lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: STOXYEOEBXPVBA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.29, ALogP 2.63, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): O=C(Cn1ccnc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ORAVVQUWJJXMIU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 307.31, ALogP 3.34, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): O=C(Cn1cnc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VMOMLXIICNJLTN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 307.31, ALogP 3.34, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: DPYHMCSSQYPNQN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 447.51, ALogP 5.1, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(C(N)=O)c4)cc3)ccc2c1
InChIKey: FAXZJCFJAZIEIC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 432.5, ALogP 4.42, HBA 4, HBD 2, PSA 98.49, QED 0.47
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: QPHYLDHPPSIADW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.47, ALogP 6.34, HBA 3, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(F)c4)cc3)ccc2c1
InChIKey: MMORZGWANDFQPZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 407.47, ALogP 5.46, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(Cl)c4)cc3)ccc2c1
InChIKey: LAQQVLHIYWNTSC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 423.92, ALogP 5.97, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: YTKBMDAKISCPDR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.5, ALogP 5.32, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1
InChIKey: YTJJORUJPJMPJQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.47, ALogP 5.22, HBA 5, HBD 1, PSA 98.54, QED 0.33
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(N)c4)cc3)ccc2c1
InChIKey: QXPNQCMHUYGYIP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 404.49, ALogP 4.9, HBA 4, HBD 2, PSA 81.42, QED 0.46
Compound (SMILES): COC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1
InChIKey: SQXJOYBFNAPUTR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.51, ALogP 5.1, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1
InChIKey: SFIBTFUOUZLPCM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.5, ALogP 5.32, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)cc3)ccc2c1
InChIKey: ILYMLIIWPUWOSS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.53, ALogP 5.33, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2OC)cc1
InChIKey: WWNCCLSCNCLJMF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.53, ALogP 5.33, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1
InChIKey: GTZOEAAJWUIIHU-BJMVGYQFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.84, ALogP 5.19, HBA 3, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3s2)cc1
InChIKey: MJUUNUGPLWUXRC-KPKJPENVSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.47, ALogP 4.6, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccc(Cl)cc3[n+]2C)cc1
InChIKey: CXPCPMDPSKIGQY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.88, ALogP 4.62, HBA 2, HBD 0, PSA 7.12, QED 0.64
Compound (SMILES): Fc1cc2[nH]cc(-c3nc4ccccc4nc3Cl)c2cc1F
InChIKey: FFXWDDMBUMVVFL-UHFFFAOYSA-N
Target: Secreted chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIB9
Assay: Inhibition of Mycobacterium tuberculosis chorismate mutase expressed in Escherichia coli BL21 assessed as conversion of chorismate to prephenate after 5 mins by Spectrophotometry
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 315.71, ALogP 4.71, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: FQJZWXRBDFNVOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.15, HBA 6, HBD 1, PSA 89.87, QED 0.72
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: VRGFVCKRPYEAQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP 3.51, HBA 5, HBD 2, PSA 92.67, QED 0.69
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: BHPWHRPVZOWBAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nn[nH]n4)cc3)nc2n1CC1CCCCC1
InChIKey: NNGMJGUIHOKDNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.42, ALogP 2.55, HBA 7, HBD 2, PSA 118.03, QED 0.56
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CC1CCCCC1
InChIKey: CFMIKFFITYIZAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.44, ALogP 3.15, HBA 6, HBD 2, PSA 105.14, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CC1CCOCC1
InChIKey: NHRWVYXOCMJUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.41, ALogP 2, HBA 7, HBD 2, PSA 114.37, QED 0.56
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4ncc[nH]4)cc3)nc2n1CC1CCCCC1
InChIKey: WOMACFLNSYTUOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.45, ALogP 3.76, HBA 5, HBD 2, PSA 92.25, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4ncc[nH]4)cc3)nc2n1CC1CCOCC1
InChIKey: VLUCNOXWTUFPBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.42, ALogP 2.6, HBA 6, HBD 2, PSA 101.48, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4cnc[nH]4)cc3)nc2n1CC1CCOCC1
InChIKey: KIRZMVRUIYRWFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.42, ALogP 2.6, HBA 6, HBD 2, PSA 101.48, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-n4ccnc4)cc3)nc2n1CC1CCCCC1
InChIKey: HHPDRWBCLDJWTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.45, ALogP 3.55, HBA 6, HBD 1, PSA 81.39, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-n4ccnn4)cc3)nc2n1CC1CCCCC1
InChIKey: RQSUJEWZKKTMQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.95, HBA 7, HBD 1, PSA 94.28, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4cnco4)cc3)nc2n1CC1CCCCC1
InChIKey: FBUAMMUFCNRJOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.43, ALogP 4.02, HBA 6, HBD 1, PSA 89.6, QED 0.58
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4ccn[nH]4)cc3)nc2n1CC1CCCCC1
InChIKey: NLUSWVMGTCCSDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.45, ALogP 3.76, HBA 5, HBD 2, PSA 92.25, QED 0.57
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1
InChIKey: NHNFKXXQAZNZFZ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.79, ALogP 4.44, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: HHIFUPYWAHXBMB-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.79, ALogP 4.44, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): Cc1ccccc1-c1noc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIKey: FVCMNSPWMHBFCS-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.37, ALogP 4.09, HBA 4, HBD 0, PSA 59.23, QED 0.82
