lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2)cc1
InChIKey: PLCQVPWOCPLUCO-SFQUDFHCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.37, ALogP 2, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DMWIEQWZHDUQHE-KGENOOAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 344.48, ALogP 3.29, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJEHRLOJGWSEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.5, ALogP 2.96, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(O)cc2)cc1
InChIKey: YODTXHUNTWZMGN-GZTJUZNOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 304.37, ALogP 1.7, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(O)cc2)cc1
InChIKey: OCPMDVYOTDWOBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.39, ALogP 1.37, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): COc1ccc(O)c(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LSPMDOZRUGYOQF-WOJGMQOQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): COc1ccc(O)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GCDXRIFHMLISMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 56.05 nM (pChEMBL 7.25)
Descriptors: MW 336.41, ALogP 1.38, HBA 5, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): COCCc1nn(Cc2cccc(OC)c2)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HOZHNHILHIGHLO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.63, ALogP 2.71, HBA 8, HBD 1, PSA 111.99, QED 0.43
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)cc2C(=O)N(C)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: DRIRNSQDYBCFKS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.63, ALogP 4.05, HBA 6, HBD 0, PSA 84.74, QED 0.51
Compound (SMILES): COc1cccc(Cn2cc(CNc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C(C)C)n2)c1
InChIKey: YLMKPPNIOHJHGQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.65, ALogP 4, HBA 7, HBD 1, PSA 85.69, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: VCLOZUGEZMWXFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 509.52, ALogP 5.11, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)cc1
InChIKey: YOPAYVFARYKQBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 523.55, ALogP 5.2, HBA 9, HBD 2, PSA 116.08, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4cccc(C(=O)O)c4)c3)cn3ccnc23)cc1OC
InChIKey: XKHQQYBVASUNGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.52, ALogP 5.11, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(CC(=O)O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: GHMVPMZBVJXDGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 523.55, ALogP 5.04, HBA 8, HBD 3, PSA 127.08, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(N)=O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: INQBXHNWQRFGIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 508.54, ALogP 4.51, HBA 8, HBD 3, PSA 132.87, QED 0.28
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)NS(C)(=O)=O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: CBEAPZSYPCJPJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 586.63, ALogP 4.1, HBA 10, HBD 3, PSA 153.02, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5nn[nH]n5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: JRPAYQUQVOUXMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 533.55, ALogP 4.59, HBA 10, HBD 3, PSA 144.24, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5ncc[nH]5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: SFETWERPDDYJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5cc[nH]n5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: UYNFSVXPGYQSTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(-c5cn[nH]c5)cc4)c3)cn3ccnc23)cc1OC
InChIKey: CYTGPIKLVMNZAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.58, ALogP 5.8, HBA 8, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: QJHCMTUHZIJSPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)cn3ccnc23)cc1OC
InChIKey: WEXVCVLQLNOQME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(OC)c(OC)c3)n2)c1
InChIKey: LINWWBDERPBFPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.44, ALogP 3.52, HBA 7, HBD 2, PSA 89.78, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)N(C)C)c3)cn3ccnc23)cc1OC
InChIKey: FOMUFQFGUVZEOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.47, ALogP 3.86, HBA 7, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(F)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: MIASYBOTPYONAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.41, ALogP 3.4, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: JRJFRHPDXVGXKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 403.44, ALogP 3.56, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(C(N)=O)c3)cn3ccnc23)cc1OC
InChIKey: RTKWTUCOCWVXQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.44, ALogP 3.26, HBA 8, HBD 2, PSA 113, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)c(F)c3)cn3ccnc23)cc1OC
InChIKey: RMKJMIBDFCHONT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.41, ALogP 3.4, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)c(C)c3)cn3ccnc23)cc1OC
InChIKey: NCWGWLLQUVYIOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.44, ALogP 3.56, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)c(OC)c3)cn3ccnc23)cc1OC
InChIKey: OMQFQYBXJFOJGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.44, ALogP 3.26, HBA 8, HBD 2, PSA 113, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3C)cn3ccnc23)cc1OC
InChIKey: WEMIIVHEZIHWEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.44, ALogP 3.56, HBA 7, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cc[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: GTZLOTKHWGWBMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.43, ALogP 4.64, HBA 6, HBD 2, PSA 76.47, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: YRFUVUYUKBPPHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4nc[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: JONYLZGYUFMCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4nn[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: AMOSEBSWXWURMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.4, ALogP 3.43, HBA 8, HBD 2, PSA 102.25, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4[nH]ccc4c3)cn3ccnc23)cc1OC
InChIKey: YVIQHDMCBLUPEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.43, ALogP 4.64, HBA 6, HBD 2, PSA 76.47, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cn3ccnc23)cc1OC
InChIKey: IKNAMAHGVHNATR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cnn(C)c4c3)cn3ccnc23)cc1OC
InChIKey: PISOXWXHEGHJBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 400.44, ALogP 4.04, HBA 8, HBD 1, PSA 78.5, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(cnn4C)c3)cn3ccnc23)cc1OC
InChIKey: SAASNVMQQSXUNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.44, ALogP 4.04, HBA 8, HBD 1, PSA 78.5, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cn3ccnc23)cc1OC
InChIKey: TWVGBHPFQROYGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.43, ALogP 3.49, HBA 8, HBD 2, PSA 99.01, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)OCC(=O)N4)cn3ccnc23)cc1OC
InChIKey: IVGJQHCNAWVBPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.43, ALogP 3.49, HBA 8, HBD 2, PSA 99.01, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)NCCO4)cn3ccnc23)cc1OC
InChIKey: QELPVKBQGABXIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.44, ALogP 3.96, HBA 8, HBD 2, PSA 81.94, QED 0.52
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIKey: SVUZADCTXZQBPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 326.36, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.53
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)c1
InChIKey: IJUGKHZKAQRCJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.39, ALogP 4.02, HBA 6, HBD 2, PSA 80.13, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIKey: CTXPQDLOLDSBCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.39, ALogP 4.02, HBA 6, HBD 2, PSA 80.13, QED 0.51
Compound (SMILES): CC1(O)CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIKey: JCRTTZHMBRJNGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.47, ALogP 3.59, HBA 7, HBD 3, PSA 94.37, QED 0.42
Compound (SMILES): CC1(O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: DOVPFYVNKOVWHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.52, ALogP 4.37, HBA 7, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: SBFGJTSNMVBWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.54, ALogP 3.25, HBA 8, HBD 2, PSA 108.28, QED 0.42
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(C4CCOCC4)cc3)c2n1
InChIKey: WZPXYZKKCFFWMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.48, ALogP 4.91, HBA 6, HBD 2, PSA 80.13, QED 0.44
Compound (SMILES): CN(CCO)c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIKey: ZSSHHWNMBCTZSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.46, ALogP 3.44, HBA 7, HBD 3, PSA 94.37, QED 0.4
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCCOCC4)cc3)c2n1
InChIKey: MUBBHSMQBJBMMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.5, ALogP 4.24, HBA 7, HBD 2, PSA 83.37, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CCOCC1
InChIKey: KESHFIRTFRBXCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.5, ALogP 3.86, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): CCCN[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZPVPORQSKRMVEP-NEPJUHHUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 175.27, ALogP 2.54, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCCN[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPVPORQSKRMVEP-NWDGAFQWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 175.27, ALogP 2.54, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: KBGQMCZGPVMLEB-DIBLIPFTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.6, ALogP 5.12, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: KBGQMCZGPVMLEB-YJIPECKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.6, ALogP 5.12, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)C1CC1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-PGJPKGLCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: HUIZNJVXOSCZJU-UXLOVFDUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: XXFDUBQKUBCCOE-DIBLIPFTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-DIBLIPFTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-YJIPECKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1
InChIKey: CODRRTHDNKXPKO-QGOAFFKASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.42, ALogP 4.76, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1cc(-c2ccc(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: QQCZDUGRRKGNPC-OZXSUGGESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.63, ALogP 7.13, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): CC[C@H](CC(=O)O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIKey: WBBGKTVNXAOMAX-NLFFAJNJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.62, ALogP 7.13, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): COc1cc(-c2ccc(COc3cc([C@H](C)CC(=O)O)ccn3)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: DSKCNYNNKKGAPM-KOSHJBKYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.59, ALogP 6.74, HBA 5, HBD 1, PSA 81.54, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: PCSBJXFXNFHEQS-XYFQYJLHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 517.64, ALogP 7.45, HBA 4, HBD 1, PSA 68.65, QED 0.34
