lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1ccc(C(OC2CCCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: MGLPUJRDRZAPKW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.95, ALogP 5.39, HBA 3, HBD 1, PSA 60.97, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(C(NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: CUHQSVYNOIRCHU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 387.94, ALogP 4.58, HBA 3, HBD 2, PSA 63.77, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(C(NC2CCCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: NCWGRILWBTWFKG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.96, ALogP 4.97, HBA 3, HBD 2, PSA 63.77, QED 0.59
Compound (SMILES): C[S+]([O-])c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: YMXCZDZLKQUEJO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.95, ALogP 4.77, HBA 3, HBD 2, PSA 71.97, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: FMSQUGVLINIZDM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.95, ALogP 4.44, HBA 4, HBD 2, PSA 83.05, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl
InChIKey: OZRQARRLWGIGOJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.84, ALogP 5.2, HBA 4, HBD 2, PSA 83.05, QED 0.51
Compound (SMILES): C[S+]([O-])c1ccc(/C(=C/C2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: OZSHJEACEPOWPT-BOPFTXTBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.93, ALogP 5.58, HBA 2, HBD 1, PSA 51.74, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/C2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: NNBNDCTUZWVYRP-BOPFTXTBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 400.93, ALogP 5.24, HBA 3, HBD 1, PSA 62.82, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl
InChIKey: LMEULCGFTKAMLF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.84, ALogP 6.09, HBA 3, HBD 1, PSA 62.82, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cc2c1
InChIKey: ZGBUVZARNUTINR-JXMROGBWSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.02, ALogP 5.52, HBA 5, HBD 1, PSA 89.12, QED 0.35
Compound (SMILES): COC(=O)/C=C/c1cnc2[nH]c(/C(=C/C3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cc2c1
InChIKey: CROAZWRROYRSMA-KEPXNORLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 485.01, ALogP 5.43, HBA 5, HBD 1, PSA 89.12, QED 0.37
Compound (SMILES): COC(=O)/C=C/c1cnc2[nH]c(/C(=C\C3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cc2c1
InChIKey: CROAZWRROYRSMA-NMSZSRSNSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.01, ALogP 5.43, HBA 5, HBD 1, PSA 89.12, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2
InChIKey: NSIFWTHPNXKUDZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.46, ALogP 4.52, HBA 4, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1ccnc1)c1ccccc1CC2
InChIKey: KOUCBMFAHXVARH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.44, ALogP 3.92, HBA 5, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CNC(C)(C)CC)c1ccccc1CC2
InChIKey: UGJZDKZANYFOOR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.53, ALogP 4.8, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCC1)c1ccccc1CC2
InChIKey: UMSYKHPHGIIPKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 407.51, ALogP 4.5, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)COC(C)(C)C)c1ccccc1CC2
InChIKey: DVVOUJQONNHELL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.49, ALogP 4.83, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: PNWNDCACOFFVKM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.53, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: SSJJIFZXHNUUQB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.53, ALogP 4.75, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)(C)C)cc21
InChIKey: ZSXORHPDFWLXSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.56, ALogP 5.14, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: PHBRVFBXOUAYRD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 14420 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.52, ALogP 3.93, HBA 3, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)NC(C)C)cc21
InChIKey: MRQATYLSNUDCKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 408.55, ALogP 4.32, HBA 3, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)NC(C)(C)C)cc21
InChIKey: NEOLHQYVWBMLJG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.57, ALogP 4.71, HBA 3, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)N(CC)CC)cc21
InChIKey: YVARVUREMQGKDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.57, ALogP 4.67, HBA 3, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCNS(=O)(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: CRTIQLWMRMCHKU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.57, ALogP 3.06, HBA 4, HBD 2, PSA 81.75, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(Nc3nnc(C)o3)cc21
InChIKey: XMROUEWSJUBHLY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 405.5, ALogP 4.23, HBA 6, HBD 1, PSA 74.5, QED 0.66
Compound (SMILES): CCCN(CCC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: YSPHIXWFHIDHQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.58, ALogP 5.53, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1CC2
InChIKey: SNUHLFRQGONCCA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.54, ALogP 4.89, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2
InChIKey: ZAFLTPUCBSTPCA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): CCOCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: KYOQLVSKEWZNCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.46, ALogP 4.44, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: GNQWHOMHHBWRLS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.49, ALogP 4.83, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: WPVFPWQKXIMKSR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.51, ALogP 5.22, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: RKHZSUUAAYJFJX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.05, ALogP 4.82, HBA 4, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: WIFYTVRMLBYQLQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.05, ALogP 4.82, HBA 4, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: SSDSUWDVAFGJRG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.61, ALogP 4.17, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: CCBZRUWOOOEWBU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.61, ALogP 4.17, HBA 4, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: RCKDNGGYXQPJNS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using S-2302 as substrate assessed as para-nitroaniline release preincubated for 10 mins followed by substrate addition measured after 30 mins by HPLC-UV analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.61, ALogP 4.17, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIKey: CAGIQISZZASCGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 571.72, ALogP 5.18, HBA 8, HBD 2, PSA 97.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3C)c2cc1OCCCN1CCOCC1
InChIKey: ZCCCRESXCWSEMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 585.75, ALogP 5.49, HBA 8, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCCN1CCOCC1
InChIKey: JRGVLAVWVKFVTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 571.72, ALogP 5.18, HBA 8, HBD 2, PSA 97.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: GLDIGKHKFSWTRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 606.17, ALogP 5.84, HBA 8, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCCN1CCOCC1
InChIKey: ILELYGJULOBWTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 596.73, ALogP 5.05, HBA 9, HBD 2, PSA 121.63, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)c2cc1OCCOC
InChIKey: WDSCXVWICBGGBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.67, ALogP 5.12, HBA 8, HBD 2, PSA 103.83, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCOC
InChIKey: BHVRWHBURXJQCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 546.67, ALogP 5.58, HBA 8, HBD 2, PSA 103.83, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
InChIKey: PPURPCBFUCBUMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.72, ALogP 5.64, HBA 8, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3C)c2cc1OCCOC
InChIKey: SONXKFRJLOFCTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 2, PSA 103.83, QED 0.26
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
InChIKey: ATEOIYJMIPIXFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 2, PSA 103.83, QED 0.26
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)c2cc1OCCOC
InChIKey: LAGOMBUWVFIOGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 576.69, ALogP 5.59, HBA 9, HBD 2, PSA 113.06, QED 0.25
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1OCCOC
InChIKey: YYNURGNEOVXFOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 571.68, ALogP 5.45, HBA 9, HBD 2, PSA 127.62, QED 0.27
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1cccc(Cl)c1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: NOLPXSRYKXIXEH-QYTKLAOOSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.93, ALogP -1.99, HBA 8, HBD 7, PSA 150.84, QED 0.21
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccc(Cl)cc1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: UHXVIJITXMCINX-QYTKLAOOSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.93, ALogP -1.99, HBA 8, HBD 7, PSA 150.84, QED 0.21
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccccc1C(F)(F)F)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: OTNFSAADNSJUDA-FEFVVEBNSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.49, ALogP -1.62, HBA 8, HBD 7, PSA 150.84, QED 0.2
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: QLLVZUHMFIMTEU-FEFVVEBNSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.49, ALogP -1.62, HBA 8, HBD 7, PSA 150.84, QED 0.2
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: GNKACHDOXZTRLT-FEFVVEBNSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.49, ALogP -1.62, HBA 8, HBD 7, PSA 150.84, QED 0.2
Compound (SMILES): O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: JOYNTQSZSZMZKH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of recombinant rat GST-tagged CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) as substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 499.83, ALogP 5.22, HBA 6, HBD 3, PSA 109, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1
InChIKey: WCEDGRTWDSHZHF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ATP competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 352.42, ALogP 3.55, HBA 5, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): COc1cccc2oc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc(=O)c12
InChIKey: DWMGFUSBQNYQCT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.42, ALogP 3.03, HBA 7, HBD 0, PSA 89.06, QED 0.48
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: PYGMSVYZGUEQJT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: CEVVHHOKZMIXGC-OMYKBPHGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4 peptide as substrate by peroxidase-coupled assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 531.7, ALogP 6.08, HBA 3, HBD 3, PSA 70.23, QED 0.18
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: VYCWLZJQGMLJOM-OMYKBPHGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4 peptide as substrate by peroxidase-coupled assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: SVRXJVGEJNTFDZ-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.7, ALogP 7.1, HBA 3, HBD 3, PSA 70.23, QED 0.14
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: YNGUNYCTDBRLGQ-GJICFQLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: VWDIIVROCTXOMH-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 481.47, ALogP 5.06, HBA 4, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: HKTUVWLGNTVHIH-GHVWMZMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.54, ALogP 4.78, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): CCNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: PEOJMACLKYXLPT-GJICFQLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 538.57, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): O=c1oc2cc(OCc3cccc(Cl)c3)ccc2s1
InChIKey: FOUWDCCOLQAWOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
InChIKey: YRUMBRXBURXLBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.74, ALogP 4.09, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1ccc(COc2ccc3sc(=O)oc3c2)cc1
InChIKey: XMQAELSKMBUFSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 272.32, ALogP 3.74, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1oc2cc(OCCCc3ccccc3)ccc2s1
InChIKey: HADRYQPPQFYZNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 286.35, ALogP 3.87, HBA 4, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C1OCc2cc(OCc3ccccc3)ccc21
InChIKey: QDNJCTACSQNMCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: VRJIAKOJJZKDHH-LAUBAEHRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.98, ALogP 3.92, HBA 9, HBD 3, PSA 131.42, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCN(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: NKMCWZZMTDZCEY-OXJNMPFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.96, ALogP 2.42, HBA 10, HBD 3, PSA 148.65, QED 0.38
