lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21
InChIKey: MHEFFNLOVMOWPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 554.66, ALogP 4.36, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): C1=C(c2ccccc2)CC2CCC1N2
InChIKey: VHBRUQHAUJNUAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 185.27, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: LKSXLNMBLGXHQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 203.26, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(Cl)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: QOJWZANXROFNQS-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 551.05, ALogP 3.99, HBA 5, HBD 2, PSA 120.14, QED 0.28
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: SMLNDPGQWMLXAK-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 560.61, ALogP 3.04, HBA 6, HBD 3, PSA 157.44, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(N)=O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: VUXWOZNVRFWGIQ-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: IFHTTXSATPHTDC-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 573.65, ALogP 2.7, HBA 6, HBD 3, PSA 149.24, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 587.68, ALogP 3.04, HBA 6, HBD 2, PSA 140.45, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QTQZWEARHDHMMW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.44, ALogP 0.83, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): CCOc1cc(F)ccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PAPVNWVUQAJZFR-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.88, ALogP 1.63, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCc1ccc(C2(c3c(Cl)ccc4c3CO[C@]43O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)cc1
InChIKey: KUEXHXGIDKHGTC-YVTYUBGGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.93, ALogP 2.14, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)nc4)cc3)nc21
InChIKey: ARKRGLDVMPXTLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.58, ALogP 3.96, HBA 9, HBD 3, PSA 122.12, QED 0.36
Compound (SMILES): Cc1cc2cc(/N=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GNYXHJVKEWBHAI-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 3.15, HBA 6, HBD 2, PSA 120.14, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XIDXYMQKEBBXHI-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.94, ALogP 2.39, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DFJTUSPBDWHFKT-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.83, ALogP 1.99, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)c1
InChIKey: QHIKHPOSGIFPMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.6, ALogP 6.1, HBA 7, HBD 1, PSA 89.35, QED 0.25
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)nc4)cc3)nc21
InChIKey: ZRLCNRCZZGRZFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 513.61, ALogP 3.99, HBA 9, HBD 2, PSA 113.33, QED 0.4
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21
InChIKey: RCWCYHYCUNPFSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 555.64, ALogP 3.76, HBA 10, HBD 2, PSA 122.56, QED 0.37
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN5CCOCC5)nc4)cc3)nc21
InChIKey: LSPYTXAQSKEIJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 599.7, ALogP 3.63, HBA 11, HBD 2, PSA 131.79, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WUEOKKVPVLUFPP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.89, ALogP 1.49, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIKey: DDYSIXDGDGDTAO-HXUWFJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 561.64, ALogP 4.97, HBA 7, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: YEICXZQUNLMHNW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.58, ALogP 5.64, HBA 8, HBD 2, PSA 115.21, QED 0.18
Compound (SMILES): CN(C)CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: NXHDXFKJDNLGQF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.65, ALogP 5.18, HBA 9, HBD 2, PSA 118.45, QED 0.16
Compound (SMILES): O=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: KNYXCJCIVARQRW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 573.56, ALogP 4.71, HBA 9, HBD 3, PSA 152.51, QED 0.16
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21
InChIKey: ADCADUHNSKXDGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.55, ALogP 4.52, HBA 7, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: KYUFDBIYWRJMMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 567.7, ALogP 4.28, HBA 9, HBD 2, PSA 103.68, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCCC5)cc4)cc3)nc21
InChIKey: WLTGGZJCDZMNBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 538.66, ALogP 5.13, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: IZEKUGZAKDZVTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.67, ALogP 4.82, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIKey: NKBGMLOQTKRJCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 607.64, ALogP 4.48, HBA 9, HBD 3, PSA 112.47, QED 0.29
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NCCN(C)C)cc4)cc3)nc21
InChIKey: OVJNWPYSQKFXRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.69, ALogP 4.5, HBA 9, HBD 3, PSA 112.47, QED 0.28
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)CCN(C)C)cc4)cc3)nc21
InChIKey: KKONFQGHFMWUNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 569.71, ALogP 4.52, HBA 9, HBD 2, PSA 103.68, QED 0.3
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: QBSBBGLHCMPGNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 219.72, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: TVAPTTJJXRUWFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 253.27, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIKey: WNTMTTVEDFGEMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 254.16, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1F
InChIKey: VMVSUKRYXSBFTJ-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.85, ALogP 1.54, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): COc1c(C)cccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RDCMVCPERPVNTD-XZAAFUHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.89, ALogP 1.4, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): Cn1ccnc1C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1
InChIKey: QDDUFIFVBIXXSF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6F)CC5)cc4F)c3s2)c1
InChIKey: NJCUQMYNSWUWGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 559.6, ALogP 6.61, HBA 7, HBD 2, PSA 98.14, QED 0.21
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MLPLTSDOHMMZFI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.43, ALogP 1.14, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor
Measurement: Kd = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIKey: TVIXEGZNIIFRJF-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 6129 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.53, ALogP 4.27, HBA 5, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIKey: WVSHSWWJXOFNLI-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.45, ALogP 5.88, HBA 5, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: UQEWWXSQAINMCT-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 8178 nM (pChEMBL 5.090000152587891)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): O=C(COc1cccc2ccc(=O)n(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: KYDJDYSPFRMLLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.59, ALogP 4.15, HBA 7, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc4c(c3)OCO4)c12)NS(=O)(=O)c1cccs1
