lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(O)C(=O)C[C@]2(C)[C@H]3CCc4cocc4[C@]3(CO)CCC12O
InChIKey: YJYCGDAWLMWZRS-WUDVTJOCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 332.4, ALogP 2.41, HBA 5, HBD 3, PSA 90.9, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)C(=O)O
InChIKey: FPIZUBHJQMKCPU-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccccc21)C(=O)O
InChIKey: UFQHMZVWLNAKFG-ZDUSSCGKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 71.33, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(Br)ccc21)C(=O)O
InChIKey: CDRAIXPUDIEYIM-ZDUSSCGKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 367.24, ALogP 3.02, HBA 3, HBD 2, PSA 71.33, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(N)ccc21)C(=O)O
InChIKey: PDQSAWADAMZWSE-ZDUSSCGKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 25820 nM (pChEMBL 4.590000152587891)
Descriptors: MW 303.36, ALogP 1.84, HBA 4, HBD 3, PSA 97.35, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3ccccc3)ccc21)C(=O)O
InChIKey: WMYNSUOIPBOTFG-IBGZPJMESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 364.45, ALogP 3.92, HBA 3, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cccnc3)ccc21)C(=O)O
InChIKey: WXPABXLXKKGPPO-SFHVURJKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 365.43, ALogP 3.32, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21)C(=O)O
InChIKey: AFTDNGSNOSIHDJ-QHCPKHFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 414.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21)C(=O)O
InChIKey: JXQFAJCQNUDILH-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 493.59, ALogP 4.21, HBA 5, HBD 3, PSA 117.5, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(NC(=O)c3ccnc4ccccc34)ccc21)C(=O)O
InChIKey: KHUHNZVCIOGJOW-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 55070 nM (pChEMBL 4.260000228881836)
Descriptors: MW 458.52, ALogP 4.06, HBA 5, HBD 3, PSA 113.32, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cccc4cnccc34)ccc21)C(=O)O
InChIKey: FWVBWBMKLVJMRP-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cncc4ccccc34)ccc21)C(=O)O
InChIKey: PWNHVKLDQYVVFM-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(Nc3ccc4cnccc4c3)ccc21)C(=O)O
InChIKey: XQQGVGHKCUWNGM-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.51, ALogP 4.55, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)c1
InChIKey: LNURSLQGEDQYRP-NRFANRHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.52, ALogP 3.45, HBA 5, HBD 3, PSA 109.66, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(N(Cc3ccnc4ccccc34)Cc3ccnc4ccccc34)ccc21)C(=O)O
InChIKey: WXAUQQCCXVEEJZ-XIFFEERXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 585.71, ALogP 6.56, HBA 6, HBD 2, PSA 100.35, QED 0.18
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIKey: KKPUOVKCOJKCAW-QHCPKHFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 4.56, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIKey: HQQKJWIPKUANMH-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 4.38, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)c1nn[nH]n1
InChIKey: MHNQUODQQGVIFY-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.52, ALogP 4.27, HBA 6, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): O=C(O)CNC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIKey: ISALHTCQJORZRQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 3.06, HBA 4, HBD 2, PSA 84.22, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)C(=O)O
InChIKey: WOEBDBHQIKUGLD-AWEZNQCLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 3.45, HBA 4, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)C(=O)O
InChIKey: VGOGNRGQTBVDBX-QHCPKHFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 4.08, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): O=C(Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PSQPFBXZPKGBLR-VWLOTQADSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.51, ALogP 4.67, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CC(C)C[C@@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)C(=O)O
InChIKey: FPIZUBHJQMKCPU-JOCHJYFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21
InChIKey: KKPUOVKCOJKCAW-HSZRJFAPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 4.56, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21
InChIKey: AXHVLXSWTXVPKP-DEOSSOPVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 5.17, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21
InChIKey: YCBOHNZIWXUYKT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.4, ALogP 3.66, HBA 3, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21)C(=O)O
InChIKey: XDIVZQNPGJHPQC-DEOSSOPVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 4.69, HBA 3, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21)C(=O)O
InChIKey: AFTDNGSNOSIHDJ-HSZRJFAPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cccc4ccccc34)ccc21
InChIKey: AXHVLXSWTXVPKP-XMMPIXPASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 5.17, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(-c3cnc4ccccc4c3)cc21)C(=O)O
InChIKey: AENWETPMVZWEED-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(-c3cccc4ccccc34)cc21)C(=O)O
InChIKey: DCSVOYCZGSFPHA-QHCPKHFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(-c3cncc4ccccc34)cc21)C(=O)O
InChIKey: DSGAQGFOWYUCLM-QFIPXVFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as potentiation of NT(8-13) peptide-induced change in intracellular Ca2+ level preincubated for 45 mins by FLIPR assay
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.49, ALogP 4.47, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC1(C)OCC([C@]2(C)C=C3CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@@]4(C)[C@@H]3CC2)O1
InChIKey: RFVIIASIYASSNN-GYSKWBESSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 7165 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.55, ALogP 4.05, HBA 4, HBD 2, PSA 58.92, QED 0.71
Compound (SMILES): Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: FFCNNVPWBLBJBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.83, ALogP 3.93, HBA 6, HBD 2, PSA 88, QED 0.72
Compound (SMILES): CC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: VZTZARIZPILSTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 388.88, ALogP 4.75, HBA 6, HBD 2, PSA 88, QED 0.63
