lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1
InChIKey: VCOCWHXPCHSLCR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 25360 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.52, ALogP 4.24, HBA 7, HBD 0, PSA 118.9, QED 0.26
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: PVBAGIVEJCTKCJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 35230 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.55, ALogP 4.16, HBA 6, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: LCADZHCUPJEXRE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.54, ALogP 3.92, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: OVKYZSZLVDTHKH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 543.6, ALogP 3.83, HBA 7, HBD 0, PSA 109.9, QED 0.31
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UCWKCLHVZCVSBA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 541.59, ALogP 3.58, HBA 7, HBD 0, PSA 109.9, QED 0.34
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CASABOSNGORYTE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 588.6, ALogP 3.74, HBA 9, HBD 0, PSA 153.04, QED 0.2
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1
InChIKey: UQOJNCHXJJXUKI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 586.58, ALogP 3.49, HBA 9, HBD 0, PSA 153.04, QED 0.22
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CZAITDMWZVDELI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 558.62, ALogP 3.41, HBA 8, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): Nc1cccc(S(=O)(=O)n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: ZBOLCPDDSOIZIV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 556.6, ALogP 3.17, HBA 8, HBD 1, PSA 135.92, QED 0.34
Compound (SMILES): O=C(NCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccc2ccccc2c1
InChIKey: ABRKOZFHEAEXMY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 497.58, ALogP 4.19, HBA 5, HBD 2, PSA 97.27, QED 0.33
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccc2ccccc2c1
InChIKey: UBPBISCOTKRJFK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 25030 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.63, ALogP 4.88, HBA 5, HBD 0, PSA 79.69, QED 0.3
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccccc1
InChIKey: IAGHDLCVRWCEJP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 17270 nM (pChEMBL 4.760000228881836)
Descriptors: MW 475.57, ALogP 3.72, HBA 5, HBD 0, PSA 79.69, QED 0.41
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccccc1F
InChIKey: VPJNLJKPZIJTAC-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.56, ALogP 3.86, HBA 5, HBD 0, PSA 79.69, QED 0.39
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1cccs1
InChIKey: TXKRIKURZGXXOR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 481.6, ALogP 3.78, HBA 6, HBD 0, PSA 79.69, QED 0.4
Compound (SMILES): O=C(c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)N1CCN(C(=O)n2ccnc2)CC1
InChIKey: NOCVZKSCARKBJD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 467.45, ALogP 4.27, HBA 5, HBD 0, PSA 63.37, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: AFWPWKJKDFVEDD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.49, ALogP 5.25, HBA 3, HBD 0, PSA 45.55, QED 0.4
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1coc2ccccc2c1=O
InChIKey: ZNBYLLWJVTVQIO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 592.53, ALogP 5.51, HBA 7, HBD 0, PSA 118.9, QED 0.18
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1ccccc1F
InChIKey: JQMIUXQERSHFJW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 542.49, ALogP 5.54, HBA 5, HBD 0, PSA 88.69, QED 0.17
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1
InChIKey: WLLNEKBMMNZWLO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 507.55, ALogP 3.5, HBA 7, HBD 2, PSA 127.8, QED 0.36
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: UDBOGDNCUXGYAL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 567.51, ALogP 4.15, HBA 9, HBD 0, PSA 162.04, QED 0.23
Compound (SMILES): O=C(c1ccccc1F)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: XTFOZUNDQSDBPD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 17850 nM (pChEMBL 4.75)
Descriptors: MW 396.38, ALogP 2.81, HBA 4, HBD 1, PSA 99.55, QED 0.54
Compound (SMILES): O=C(c1cccs1)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: IWYSJWQDEBZTNM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 384.42, ALogP 2.74, HBA 5, HBD 1, PSA 99.55, QED 0.55
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: PQRRVJMNTHVPPC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.53, ALogP 5.71, HBA 5, HBD 0, PSA 58.69, QED 0.3
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: LSWBWHSOGCCPBB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 513.56, ALogP 6.76, HBA 3, HBD 0, PSA 28.48, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: DPQARZPMIQSQSR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.5, ALogP 5.61, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): O=C(NCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1coc2ccccc2c1=O
InChIKey: ABJPGJSDWYYXJI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.57, ALogP 3.53, HBA 7, HBD 2, PSA 127.48, QED 0.3
Compound (SMILES): O=C(NCCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UTNLNTFUKPHEGO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human GST-tagged TNF extracellular domain expressed in Escherichia coli BL21(DE3)pLysS cells by fluorescence spectrophotometric analysis
Measurement: Kd = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 525.63, ALogP 4.97, HBA 5, HBD 2, PSA 97.27, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)cc1OC
InChIKey: MBJCBBYKHVSZBY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.48, ALogP 4.04, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: UIRNWUDFJVVKID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.47, ALogP 4.18, HBA 5, HBD 0, PSA 76.15, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: AODGQPHTAIRNBU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: OHAVYOCIKFHDIB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: VWTFKSZNMHZTNJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: IMYZYCPBPQRRCC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.45, ALogP 4.46, HBA 5, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: QGLYNZFFEWJHNU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 494.9, ALogP 4.97, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3OC)c3ccccc3S2(=O)=O)cc1OC
