lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: UUAAHYNWZKQZBM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 483.52, ALogP 4.02, HBA 7, HBD 0, PSA 90.73, QED 0.37
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(Br)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: IHMURDCDXOXWMX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 504.34, ALogP 4, HBA 6, HBD 0, PSA 81.5, QED 0.38
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(-c5nccs5)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: GMPIBFRBEGPUHY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.56, ALogP 4.36, HBA 8, HBD 0, PSA 94.39, QED 0.32
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(-c5ccncc5)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: NIKUASQUBIYITJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 502.53, ALogP 4.3, HBA 7, HBD 0, PSA 94.39, QED 0.32
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ncccc3c2=O)cc1
InChIKey: OBSXIRUUXCKNBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 484.51, ALogP 3.42, HBA 8, HBD 0, PSA 103.62, QED 0.37
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc4c(cnn4C)c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1
InChIKey: AIVOTVAEILDESY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 463.5, ALogP 3.42, HBA 7, HBD 0, PSA 90.09, QED 0.38
Compound (SMILES): CCCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: HIUZJGAIVBIICC-XZWHSSHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.76, ALogP 3.88, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): CCCN(C)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: FTGGFUUSYBPBCY-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 609.79, ALogP 4.23, HBA 6, HBD 2, PSA 116.25, QED 0.27
Compound (SMILES): CCCN(C)C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: UXVGDRJUQQIKEZ-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 639.82, ALogP 4.23, HBA 7, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): CCCN(C)C(=O)c1cc(NC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: NIPBMFGYDVDWRN-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 157.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 638.83, ALogP 4.27, HBA 7, HBD 3, PSA 128.28, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: DKUSRMFFDFERMC-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 637.84, ALogP 5.01, HBA 6, HBD 2, PSA 116.25, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: NTWNLXASNQVVHI-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 623.77, ALogP 3.22, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCN(C)CC3)c2)cc1
InChIKey: FFUQTZJJXUSBIZ-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 636.81, ALogP 3.13, HBA 7, HBD 2, PSA 119.49, QED 0.3
Compound (SMILES): COC[C@@H]1C[C@@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OYZOUBMNHVIJTE-WVVLTDOBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 667.83, ALogP 2.97, HBA 8, HBD 3, PSA 145.71, QED 0.22
Compound (SMILES): NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: UAQQVOLUJKQMGC-GMAHTHKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.64, ALogP 2.16, HBA 6, HBD 2, PSA 91.56, QED 0.56
Compound (SMILES): NCCCCN(C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: UAQQVOLUJKQMGC-GGAORHGYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.64, ALogP 2.16, HBA 6, HBD 2, PSA 91.56, QED 0.56
Compound (SMILES): NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: RBVVREZHHVXSTH-BDYUSTAISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.7, ALogP 3.32, HBA 6, HBD 2, PSA 91.56, QED 0.43
Compound (SMILES): NCCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: MNNBALJLXVSZMB-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.73, ALogP 3.38, HBA 7, HBD 2, PSA 91.56, QED 0.43
Compound (SMILES): NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: KTFBAOCDATULSJ-GMAHTHKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.09, ALogP 2.82, HBA 6, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): NCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: XQGSBOFMVILXJJ-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 436.6, ALogP 3.01, HBA 5, HBD 3, PSA 86.52, QED 0.55
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: KSIMBQNDIBGKTO-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.41, ALogP 5.63, HBA 5, HBD 2, PSA 88.49, QED 0.31
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(F)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: KGXUYHBAURWZMJ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(C)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: JDORRWMUAYXTNT-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 484.99, ALogP 5.28, HBA 5, HBD 2, PSA 88.49, QED 0.34
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3C(F)(F)F)c3ccccc3)[nH]c2cc1C
InChIKey: CMDSJCQVWKKDCI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.96, ALogP 5.99, HBA 5, HBD 2, PSA 88.49, QED 0.28
Compound (SMILES): COc1cc(-n2cnnc2)cc(Cl)c1C(=O)NC[C@@H](c1ccccc1)c1nc2cc(C)c(C)cc2[nH]1
InChIKey: HQBXONCZYNQXOV-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 500.99, ALogP 4.98, HBA 6, HBD 2, PSA 97.72, QED 0.33
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)n1
InChIKey: ROGMQNZMQLOXHY-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 519.44, ALogP 5.94, HBA 5, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3F)[nH]c2cc1C
InChIKey: BYYAUHMMRCCKIM-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccc(F)c3)[nH]c2cc1C
InChIKey: DODKGSWLLGLPMY-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccc(F)cc3)[nH]c2cc1C
InChIKey: VJIXRSBZGUCQAV-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.95, ALogP 5.11, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C
InChIKey: BNYOBGUOAGYRBI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.95, ALogP 4.37, HBA 6, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): COC[C@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OYZOUBMNHVIJTE-PPYDQSFFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 667.83, ALogP 2.97, HBA 8, HBD 3, PSA 145.71, QED 0.22
