lovingscience/chembl-v37-raw-activities huggingface dataset:
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 19416 nM (pChEMBL 4.710000038146973)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
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 full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 441.5, ALogP 3.86, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)O)C2=O)cc(OC)c1OC
InChIKey: JTBUMIDWZWHPHA-NQWOSTQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 21.47 nM (pChEMBL 7.670000076293945)
Descriptors: MW 2290.79
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O)cc(OC)c1OC
InChIKey: UYYFSAYTJHQCKJ-SNJMGREUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 9.69 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1911.37
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: NAZPPIPSJUCMAI-GGQJSIIWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 10.32 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1464.76
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(=O)O)C(C)C)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: IXSUYJGJHMRPNB-LZPMYQHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 27.32 nM (pChEMBL 7.559999942779541)
Descriptors: MW 2062.5
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: RFSDKFBYYCHXSF-QXXDMJPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 12.27 nM (pChEMBL 7.909999847412109)
Descriptors: MW 3415.19
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: RWNKNDBSFFMYLR-FFAHUNIMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2818.51
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)C(C)C)C2=O)cc(OC)c1OC
InChIKey: LWJRZMFKJXXHGW-YOTKAZDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 12.96 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1855.36
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: PHKMWKWTHXWZLN-GENNJICVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3259.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: PWTRAIAVXRQYHQ-QDNSEPHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 28.43 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1549.87
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: HZFJQBUUXZYDBD-LGIDIJRNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 30.33 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1609.92
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: LKASSMVPOODRNL-PBFRATGOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 23.78 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1682.03
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: LPWQYVIMWOVNJE-BAXQJZDKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1712.05
Compound (SMILES): CCCN[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZPVPORQSKRMVEP-NEPJUHHUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 95593 nM (pChEMBL 4.019999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 96648 nM (pChEMBL 4.010000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 2137 nM (pChEMBL 5.670000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 1312 nM (pChEMBL 5.880000114440918)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
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), 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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1
InChIKey: FUEZSZJJSDLMRN-VGOFMYFVSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.76, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)c(OC)c1
InChIKey: MPLUGPILQHXGHI-VGOFMYFVSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 299.3, ALogP 3.34, HBA 3, HBD 1, PSA 47.56, QED 0.88
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 in human MCF7 cells assessed as inhibition of MDM2-p53 interaction
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): CCCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OCCC)c1
InChIKey: XSJIWUVNYJFFLV-WOJGMQOQSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.86, ALogP 5.41, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC(C)C)c1
InChIKey: VZQFGBFUSPRCBB-GIJQJNRQSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.86, ALogP 5.41, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1
InChIKey: YZPLPXZLSYTSKI-GIJQJNRQSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.86, ALogP 5.41, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(C#N)cc2)c1
InChIKey: LLSBRTZYMQTJQD-UFFVCSGVSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.84, ALogP 5.38, HBA 3, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3cc(F)ccc32)c(-c2ccc(C#N)cc2)c1
InChIKey: AJEDPQQOLAMBGS-UFFVCSGVSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.38, ALogP 4.87, HBA 3, HBD 1, PSA 62.12, QED 0.67
Compound (SMILES): COc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1-c1ccc(C#N)cc1
InChIKey: WYGDOPWLZDQSDU-YBFXNURJSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.84, ALogP 5.38, HBA 3, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(Cl)cc2)c1
InChIKey: RWHLXFXLEGZYFD-KEBDBYFISA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.27, ALogP 6.16, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)c(-c2ccc(Cl)cc2)c1
InChIKey: XIVMQIYMSZBYDZ-KEBDBYFISA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 379.82, ALogP 5.65, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(Br)c1
InChIKey: RQRZCRGJJOIQDA-AWNIVKPZSA-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 364.63, ALogP 4.6, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)n3)c(C(C)(C)C)c2)c1
InChIKey: QWXNURSWRDUIAO-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 461.6, ALogP 6.99, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)c3)c(C(C)(C)C)c2)c1
InChIKey: WWNPPQCVBKRBTN-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.61, ALogP 7.6, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@H](F)C(C)(C)C)c1
InChIKey: UNFCNIFUURVHRK-QCDSWUKFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 508.61, ALogP 8.11, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@H](OC)C(C)(C)C)c1