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: QHYCZHZMOWPWPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 374.85, ALogP 4.19, HBA 6, HBD 2, PSA 88, QED 0.67
Compound (SMILES): CCCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: ADCHOQAYGTVXGG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 2447 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.88, ALogP 4.58, HBA 6, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1
InChIKey: QXVKNAPSFPPHOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.86, ALogP 4.5, HBA 6, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: CJQFUKZLNADPJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.84, ALogP 4.44, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: XEODLWARLLOIBQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 380.84, ALogP 4.44, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccco2)n1
InChIKey: VHQBUZKPUOSPOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 18755 nM (pChEMBL 4.730000019073486)
Descriptors: MW 310.31, ALogP 2.81, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(F)c3)nc(C3CC3)n2)cc1
InChIKey: VFIFVGCWAGBBAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 364.38, ALogP 3.93, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: NYCUHTHGIQZFPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 352.37, ALogP 3.61, HBA 5, HBD 2, PSA 88, QED 0.7
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccoc2)n1
InChIKey: QCULFLLYTWNAFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.34, ALogP 3.06, HBA 6, HBD 2, PSA 101.14, QED 0.72
Compound (SMILES): O=C(O)Cc1ccc(CNc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: PPPWGCVQMNAKQA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 2282 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.86, ALogP 4.31, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(CNc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: XVPFCANOIMFWMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.86, ALogP 4.31, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(Oc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: YBHOYVMHRZSBOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.82, ALogP 4.49, HBA 5, HBD 1, PSA 85.2, QED 0.68
Compound (SMILES): Cc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: CDUWCDYMMNSSRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 346.8, ALogP 4, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: WFNMVNPOFWVWOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.83, ALogP 4.26, HBA 6, HBD 2, PSA 88, QED 0.71
Compound (SMILES): CCc1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SGGNPTUVTKPFQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.81, ALogP 4.7, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC(C)c1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: DZUJRAMWYSUHJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.85, ALogP 4.82, HBA 6, HBD 2, PSA 88, QED 0.67
Compound (SMILES): CC(C)c1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SELHABDMVACUOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 8815 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.83, ALogP 5.26, HBA 5, HBD 1, PSA 50.7, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: HQJJTHYXAGWJCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.81, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: ZRWFGBVIZLFFQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 366.81, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): O=C1CCC(NC2=NC(C3CC3)NC(c3cccc(Cl)c3)=N2)CN1
InChIKey: ZCFYVQURNAPQPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 345.83, ALogP 1.65, HBA 5, HBD 3, PSA 77.88, QED 0.78
Compound (SMILES): O=C1NCCN1c1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: LLCVVPCDYQLOKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.88, ALogP 4.34, HBA 5, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: LSISWCNURZLKQY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 368.82, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.68
Compound (SMILES): CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: RCYLJCYBPIGHQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.8, ALogP 4.2, HBA 5, HBD 2, PSA 88, QED 0.71
Compound (SMILES): CCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: SMVBYJRCWJZOBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.8, ALogP 4.37, HBA 5, HBD 1, PSA 74.49, QED 0.77
Compound (SMILES): CCc1nc(Nc2ccc(CC#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: LQNZLLWTKCWUTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.82, ALogP 4.56, HBA 5, HBD 1, PSA 74.49, QED 0.73
Compound (SMILES): CCc1nc(Nc2ccc(-c3nnn[nH]3)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: ULENRHZGXAXFRB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.83, ALogP 3.68, HBA 7, HBD 2, PSA 105.16, QED 0.55
Compound (SMILES): CCc1nc(Nc2ccc(Cc3nnn[nH]3)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: DOBHPJRTDQGOOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.85, ALogP 3.6, HBA 7, HBD 2, PSA 105.16, QED 0.52
Compound (SMILES): CCc1nc(Nc2ccc(NS(N)(=O)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: PSVAWYNDLILVRD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.88, ALogP 3.11, HBA 6, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CCc1nc(Nc2ccc(C(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: OFISQNBGNCPVKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.85, ALogP 4.69, HBA 5, HBD 2, PSA 88, QED 0.64
Compound (SMILES): CCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: FTDOHRLSQMMQMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B
Measurement: IC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.88, ALogP 4.86, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SIQFAEIXTGZXDF-LBBUGJAGSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Partial agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 933.13, ALogP -1.79, HBA 10, HBD 13, PSA 375.79, QED 0.03
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(-c4cccnc4)cc3)o2)cc1
InChIKey: OSKPTBJTSBEKJH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.87, ALogP 6.51, HBA 4, HBD 0, PSA 43.85, QED 0.35