Compound (SMILES): Cc1cccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)c1
InChIKey: KXPTVVZSZLPPMQ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.37, ALogP 4.09, HBA 4, HBD 0, PSA 59.23, QED 0.82
Compound (SMILES): Cc1ccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)cc1
InChIKey: MFDDHUFVSSLLCL-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.37, ALogP 4.09, HBA 4, HBD 0, PSA 59.23, QED 0.82
Compound (SMILES): COc1ccccc1-c1noc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIKey: HMBKMRWGCDWUEY-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.37, ALogP 3.79, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COc1cccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)c1
InChIKey: CXQXQDTZPYBRTF-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.37, ALogP 3.79, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COc1ccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)cc1
InChIKey: BIMBNRWHCVXLAH-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.37, ALogP 3.79, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: UFAKMIWCIDFDLC-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 4.8, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1
InChIKey: GBEQOINAQZHOSX-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 4.8, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIKey: MOORMNDOJHRMHE-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.34, ALogP 4.8, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(O)cc3)no2)CC1
InChIKey: BJTAMXXLLRGFSW-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 3.49, HBA 5, HBD 1, PSA 79.46, QED 0.89
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: XREKHHIMYZWFBE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 416.34, ALogP 4.21, HBA 6, HBD 3, PSA 121.93, QED 0.33
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc(O)c(O)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: NIEPDKRLQCFPTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.35, ALogP 3.35, HBA 8, HBD 5, PSA 162.39, QED 0.24
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: XNVGCTKHDVGRRB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 422.39, ALogP 4.14, HBA 7, HBD 3, PSA 139, QED 0.23
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(O)c(O)c(OC)c3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: KHCALIJLMYITCQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.38, ALogP 3.35, HBA 9, HBD 5, PSA 171.62, QED 0.22
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(O)c1O
InChIKey: RTSZJCLJIFTCEA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc(O)c1O
InChIKey: ANIWSIKUYFSRCQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 4.03, HBA 4, HBD 3, PSA 78.79, QED 0.63
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2N)cc(O)c1O
InChIKey: APGAQCAKZRMVRV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 3.61, HBA 5, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2F)cc(O)c1O
InChIKey: IGRXRIHMLHHKQY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.35, ALogP 4.16, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2NC(C)=O)cc(O)c1O
InChIKey: DRTNAOHQFUQPBK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 3.98, HBA 5, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1O
InChIKey: HUOKHGKIAMLFBK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.36, ALogP 4.23, HBA 5, HBD 2, PSA 101.7, QED 0.52
Compound (SMILES): COc1cc(CNc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: PNGAFGFEWZBQIS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 366.37, ALogP 4.29, HBA 6, HBD 3, PSA 104.86, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O
InChIKey: FZYCTQILRVYTSB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.36, ALogP 3.93, HBA 6, HBD 3, PSA 121.93, QED 0.27
Compound (SMILES): COC1=CC(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])=CC(=O)C1=O
InChIKey: HFQGAOXYGGQZPA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP 2.81, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC
InChIKey: MOHIPCKXXCQYJQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 426.56, ALogP 4.49, HBA 6, HBD 2, PSA 85.95, QED 0.52
Compound (SMILES): COc1cc2cc(c1OCCN1CCCC1)CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: YIDRUYNPCLUMDM-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.66, ALogP 5.14, HBA 8, HBD 1, PSA 71.98, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1
InChIKey: MYMHNTVTLZQVKZ-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.49, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(N)cc(c2)C1
InChIKey: JCRCSNBABSGPEN-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.49, ALogP 4.24, HBA 6, HBD 2, PSA 76.3, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(F)c2)cc1
InChIKey: GYEJLGYIYGYRSN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 474.6, ALogP 6.54, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1
InChIKey: HYHLRMXRROJIRV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1
InChIKey: UJKDKDBDMKMBRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccncc2)cc1
InChIKey: FMQDTMLAEJYTJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1
InChIKey: JYXLNCZUBWPSBA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 507.65, ALogP 6.95, HBA 3, HBD 0, PSA 36.44, QED 0.27
Compound (SMILES): CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(C)=O)cc1
InChIKey: YXXTUTAADKSONB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 499.63, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(C)=O)c2)cc1
InChIKey: ZESALACGSZAQTP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(C)=O)cc2)cc1
InChIKey: FAQVYBZKVQCYIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(=O)OC)cc1
InChIKey: LWMAAIUDRQICHW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(=O)OC)c2)cc1
InChIKey: MGFCEPMRHAQAGX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1
InChIKey: QAOGVKCUBLBWDE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: MTSBKHBEOQENON-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 496.68, ALogP 6.27, HBA 5, HBD 0, PSA 49.33, QED 0.3
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1