InChIKey: LPPIIVYMLMVMQT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.48, ALogP 4.33, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(C)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: UGQOBSSEDISDBN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.94, ALogP 5.14, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: AESOLJVLORXMKZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.48, ALogP 4.33, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(Cl)c1
InChIKey: ARZIDKSCLITHPX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.94, ALogP 4.84, HBA 6, HBD 0, PSA 85.38, QED 0.48
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cnc1OC
InChIKey: SXZSRZJAVCBXPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 479.44, ALogP 3.85, HBA 6, HBD 0, PSA 89.04, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc(OC)n1
InChIKey: VTGVYRYFFCPVDP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.44, ALogP 3.85, HBA 6, HBD 0, PSA 89.04, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cnc1OC
InChIKey: ZVQWWVVTWJLQAK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.89, ALogP 4.37, HBA 6, HBD 0, PSA 89.04, QED 0.52
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1
InChIKey: FMRWNBSFTQVICZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.41, ALogP 3.84, HBA 5, HBD 0, PSA 79.81, QED 0.6
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3cc(OC)nc(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: CMHMTFXCDBXJMB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 491.47, ALogP 3.72, HBA 7, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: AIZXGTQGJBGNNH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.47, ALogP 3.72, HBA 7, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)n3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: RMCOEZZSFFSADO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.47, ALogP 3.72, HBA 7, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: BZTMOMSODYSIMO-AAEUAGOBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.39, ALogP -0.14, HBA 5, HBD 2, PSA 133.36, QED 0.72
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: JQBFPBAFSFUHLV-JQWIXIFHSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 419.29, ALogP 1.03, HBA 5, HBD 2, PSA 133.36, QED 0.71
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LSDCDEFQKZXICW-AAEUAGOBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.85, ALogP 0.38, HBA 5, HBD 2, PSA 133.36, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C#N)CC(N)=O)cc1
InChIKey: ZHSVALBOBFTGGZ-FZMZJTMJSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP -0.27, HBA 6, HBD 2, PSA 142.59, QED 0.67
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: AYHIDVGSVLGGDL-AAEUAGOBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.3, ALogP 0.49, HBA 5, HBD 2, PSA 133.36, QED 0.68
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FIYQZLXSNYWDBU-ZANVPECISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 1.03, HBA 5, HBD 2, PSA 133.36, QED 0.71
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GHCDZSDNFWSAPI-AAEUAGOBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.4, ALogP 0.74, HBA 5, HBD 2, PSA 133.36, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C#N)CC(N)=O)cc1
InChIKey: ATQYPOFUDBHPST-HOCLYGCPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 1.02, HBA 5, HBD 2, PSA 133.36, QED 0.73
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(F)c2)cc1
InChIKey: BIMXEGKJGPLWNQ-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.49, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.67
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: BJLKULLOTYUKFN-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 444.49, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.67
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2Cl)cc1
InChIKey: QOYZFGUHQQASLP-KXBFYZLASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.94, ALogP 2.04, HBA 5, HBD 2, PSA 133.36, QED 0.65
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WJJBUHDTVFKZMR-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.94, ALogP 2.04, HBA 5, HBD 2, PSA 133.36, QED 0.65
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)c(F)c1
InChIKey: TWFYOSSINRGEGH-KXBFYZLASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.48, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.65
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: SPWVWBMBDVFATG-WMZOPIPTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.48, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.65
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
InChIKey: ZDQUBYIEQLXZGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 20 mins by TR-FRET assay
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.4, ALogP 3.46, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 20 mins by TR-FRET assay
Measurement: IC50 = 4221 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
InChIKey: DWICMVYFMPAZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 17611 nM (pChEMBL 4.75)
Descriptors: MW 409.39, ALogP 2.85, HBA 5, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccccc3)cc12
InChIKey: JRSZALGWRNBPBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.54, ALogP 6.76, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c(C)[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: YHVZLNLFIBENSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.57, ALogP 7.07, HBA 4, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: RAWATNKHBZVOJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 475.98, ALogP 7.41, HBA 4, HBD 1, PSA 59.39, QED 0.29
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12
InChIKey: IYYCUVORCTVISW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.48, ALogP 5.85, HBA 5, HBD 2, PSA 79.62, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(O)c3n2)cc1
InChIKey: ULRHQDXXTVKDTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 443.51, ALogP 6.16, HBA 5, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: MGBGMFOCBIJDLO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 463.93, ALogP 6.5, HBA 5, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(NC(=O)c2ccccc2)c(=O)o1
InChIKey: YUUPXKUOAUWSFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.51, ALogP 6.53, HBA 3, HBD 2, PSA 75.1, QED 0.32
Compound (SMILES): Cc1c(C(=O)c2coc3ccc(O)cc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: JTHSZQJPFPCLSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.44, ALogP 6.34, HBA 3, HBD 2, PSA 66.23, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2coc3c2cc(O)c2ccccc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: SCSSLRWQFRELMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.5, ALogP 7.49, HBA 3, HBD 2, PSA 66.23, QED 0.28
Compound (SMILES): CNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: FRTWAZCPGVVGAL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 491.48, ALogP 3.15, HBA 8, HBD 1, PSA 113.96, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)nc1OC
InChIKey: NADVAWWMPXTUET-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OC
InChIKey: AGVDSFYCZYCKNF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.87, ALogP 3.87, HBA 6, HBD 0, PSA 62.46, QED 0.49
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc1OC
InChIKey: IUERFEOXVHVFER-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.49, ALogP 3.77, HBA 7, HBD 0, PSA 94.61, QED 0.56
Compound (SMILES): CCCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LQQSMZSSCQAWEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.35, ALogP 2.43, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LKUSXAFRJQEBAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 361.25, ALogP 3.19, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: ZUYTYAOCIXZTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.41, ALogP 3.69, HBA 7, HBD 2, PSA 94.79, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: RETQRKAHVQOYFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 296.38, ALogP 2.47, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: MNRXNKIRMSHKTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.27, ALogP 3.24, HBA 6, HBD 2, PSA 81.65, QED 0.65
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: VPLUNXFWUCASHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.44, ALogP 3.73, HBA 7, HBD 2, PSA 94.79, QED 0.52
Compound (SMILES): CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: BGSREXUDBYCXIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.4, ALogP 2.86, HBA 6, HBD 2, PSA 81.65, QED 0.66
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: GTYFGLCBNPFEEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.3, ALogP 3.63, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: DDNMQJSUCDRLIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.46, ALogP 4.12, HBA 7, HBD 2, PSA 94.79, QED 0.45
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: QCPQGILJZBEKPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 267.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCCn1c(Br)nc2c(NCc3ccccc3)ncnc21
InChIKey: NJVWKROFIGALGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCc3ccccc3)ncnc21
InChIKey: DDNPOWLTSXEJJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.4, ALogP 4.11, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): CCCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: BUMUDQZHNDGESK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 281.36, ALogP 2.89, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc21
InChIKey: YQBFVKMIEBRWHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.26, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCc3ccccc3)ncnc21
InChIKey: HHYWILXYLDXMPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.42, ALogP 4.15, HBA 6, HBD 1, PSA 68.77, QED 0.54
Compound (SMILES): CCCn1cnc2c(NCCCc3ccccc3)ncnc21
InChIKey: FQKNPLGJCOWHHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 295.39, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: HHALEILIOZZTHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.29, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: KWEBXLGAMBZZSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 361.45, ALogP 4.54, HBA 6, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): Cc1cc(COc2ccccc2)nc(-c2ccccn2)n1
InChIKey: NNGBJKIVAFFVSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.33, ALogP 3.43, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cc(COc2ccccc2Cl)nc(-c2ccccn2)n1
InChIKey: AMZUNHSQKCBELL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.77, ALogP 4.08, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cc(COc2cccc(Cl)c2)nc(-c2ccccn2)n1
InChIKey: JEMDHDBRGXERGG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.77, ALogP 4.08, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: PKUYREFRWTXBHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.77, ALogP 4.08, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): COc1ccccc1OCc1cc(C)nc(-c2ccccn2)n1
InChIKey: MWCNRUWDMXYOCR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.35, ALogP 3.43, HBA 5, HBD 0, PSA 57.13, QED 0.72
Compound (SMILES): COc1cccc(OCc2cc(C)nc(-c3ccccn3)n2)c1
InChIKey: IZQIAMKCJPTKQZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.35, ALogP 3.43, HBA 5, HBD 0, PSA 57.13, QED 0.72
Compound (SMILES): COc1ccc(OCc2cc(C)nc(-c3ccccn3)n2)cc1
InChIKey: ZURCKGJSSBBWHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.35, ALogP 3.43, HBA 5, HBD 0, PSA 57.13, QED 0.72
Compound (SMILES): Cc1cc(COc2ccccc2C#N)nc(-c2ccccn2)n1
InChIKey: GOQZLVXNPJVMMC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.3, HBA 5, HBD 0, PSA 71.69, QED 0.74
Compound (SMILES): Cc1cc(COc2cccc(C#N)c2)nc(-c2ccccn2)n1
InChIKey: PDGDRQWONJZSGL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.34, ALogP 3.3, HBA 5, HBD 0, PSA 71.69, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(C#N)cc2)nc(-c2ccccn2)n1
InChIKey: RIBOJIXWIMKVDY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 3.3, HBA 5, HBD 0, PSA 71.69, QED 0.74
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cc(C)nc(-c2ccccn2)n1
InChIKey: SLUVZFWWRQIQLT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.38, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(OCc2cc(C)nc(-c3ccccn3)n2)c1
InChIKey: KYBOLBXSLIOGAP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.38, HBA 5, HBD 1, PSA 77, QED 0.77