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(C4C=CCNC4)cc3)o2)cc1
InChIKey: GTLIFCLVWKLWKI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.9, ALogP 5.7, HBA 4, HBD 1, PSA 42.99, QED 0.45
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc([C@H]4CNCCO4)cc3)o2)cc1
InChIKey: VOXIZJRMQQYLLS-JOCHJYFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.89, ALogP 5.11, HBA 5, HBD 1, PSA 52.22, QED 0.51
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc([C@@H]4CNCCO4)cc3)o2)cc1
InChIKey: VOXIZJRMQQYLLS-QFIPXVFZSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.89, ALogP 5.11, HBA 5, HBD 1, PSA 52.22, QED 0.51
Compound (SMILES): FC1(c2ccc(-n3ccnc3-c3ccc(-c4ccc(Cl)cc4)o3)cc2)CCNCC1
InChIKey: BPDRSYOIAMRYHS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.9, ALogP 6, HBA 4, HBD 1, PSA 42.99, QED 0.44
Compound (SMILES): OC1(c2ccc(-n3ccnc3-c3ccc(-c4ccc(Cl)cc4)o3)cc2)CCNCC1
InChIKey: VUGGMXYOWPIBND-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 419.91, ALogP 5.02, HBA 5, HBD 2, PSA 63.22, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(C4(F)CCNCC4)cc3)o2)cc1
InChIKey: SLXIIOZKZIKSPV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.47, ALogP 5.22, HBA 5, HBD 1, PSA 66.78, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(C4(O)CCNCC4)cc3)o2)cc1
InChIKey: DJUWCEOXGPITNM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.48, ALogP 4.24, HBA 6, HBD 2, PSA 87.01, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUUHFFDJYXVUIE-ZUIOIVFHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1341.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: GXEWWEPRKCMGJF-WPMUBMLPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 835.06, ALogP -1.56, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HPJGEESDHAUUQR-SKGSPYGFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Partial agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1018.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3080.42
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O
InChIKey: OMNJRQNCWHCCBZ-BULWIKRESA-N
Target: Taste receptor type 2 member 31 (SINGLE PROTEIN), Homo sapiens
UniProt: P59538
Assay: Antagonist activity at human TAS2R31 expressed in HEK-293T cells stably expressing Galpha16gust44 assessed as inhibition receptor response to saccharin by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.51, ALogP 5.14, HBA 3, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC/C(C)=C/C(=O)O)C(C)=CC[C@H]2C1(C)C
InChIKey: JAOSZJFNMXPMLX-BULWIKRESA-N
Target: Taste receptor type 2 member 31 (SINGLE PROTEIN), Homo sapiens
UniProt: P59538
Assay: Antagonist activity at human TAS2R31 expressed in HEK-293T cells stably expressing Galpha16gust44 assessed as inhibition receptor response to saccharin by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.51, ALogP 5.14, HBA 3, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CCIUYVYJAAKTQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.93, ALogP 5.49, HBA 4, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)ccc1F
InChIKey: OUWDXFYSGLSYMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 527.52, ALogP 5.15, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(Cl)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YNARTJIMGKSGFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 564.39, ALogP 6, HBA 4, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1F
InChIKey: XCCVLMJETQIWTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 543.51, ALogP 4.85, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1OC
InChIKey: CDECHYVRWZULGT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 555.55, ALogP 4.72, HBA 6, HBD 2, PSA 106.62, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: FXQXTJOLQTVXEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.55, ALogP 4.72, HBA 6, HBD 2, PSA 106.62, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2c(c1)OCCO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OCKHIIBHALEUHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.53, ALogP 4.47, HBA 6, HBD 2, PSA 106.62, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2c(c1)OCO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WTGHFNIHIPUBOT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 539.51, ALogP 4.43, HBA 6, HBD 2, PSA 106.62, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1cccs1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WBZIIAKBHYXQRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.53, ALogP 4.76, HBA 5, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccsc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WEUDJJMOAGYQGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.53, ALogP 4.76, HBA 5, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccco1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JPMSKMGJQNHBDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.46, ALogP 4.29, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccoc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YMXYRAPJKALAMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 485.46, ALogP 4.29, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-n1ccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QEMHPLPIJMLQHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.46, ALogP 3.22, HBA 6, HBD 2, PSA 105.98, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2cc[nH]c2c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JCUYVMYIZDQZHG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 534.54, ALogP 5.18, HBA 4, HBD 3, PSA 103.95, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1cc2ccccc2s1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BAWMELZRCOBQJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 551.59, ALogP 5.91, HBA 5, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UTCUPHPBDBGGRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.53, ALogP 4.62, HBA 4, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1CCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RIAOSFQDWAYFMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 523.55, ALogP 4.82, HBA 4, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HKZMRVSAAWOJAE-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 521.54, ALogP 5.2, HBA 4, HBD 2, PSA 88.16, QED 0.4