Compound (SMILES): COC[C@@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OYZOUBMNHVIJTE-JIYSQGDMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 667.83, ALogP 2.97, HBA 8, HBD 3, PSA 145.71, QED 0.22
Compound (SMILES): COC[C@H]1C[C@@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OYZOUBMNHVIJTE-MMJPGJBOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 667.83, ALogP 2.97, HBA 8, HBD 3, PSA 145.71, QED 0.22
Compound (SMILES): Cc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)c2)n1
InChIKey: PQWSVCGBIGOYSI-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 662.81, ALogP 3.8, HBA 8, HBD 3, PSA 153.28, QED 0.17
Compound (SMILES): COCc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)c2)n1
InChIKey: HHXJZWDJGXHYIY-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 692.84, ALogP 4.15, HBA 9, HBD 2, PSA 151.51, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: RAZUIBQFZPXOLC-UZNNEEJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 676.84, ALogP 4.62, HBA 8, HBD 2, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: VYTQZAGDUBREEP-QWOOXDRHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease by fluorometric assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 690.86, ALogP 4.93, HBA 8, HBD 2, PSA 142.28, QED 0.18
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4cc(C)c(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: XNRMGZOBNAJOGX-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Determination of Inhibitory Activity Against Factor IXa: Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate and propagate fibrin formation and subsequently protect fibrin from premature degradation. Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki > 28890 nM (pChEMBL 4.539000034332275)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki = 2798 nM (pChEMBL 5.550000190734863)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cnc4[nH]c(C)cc4c3)c(Cl)c2)n1
InChIKey: XOUKLLHCTCVPNS-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki > 28890 nM (pChEMBL 4.539000034332275)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki > 28890 nM (pChEMBL 4.539000034332275)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cc(=O)c4c(C)ccc(F)c4[nH]3)c(Cl)c2)n1
InChIKey: AUHXVFKDJULTCK-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki > 28890 nM (pChEMBL 4.539000034332275)
Descriptors: MW 568.41, ALogP 5.87, HBA 5, HBD 2, PSA 92.67, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4c(C)ccc(F)c4n3)c(Cl)c2)n1
InChIKey: FVHANSCTSMEQER-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using fluorescent peptide nAcetyl-KPR-AFC as substrate
Measurement: Ki > 28890 nM (pChEMBL 4.539000034332275)
Descriptors: MW 552.41, ALogP 6.58, HBA 5, HBD 1, PSA 72.7, QED 0.26
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccccc1C)C(C)=O
InChIKey: YEWJDPZUIGPDFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.42, ALogP 2.63, HBA 5, HBD 0, PSA 72.27, QED 0.71
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C(C)=O
InChIKey: FOHCVERSZXEQDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.42, ALogP 2.63, HBA 5, HBD 0, PSA 72.27, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSC[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CS[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(N)=O
InChIKey: URXBPDRUVWECDR-SKNUWGJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of fluorescently-labeled-TZ14011 from CXCR4 in human Jurkat cells incubated for 30 mins by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3681.41
Compound (SMILES): Cc1cccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1
InChIKey: RRARRNONYCUSSU-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.66, ALogP 5.27, HBA 5, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UQGTYRFJDKOVEQ-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 646.63, ALogP 5.98, HBA 5, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: JALAOUUCVOKBPN-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 608.66, ALogP 4.97, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FNZSGFQIFDARNI-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 503.52, ALogP 3.47, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZOJDYOZPKASTGU-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.49, ALogP 4.42, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LEBSKWHJIWIROM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 490.52, ALogP 4.81, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CCCCCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CZHCINKNKMAMFO-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.55, ALogP 5.2, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CCCCCCOc1cc(C(C)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YFNUARUHUDBNGY-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.61, ALogP 5.69, HBA 4, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): CC(C)COc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JLZUTOBQHBYPQD-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.52, ALogP 4.67, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CC(C)CCOc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JZQBEQCKYQXWBJ-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.55, ALogP 5.06, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RMIMDDNLJHJWMV-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 502.53, ALogP 4.96, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YAHNYLHLVBTIGO-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 516.56, ALogP 5.35, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PIWZRMSKHHJFKX-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 524.54, ALogP 5.21, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1OCc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PASMYBFQAZZAIR-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.53, ALogP 5.35, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): CCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GKFCVBQQNUGUOA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.59, ALogP 5.53, HBA 4, HBD 2, PSA 75.27, QED 0.25