InChIKey: CNYAJGPNURAWNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 494.66, ALogP 6.03, HBA 5, HBD 0, PSA 49.33, QED 0.34
Compound (SMILES): CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: RPCMOTUUQRMVOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 482.65, ALogP 5.88, HBA 5, HBD 0, PSA 49.33, QED 0.34
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC1
InChIKey: WKFOEHYWYDEVCS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 480.64, ALogP 5.64, HBA 5, HBD 0, PSA 49.33, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: RABWPAKZZQQZIZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 468.63, ALogP 5.49, HBA 5, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2cc(Cl)ccc12)N1CCNCC1
InChIKey: FLAUMSZPBBJDBC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.92, ALogP 5.12, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): Cc1c(F)cccc1Cc1cc2c(cc1O)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIKey: OXROOOYWAHBMTP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 565.66, ALogP 6.46, HBA 4, HBD 2, PSA 57.5, QED 0.25
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1
InChIKey: QVSMYMXQTUQJCD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in release of AngI from tetradecapeptide after 3 hrs by EIA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.48, ALogP 4.76, HBA 5, HBD 2, PSA 66.73, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(O)c2cccc(O)c2n1
InChIKey: ZRKDAJHREHDDBO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1cccc(F)c1F)c1cc(O)c2cccc(O)c2n1
InChIKey: UMQQMPHBWZDAQM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(O)c2cccc(O)c2n1
InChIKey: CUKGKGFZDIDAJR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cc(O)c2cccc(O)c2n1
InChIKey: KXTICVBWMNMKMM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 286.33, ALogP 2.71, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)c1cc(O)c2cccc(O)c2n1
InChIKey: MQFIAFWZFHOGAY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.3, ALogP 2.32, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(O)c2cccc(O)c2n1
InChIKey: ISQINEPQCJJGMP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 300.36, ALogP 3.1, HBA 4, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c2cccc(O)c2n1
InChIKey: DMCCQLDCVFXMLL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.41, ALogP 3.34, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): CCCCCNC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: AVLNXUPHVMVOJK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 274.32, ALogP 2.57, HBA 4, HBD 3, PSA 82.45, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: VTGSJZBOIKPIMF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.3, ALogP 2.72, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): O=C(c1cc(O)c2cccc(O)c2n1)N1CCCCC1
InChIKey: SPVWQJNQMYXNCX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of EDTA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 272.3, ALogP 2.27, HBA 4, HBD 2, PSA 73.66, QED 0.83
Compound (SMILES): CC(=O)OCc1c(Br)c(Br)c(OC(C)=O)c(OC(C)=O)c1Br
InChIKey: JNSSHQBERKQWMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 58910 nM (pChEMBL 4.230000019073486)
Descriptors: MW 502.94, ALogP 3.89, HBA 6, HBD 0, PSA 78.9, QED 0.35
Compound (SMILES): COc1c(Br)c(Br)c(CC2CCCCC2=O)c(Br)c1OC
InChIKey: SYDTZDJUBISFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 485.01, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIKey: NIFMHYLFHZVFHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.11, ALogP 4.53, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(CC2CCCCC2=O)cc(Br)c1OC
InChIKey: LOVSSYPMOZUFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 327.22, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIKey: IDQRGCHJUZGJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.23, ALogP 3.56, HBA 3, HBD 1, PSA 38.69, QED 0.92
Compound (SMILES): CC(C)N(C)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: BPGOUCVJJZHKQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.42, ALogP 3.9, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(C)N(C(=O)C1CCCc2c1c1ccccc1n2CCF)C(C)C
InChIKey: VSERNPMKKDYMTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 344.47, ALogP 4.68, HBA 2, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): CCCN(CC)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: AMCHMCFQZZZVHL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 330.45, ALogP 4.29, HBA 2, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: FJAMEGHJYXTEHB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 364.46, ALogP 4.69, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: PCAVTEZGSYPHGB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.47, ALogP 4.68, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: IEPBDJLCCQHAQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 428.64, ALogP 7.02, HBA 2, HBD 0, PSA 25.24, QED 0.31
Compound (SMILES): CN(C)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: LOSYGZKHRVHDQS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.37, ALogP 3.12, HBA 2, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCCc2c1c1ccccc1n2CCF
InChIKey: RRDYBCJITNUVNY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 378.49, ALogP 5.08, HBA 2, HBD 0, PSA 25.24, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)C1CCCc2c1c1ccccc1n2CCF
InChIKey: RVLOQSVTINRGFX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.44, ALogP 4.35, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCc2c1c1cc(F)ccc1n2CCF
InChIKey: UYBCFXZEIJSNBY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 382.45, ALogP 4.83, HBA 2, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): CC(C)N(C)C(=O)C1CCCc2c1c1cc(F)ccc1n2CCF
InChIKey: IBRITHGUQFANGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Wistar rat heart homogenate after 15 mins
Measurement: Ki = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 334.41, ALogP 4.04, HBA 2, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1
InChIKey: QYVREXSLZQLWTA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.68, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3c(Cc4ccccc4)c(Cc4ccccc4)ccc3[n+]2C)cc1
InChIKey: RQNJBCVNXANMJX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.68, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.23