (SMILES): O[C@H](CN1CC(Cc2ccccc2OC(F)(F)F)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: VCMJBLYOUOLCSJ-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 3374 nM (pChEMBL 5.46999979019165)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): COc1ccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)cc1
InChIKey: CHOSYNWBDYOVER-MIHMCVIASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 9683 nM (pChEMBL 5.010000228881836)
Descriptors: MW 511.46, ALogP 5.87, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): N#Cc1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)c1
InChIKey: YQVHFOYKRXWSNM-MIHMCVIASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.45, ALogP 5.73, HBA 4, HBD 1, PSA 56.49, QED 0.43
Compound (SMILES): COC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)c1
InChIKey: XXCGQOKGJJORLO-XQZUBTRRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 539.47, ALogP 5.64, HBA 5, HBD 1, PSA 59, QED 0.31
Compound (SMILES): O=C(O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)c1
InChIKey: KGTIKSLWWBVCJB-LETIRJCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.45, ALogP 5.56, HBA 4, HBD 2, PSA 70, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)c1
InChIKey: DLKZMCPCHAEQTJ-MIHMCVIASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 8958 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.53, ALogP 5.26, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(Br)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: HHZMLPGJLZQHHG-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 560.33, ALogP 6.62, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): Cc1csc(CC2(c3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3c(F)cccc32)n1
InChIKey: DHVMIAUSUUVJFV-ITUIMRKVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.47, ALogP 5.76, HBA 5, HBD 1, PSA 45.59, QED 0.42
Compound (SMILES): O[C@H](CN1CC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: NWENDBXLQWVBLI-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.43, ALogP 7.89, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: NPHMADQPJMCXLR-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.43, ALogP 7.89, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C#N)cc1
InChIKey: YXKVDJDRMLYUNY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.85, ALogP 3.44, HBA 7, HBD 2, PSA 108.37, QED 0.6
Compound (SMILES): C#Cc1ccc(Cn2ccnc2CCc2c(Cl)c(O)cc(O)c2C(=O)OC)cc1
InChIKey: VCEVCZMNQTTXPP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.86, ALogP 3.55, HBA 6, HBD 2, PSA 84.58, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(OC)cc1
InChIKey: AVGGFEOAEMYTBP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.86, ALogP 3.58, HBA 7, HBD 2, PSA 93.81, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(F)c1
InChIKey: YIZCSFCGGFGPMT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): Nc1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIKey: CSEIYAXDQGWMCR-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 253.26, ALogP 1.72, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): CN(C)c1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIKey: WWDRRYHOPRVVFB-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 241.11 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.32, ALogP 2.2, HBA 5, HBD 0, PSA 55.32, QED 0.79
Compound (SMILES): CN(C)c1ncc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1
InChIKey: APOSPQWHQSODCD-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 10.58 nM (pChEMBL 7.980000019073486)
Descriptors: MW 350.21, ALogP 3.51, HBA 5, HBD 0, PSA 55.32, QED 0.78
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1cnc(N(C)C)nc1)C2=O
InChIKey: QDKJGFPTZSZHPZ-WUXMJOGZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 311.34, ALogP 2.21, HBA 6, HBD 0, PSA 64.55, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZBHWRKZTEDNOAJ-XDGHFRMESA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.21, ALogP -0.08, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIKey: CMJDFSMZQLPHGD-ROYKXYEVSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.38, ALogP -0.12, HBA 6, HBD 5, PSA 119.25, QED 0.52
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: YPDPEMBICCTKBU-ROYKXYEVSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.38, ALogP -0.12, HBA 6, HBD 5, PSA 119.25, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(C(F)(F)F)c2)cc1
InChIKey: COPQJIWLCNSFTH-PCMBYBMQSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.39, ALogP 0.77, HBA 7, HBD 5, PSA 143.04, QED 0.46
Compound (SMILES): O=C(C=C1CCC(C(F)(F)F)CC1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QQPRUPZUZCUVJV-FZUIHZDBSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.34, ALogP -0.42, HBA 6, HBD 5, PSA 119.25, QED 0.43
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GNVPUHGUOBDPSL-FGDGVPSKSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.27, ALogP -1.97, HBA 10, HBD 5, PSA 205.53, QED 0.28
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: VBRJQJSSBBQIMY-OQPYTZTLSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.56, ALogP 0.87, HBA 7, HBD 5, PSA 145.19, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)[C@@H](O)[C@@H]2O)cc1
InChIKey: QYROCIZAUONYDT-UDOUVNBHSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.41, ALogP 1.22, HBA 7, HBD 5, PSA 145.19, QED 0.34
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: IHJLHPKDAHRLLB-XVBLYABRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533, ALogP 1.52, HBA 7, HBD 5, PSA 145.19, QED 0.31
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: POFDPQACEBXYOE-OQPYTZTLSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533, ALogP 1.52, HBA 7, HBD 5, PSA 145.19, QED 0.31
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: IXEYHLHOLROZNK-BVGQCQFASA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 567.45, ALogP 2.18, HBA 7, HBD 5, PSA 145.19, QED 0.29
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: OZOZQIXWXYGYTG-DWRINVRQSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.99, ALogP 0.92, HBA 8, HBD 5, PSA 158.08, QED 0.3
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1
InChIKey: MPZFVCYRXPGUGA-CHCHAMRTSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.57, ALogP 0.74, HBA 8, HBD 5, PSA 168.98, QED 0.3
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1
InChIKey: ALWSLTBGKQGBSS-GOYMMELRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.57, ALogP 0.57, HBA 8, HBD 6, PSA 182.49, QED 0.24
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: LPLRIZKFUQJGQY-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 549.43, ALogP 6.88, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccccc21)C(F)(F)F
InChIKey: IUMDPNCJJBBRSR-LETIRJCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 597.45, ALogP 7.09, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2cccc(Cl)c2)c2ccccc21)C(F)(F)F
InChIKey: SWBXNTMRMHVZKV-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 515.88, ALogP 6.51, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): O[C@H](CN1CC(Cc2cccc(OC(F)(F)F)c2)(c2ccc(OC(F)(F)F)cc2)c2ccccc21)C(F)(F)F
InChIKey: POSQWEOBKGFRRC-WTQRLHSKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 565.43, ALogP 6.76, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): CC(C)Oc1cc(C2(Cc3cccc(OC(F)(F)F)c3)CN(C[C@@H](O)C(F)(F)F)c3ccccc32)ccn1
InChIKey: NTZIMXGJDFIQSC-XQZUBTRRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as suppression of transfer of [3H]-cholesterol oleate/[3H]-triolein from LDL to HDL after 1 hr by liquid scintillation assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.5, ALogP 6.04, HBA 5, HBD 1, PSA 54.82, QED 0.35