Compound (SMILES): CCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PDCSEXQVWIDYNE-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 520.61, ALogP 5.92, HBA 4, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): CCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SMFAQDNMOWGBSL-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 534.64, ALogP 6.31, HBA 4, HBD 2, PSA 75.27, QED 0.19
Compound (SMILES): CC(C)CCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GHYIYWSZXUZKRO-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.61, ALogP 5.77, HBA 4, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WIAXFFNFTIOWHI-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 NADA-induced activation by FLIPR assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 518.6, ALogP 5.67, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-HNNXBMFYSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-OAHLLOKOSA-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: STBGZBZTNDOOCG-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 540.6, ALogP 5.93, HBA 4, HBD 2, PSA 75.27, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ADRFTGFMFLEDRL-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 575.05, ALogP 6.58, HBA 4, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2ccnn2-c2ccccc2)cc1Cl
InChIKey: WLMCTOBMFJPCQP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.31, ALogP 3.38, HBA 4, HBD 3, PSA 114.4, QED 0.41
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2cccn2-c2ccccc2)cc1Cl
InChIKey: CVROYKIOIYVWGI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.32, ALogP 3.99, HBA 3, HBD 3, PSA 101.51, QED 0.41
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
InChIKey: BCQSEFIOHSNABX-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.35, ALogP 3.55, HBA 3, HBD 3, PSA 99.82, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@H]2CCCN2c2ccccc2)cc1Cl
InChIKey: BCQSEFIOHSNABX-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.35, ALogP 3.55, HBA 3, HBD 3, PSA 99.82, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)OCc2ccccc2)cc1Cl
InChIKey: YOXYQRSJPPMEJG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.27, ALogP 3.69, HBA 3, HBD 3, PSA 105.81, QED 0.52
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@@H](C)c2ccccc2)cc1Cl
InChIKey: PEMUPQXTGRRHPC-NSHDSACASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.32, ALogP 3.83, HBA 2, HBD 4, PSA 108.61, QED 0.43
Compound (SMILES): COc1ccc(C2CCCN2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: CXBJQMTTWNLFSY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.38, ALogP 4.32, HBA 3, HBD 3, PSA 109.05, QED 0.44
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@H]2CCc3ccccc32)cc1Cl
InChIKey: RIXVBKVNCRGTKJ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.33, ALogP 3.75, HBA 2, HBD 4, PSA 108.61, QED 0.43
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)N[C@H]2CCCc3ccccc32)cc1Cl
InChIKey: HUJGZCRWHCDGCX-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.35, ALogP 4.14, HBA 2, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(C)cc2)cc1Cl
InChIKey: PBOBULCZNUVQFB-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.38, ALogP 3.86, HBA 3, HBD 3, PSA 99.82, QED 0.46
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)cc1Cl
InChIKey: WDSDCADUXDBTFF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.8, ALogP 4.21, HBA 3, HBD 3, PSA 99.82, QED 0.44
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(F)cc2)cc1Cl
InChIKey: VLUDMIQMJKXOMK-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.34, ALogP 3.69, HBA 3, HBD 3, PSA 99.82, QED 0.46
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: KDSDJZJPLCLBLB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.35, ALogP 4.57, HBA 3, HBD 3, PSA 99.82, QED 0.4
Compound (SMILES): COc1ccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: PYWXOJOVUASRCD-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): COc1cccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
InChIKey: XCMIRMNZMAETLZ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@H](O)CN2c2ccccc2)cc1Cl
InChIKey: ONWRXUHMPCGBDB-YJBOKZPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.35, ALogP 2.52, HBA 4, HBD 4, PSA 120.05, QED 0.4
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@@H](O)CN2c2ccccc2)cc1Cl
InChIKey: ONWRXUHMPCGBDB-QAPCUYQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.35, ALogP 2.52, HBA 4, HBD 4, PSA 120.05, QED 0.4
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)N(c2ccccc2)C1
InChIKey: IZAZMKRRWGQPGM-APWZRJJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.38, ALogP 3.18, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@H](c3ccccc3)CN2c2ccccc2)cc1Cl
InChIKey: PEVPVBPKLSWPED-RDPSFJRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.45, ALogP 4.95, HBA 3, HBD 3, PSA 99.82, QED 0.31
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2c2ccccc2)cc1Cl
InChIKey: VHNFIXHOLBUZDE-URXFXBBRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 540.45, ALogP 4.61, HBA 4, HBD 3, PSA 109.05, QED 0.3
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl
InChIKey: GNFFCOREKIKKBF-DHLKQENFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 554.48, ALogP 4.75, HBA 4, HBD 3, PSA 109.05, QED 0.27
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl
InChIKey: GNFFCOREKIKKBF-RDGATRHJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 554.48, ALogP 4.75, HBA 4, HBD 3, PSA 109.05, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP absent during reaction by FRET assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1006.27
Compound (SMILES): C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UNYHYLQMAWVCRM-JYIYYJLDSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay
Measurement: Ki = 467.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 893.11, ALogP -4.05, HBA 14, HBD 15, PSA 393.67, QED 0.04
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCC2
InChIKey: HDDUENAEAFHQIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 274.32, ALogP 3.97, HBA 3, HBD 0, PSA 26.93, QED 0.48