Compound (SMILES): COc1cc(-c2ccc(COc3cc4c(cn3)CC[C@]43C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIKey: LANLVVCVNZPMJZ-OBFLODNTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.61, ALogP 6.45, HBA 5, HBD 1, PSA 81.54, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)cc2[C@H](OC)C(C)(C)C)c(F)cn1
InChIKey: RZTLKFPSCIVFLI-ZTOMLWHTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.62, ALogP 6.57, HBA 6, HBD 1, PSA 90.77, QED 0.3
Compound (SMILES): COc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@H](OC)C(C)(C)C)c(F)cn1
InChIKey: GQSWMVKSEBWUCW-IGYGKHONSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 521.63, ALogP 6.89, HBA 5, HBD 1, PSA 77.88, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(COc3cc4c(cn3)CC[C@]43C[C@H]3C(=O)O)cc2[C@H](OC)C(C)(C)C)c(F)cn1
InChIKey: MYILAFWHXVAILX-VZPHFUHGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in mouse A9 cells assessed as inositol phosphate accumulation using [myo-3H]inositol after 1 hr by scintillation counting in presence of 0.3% human serum albumin
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.6, ALogP 5.89, HBA 6, HBD 1, PSA 90.77, QED 0.4
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCO)[C@H]2CC(=O)O
InChIKey: WRWOMSRWLFSAGX-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse brain CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 5.37, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCC(=O)O)[C@H]2CO
InChIKey: HJMNQQXEECLHNG-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse brain CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 5.37, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCOC(=O)C[C@@H]21
InChIKey: RJVNXLPQGZEUNJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse brain CB2 receptor expressed in HEK293 cells
Measurement: Ki = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)OC[C@@H]21
InChIKey: SRGGKSCKXPVHRW-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse brain CB2 receptor expressed in HEK293 cells
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC(=O)O/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1
InChIKey: GSXNABRCKCRBSO-YCCAXDBOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: FVVYATOWQXNKDP-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 2.5 uM A23187 ionophore
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.73, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): O=C1Nc2c(F)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: BOIJNMYEWBACOV-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 2.5 uM A23187 ionophore
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): COc1cccc(NC[C@H](F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIKey: GAQWKARFCURWKO-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.2, ALogP 6.17, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(C=O)c(O)ccc3c2)c1
InChIKey: WXSWAZIIQXYJAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CN1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: AIQJUHLNDAWJNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Binding affinity to human polyhisitdine-tagged/puritin-fused IRE1 by surface plasmon resonance analysis
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 259.26, ALogP 1.3, HBA 5, HBD 1, PSA 70.75, QED 0.62
Compound (SMILES): Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: RGGFUBMUOVFZEF-LDRVEFRDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 3.09, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12
InChIKey: BFYXRLSWPIICCT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.09, HBA 5, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: OPOQSWDNJPCXKP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.56, ALogP 4.82, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Br)c2)c2ccccc2c1O
InChIKey: QRNTXTIRONJKOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2Br)c2ccccc2c1O
InChIKey: OPNBHESGDUNSCO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cc3ccccc3s2)c2ccccc2c1O
InChIKey: QANMHVCREHLFPI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.54, ALogP 4.74, HBA 6, HBD 3, PSA 103.7, QED 0.29
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
InChIKey: KLSYTKGODWWAFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 501.53, ALogP 5.47, HBA 5, HBD 3, PSA 103.7, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O
InChIKey: QZODJHCTWWKMRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.54, ALogP 5.45, HBA 6, HBD 3, PSA 112.93, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1O
InChIKey: IAZITAFETOAICY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 473.58, ALogP 3.2, HBA 6, HBD 3, PSA 110.18, QED 0.36
Compound (SMILES): O=C(O)CSc1cc(NC(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WGECEUMJFKYEIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 45080 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.3, ALogP 4.74, HBA 4, HBD 3, PSA 86.63, QED 0.4
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: KWOGXXULKCPPGD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 437.93, ALogP 4.32, HBA 5, HBD 3, PSA 103.7, QED 0.38
Compound (SMILES): O=C(O)CSc1cc(CNS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: VCEMSHYQQJQCOX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.48, ALogP 3.2, HBA 5, HBD 3, PSA 103.7, QED 0.52