InChIKey: HZGXBBBTYFNUML-HVNZXBJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 520.64, ALogP 7.78, HBA 4, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCO[C@@H](c1cc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)ccc1-c1cc(OC)ccc1F)C(C)(C)C
InChIKey: AAXGNQYETKQKSK-UCGGBYDDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 534.67, ALogP 8.17, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2OCCCC2(C)C)c1
InChIKey: ZWXPILSVQZXXPN-UCGGBYDDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.65, ALogP 7.93, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H](OC)C(C)(C)C)c1
InChIKey: HZGXBBBTYFNUML-SUYBVONHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.64, ALogP 7.78, HBA 4, HBD 1, PSA 64.99, QED 0.28
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
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 CHO cells assessed as luminescence for 20 seconds interval by aequorin assay in presence of 0.01% human serum albumin
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.6, ALogP 5.89, HBA 6, HBD 1, PSA 90.77, QED 0.4
Compound (SMILES): CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: UGUFEFMMJARSLS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.72, ALogP 3.25, HBA 7, HBD 3, PSA 97.9, QED 0.23
Compound (SMILES): CCN(CC)CCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: ZBLOCVNSRAUDSU-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.72, ALogP 2.74, HBA 8, HBD 4, PSA 118.13, QED 0.19
Compound (SMILES): CCN(CC)CCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIKey: GVWWLULWYPPLTA-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 579.16, ALogP 3.39, HBA 8, HBD 4, PSA 118.13, QED 0.18
Compound (SMILES): CN(C)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: KFFHPHUPVZQMDB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.67, ALogP 2.47, HBA 7, HBD 3, PSA 97.9, QED 0.28
Compound (SMILES): NCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: RBDZECKGFOVRHO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 486.64, ALogP 2.25, HBA 7, HBD 4, PSA 120.68, QED 0.24
Compound (SMILES): CN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIKey: BQODWCURNDHCBT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.69, ALogP 2.86, HBA 7, HBD 3, PSA 97.9, QED 0.25
Compound (SMILES): CC(C)N(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIKey: IDSZVHRWDXGSEI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.19, ALogP 4.29, HBA 7, HBD 3, PSA 97.9, QED 0.21
Compound (SMILES): CCN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIKey: OPNCIJXMGWBLBB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.16, ALogP 3.9, HBA 7, HBD 3, PSA 97.9, QED 0.22
Compound (SMILES): CN(CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1)C1CC1
InChIKey: LPPAAGMYJPFRBW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.18, ALogP 4.04, HBA 7, HBD 3, PSA 97.9, QED 0.21
Compound (SMILES): O=C(CCOCCc1cccc(Cl)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCN1CCCCC1
InChIKey: AYZITMUOLMTNQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 575.18, ALogP 4.04, HBA 7, HBD 3, PSA 97.9, QED 0.24
Compound (SMILES): Br.CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc2ccccc12
InChIKey: OTRXCCFHILOHJK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 578.78, ALogP 4.4, HBA 7, HBD 3, PSA 97.9, QED 0.16
Compound (SMILES): CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc2ccccc2c1
InChIKey: BSURVCPNUZUCMK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.78, ALogP 4.4, HBA 7, HBD 3, PSA 97.9, QED 0.16
Compound (SMILES): CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(F)c1
InChIKey: ACBPNLRWLXSYMI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.71, ALogP 3.39, HBA 7, HBD 3, PSA 97.9, QED 0.22
Compound (SMILES): CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(OC)c1
InChIKey: JXQBXKNWQNHKFQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.75, ALogP 3.26, HBA 8, HBD 3, PSA 107.13, QED 0.21
Compound (SMILES): CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1
InChIKey: UKQMXAXNUVODBZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in human H292 cells assessed as accumulation of intracellular cAMP after 1 hr by AlphaScreen assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 563.16, ALogP 3.9, HBA 7, HBD 3, PSA 97.9, QED 0.22
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 99 nM (pChEMBL 7)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain CB1 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=c1oc(-c2cccc([N+](=O)[O-])c2)ns1
InChIKey: QBAZATRGWRVUFN-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 224.2, ALogP 1.67, HBA 6, HBD 0, PSA 86.24, QED 0.57
Compound (SMILES): O=c1oc(-c2ccccn2)ns1
InChIKey: SOQSNWYFTJVMAF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 180.19, ALogP 1.16, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=c1oc(-c2ccc3[nH]ccc3c2)ns1
InChIKey: WRVPWHAZUDPLEQ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.24, ALogP 2.24, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=c1oc(-c2ccccc2C(F)(F)F)ns1
InChIKey: UCAHWVSZDRQADM-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 247.2, ALogP 2.78, HBA 4, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: FFDCTVLUCXNDLA-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.33, ALogP 3.11, HBA 6, HBD 1, PSA 81.43, QED 0.92
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)CCC(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: MXXZEBJOWBKAOL-NXDUIBFMSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.43, ALogP -1.31, HBA 12, HBD 4, PSA 220.04, QED 0.19
Compound (SMILES): Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@H]2CON(C3(C(=O)O)CCC(=O)O3)C2=O)cs1
InChIKey: ZSPXDBNKZMUCRF-JNHCFAHKSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 538.45, ALogP -1.87, HBA 15, HBD 5, PSA 245.2, QED 0.11
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: MPMHBBHMNIUZMW-JRNNHGNASA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 634.58, ALogP -0.41, HBA 14, HBD 5, PSA 258.37, QED 0.12
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: MPMHBBHMNIUZMW-ODMPXSNFSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 634.58, ALogP -0.41, HBA 14, HBD 5, PSA 258.37, QED 0.12