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: VRJIAKOJJZKDHH-FBLFFUNLSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 565.98, ALogP 3.92, HBA 9, HBD 3, PSA 131.42, QED 0.41
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4CCC(C3)N4C[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1
InChIKey: KAWWLWBAIXGBJM-YNILIBFXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581, ALogP 2.95, HBA 10, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCCN(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1
InChIKey: PLQLLJRXARTOCI-LAUBAEHRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.99, ALogP 2.81, HBA 10, HBD 3, PSA 148.65, QED 0.37
Compound (SMILES): C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2Cl)cc1Cl
InChIKey: DKRAUWFHWZEQMO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.39, ALogP 6.32, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2I)cc1Cl
InChIKey: IIOJERBJEUCALT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 512.84, ALogP 6.27, HBA 2, HBD 1, PSA 51.74, QED 0.32
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: GUOUAMXYOJDXCN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.47, ALogP 3.08, HBA 8, HBD 0, PSA 98.29, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccccc4)CC3)oc2c1
InChIKey: KUXJTCZFSOCGNH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 3.13, HBA 6, HBD 0, PSA 55.15, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: XOOYSFGSNQUGFW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 0, PSA 55.15, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(CCc4ccccc4)CC3)oc2c1
InChIKey: OHLPEDRWIREBEI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.47, ALogP 3.17, HBA 6, HBD 0, PSA 55.15, QED 0.64
Compound (SMILES): COc1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1
InChIKey: ZTNOEZFOSGUDDA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 3.14, HBA 7, HBD 0, PSA 64.38, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: TWOKPOAQVVUPSY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.41, ALogP 3.05, HBA 8, HBD 0, PSA 98.29, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: QIQXLKWHDJYWCH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1
InChIKey: HANSEPRZPQCWFR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 438.48, ALogP 2.92, HBA 8, HBD 0, PSA 81.45, QED 0.54
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C#N)cc4)CC3)oc2c1
InChIKey: VYJOKCBNDLDJEC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 78.94, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccccc4[N+](=O)[O-])CC3)oc2c1
InChIKey: RFXSZHBPXJRMRH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.44, ALogP 3.04, HBA 8, HBD 0, PSA 98.29, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)oc2c1
InChIKey: WIAJBNUCKPWNOB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.54, ALogP 2.54, HBA 8, HBD 0, PSA 89.29, QED 0.56
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIKey: ASDVBWDRBPIGEL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.44, ALogP 4.15, HBA 6, HBD 0, PSA 55.15, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(SC(F)(F)F)cc4)CC3)oc2c1
InChIKey: NMYZIYGOQKSRJI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 480.51, ALogP 4.74, HBA 7, HBD 0, PSA 55.15, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)CC3)oc2c1
InChIKey: OVGSLFQBPOHANJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 512.51, ALogP 3.43, HBA 8, HBD 0, PSA 89.29, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(N)cc4)CC3)oc2c1
InChIKey: UGWWFQMHLZEFCP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 2.71, HBA 7, HBD 1, PSA 81.17, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(NC(C)=O)cc4)CC3)oc2c1
InChIKey: OTCCIIOJVMHTQZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 3.09, HBA 7, HBD 1, PSA 84.25, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)oc2c1
InChIKey: QEWLVXIBEWJZFA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.42, ALogP 2.68, HBA 8, HBD 0, PSA 115.36, QED 0.44
Compound (SMILES): COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc5nonc5c4)CC3)oc2c1
InChIKey: QDXLXNZHRZCDND-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.44, ALogP 2.67, HBA 9, HBD 0, PSA 94.07, QED 0.48
Compound (SMILES): COc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1
InChIKey: XIMPKBGBRDGPHU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 3.48, HBA 7, HBD 1, PSA 79.16, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)cc(NCCCN3CCOCC3)oc2c1
InChIKey: AJTKVPBMWKXEQW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 348.4, ALogP 1.94, HBA 7, HBD 1, PSA 73.17, QED 0.77
Compound (SMILES): Cl.Cl.NCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: LWVGDBMVZYRODI-FAVHNTAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 510.52, ALogP 4.52, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.Cl.Cl
InChIKey: DNMWHXHMDZCGEX-GHVWMZMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cl.Cl.NC1(c2cc(C(=O)N[C@@H]3CCc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)cc(C(F)(F)F)c2)CCC1
InChIKey: QWYNJGPOKODWOW-GJICFQLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 550.58, ALogP 5.4, HBA 5, HBD 3, PSA 106.34, QED 0.39
Compound (SMILES): Cl.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: HPOLRKQDHHIYBD-KFWGXXPESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 540.54, ALogP 4.06, HBA 6, HBD 4, PSA 126.57, QED 0.37
Compound (SMILES): Cl.Cl.O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C5(O)CNC5)c3)CC4)ccnc2N1
InChIKey: ZLLIDYXIKGEGQI-GHVWMZMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.55, ALogP 3.86, HBA 6, HBD 4, PSA 112.58, QED 0.38
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: PVXTZQASVQOJKV-IKOFQBKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.63, ALogP 4.26, HBA 7, HBD 3, PSA 113.02, QED 0.37
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cnc[nH]5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: AZGJHEXVDFPTCF-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cc[nH]n5)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIKey: QPMHNEWPHATGSK-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG using tracer red fluorescent probe
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 547.54, ALogP 5.45, HBA 5, HBD 3, PSA 109, QED 0.31