InChIKey: DKRMVIMIBYWMCW-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.54, ALogP 4, HBA 7, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): Cc1cn(CCC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)c2c(Oc3ccc4ccccc4c3)cc(F)cc12
InChIKey: NWNFXHAFMZCAEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 577.49, ALogP 7.3, HBA 6, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): Cn1nc(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: WSQMCNNIUMXFGH-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 585.49, ALogP 5.87, HBA 7, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C21NCCS1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: VCDMAGVFEFXVDY-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 649.43, ALogP 5.92, HBA 7, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: VFBUSLHLJVREKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.55, ALogP 4.24, HBA 10, HBD 1, PSA 117.67, QED 0.36
Compound (SMILES): Clc1ccc(Oc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: OUVSEVIBPWQASX-CQSZACIVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 303.79, ALogP 4.26, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIKey: BYCDZWGPIIHWFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.6, ALogP 3.2, HBA 10, HBD 1, PSA 87.47, QED 0.42
Compound (SMILES): Cc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1C
InChIKey: BMDNYIKPUSORHV-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.59, ALogP 4.89, HBA 5, HBD 1, PSA 68.17, QED 0.43
Compound (SMILES): CN1C(=O)C(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: GSMAPKFLUHDKRW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.52, ALogP 5.95, HBA 5, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GQXGWLGUUVXOJO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human IP receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 5875 nM (pChEMBL 5.230000019073486)
Descriptors: MW 565.29, ALogP 5.64, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cccs3)cc(F)cc12
InChIKey: WNXBDBPLFBDSEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.62, ALogP 5.79, HBA 5, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): c1ccc(Cc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: NXNMORHGFGYRDN-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.37, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)NS(=O)(=O)c1cccs1
InChIKey: IBOCDXQRWPZNDI-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.53, ALogP 5.29, HBA 5, HBD 1, PSA 68.17, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3C(F)(F)F)c12)NS(=O)(=O)c1cccs1
InChIKey: ZSRUCIAUQMVCOW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.53, ALogP 5.29, HBA 5, HBD 1, PSA 68.17, QED 0.37
Compound (SMILES): O=C(COc1cccc2occ(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JLAXOLCAMKPFKQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.49, ALogP 5.67, HBA 8, HBD 1, PSA 119.75, QED 0.26
Compound (SMILES): Fc1cc(-c2cc[nH]/c(=N/c3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: AHMHIFXJPSHHPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 502.55, ALogP 2.7, HBA 9, HBD 1, PSA 96.69, QED 0.45
Compound (SMILES): COc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1
InChIKey: NCCPZKACUQIMIR-FMIVXFBMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.56, ALogP 4.28, HBA 6, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: LEOYZGDFRWUAOZ-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 600.51, ALogP 5.17, HBA 6, HBD 2, PSA 112.65, QED 0.3
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cc(F)cc12
InChIKey: RLAXHQZRRNURQB-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.61, ALogP 5.87, HBA 5, HBD 1, PSA 68.17, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: BEQMJPPFUNGRON-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.59, ALogP 5.42, HBA 5, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc2c1N(S(=O)(=O)c1ccc3ccccc3c1)CC2)NS(=O)(=O)c1cccs1
InChIKey: ZMMBWYWEVQMARK-ACCUITESSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.65, ALogP 4.17, HBA 6, HBD 1, PSA 100.62, QED 0.38
Compound (SMILES): CC1=CC(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cc(F)cc21
InChIKey: LTRPNRGBYDGFEU-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.45, ALogP 6.46, HBA 4, HBD 1, PSA 63.24, QED 0.38
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-CPGUEHHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-GEYGSZSDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human MCF7 cells assessed as reduction in symmetrically dimethylated nuclear protein level incubated for 3 days by Alexafluor-488 conjugate anti-rabbit antibody/DAPI staining based IN cell analyzer method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: LOQLIYCILQUEKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.49, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: JDAIAEOWQFQCLZ-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.46, ALogP 5.67, HBA 7, HBD 1, PSA 85.47, QED 0.27
Compound (SMILES): CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: JJIVIBNFUQPABT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.55, ALogP 4.06, HBA 4, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: KKUVYLRKCGXDSS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.44, ALogP 3.78, HBA 4, HBD 1, PSA 67.92, QED 0.83
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1
InChIKey: LBTDLQNIKCPSHI-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.55, ALogP 4.45, HBA 5, HBD 1, PSA 80.81, QED 0.64
Compound (SMILES): COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: AIBQLQGSZCUSCL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.48, ALogP 3.4, HBA 5, HBD 1, PSA 80.81, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: ZPCHKGPANGLPQI-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 411.47, ALogP 2.97, HBA 6, HBD 1, PSA 104.6, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human IP receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14414 nM (pChEMBL 4.840000152587891)
Descriptors: MW 592.33, ALogP 7.33, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: NAIMLLJOOQROJZ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.34, ALogP 2.11, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N
InChIKey: VACMQJOAIDVTHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.44, ALogP 2.71, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N
InChIKey: XEGBNTCEGJZIPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.41, ALogP 2.51, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: HIZNWXUSWJBZEM-CMDGGOBGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human IP receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 8823 nM (pChEMBL 5.050000190734863)
Descriptors: MW 573.5, ALogP 7.18, HBA 5, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-RCRNZYILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N
InChIKey: ZREWWVASMZJDGY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.44, ALogP 2.55, HBA 6, HBD 1, PSA 90.04, QED 0.73
Compound (SMILES): COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N
InChIKey: SWJSIMOUBCDDJW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-QVLKYBFXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC
InChIKey: ZQVKNEMQAHETSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC
InChIKey: UOXQVRHHHXEQIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.49, ALogP 2.9, HBA 5, HBD 1, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F
InChIKey: YWRKDNPWZYLYMH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.74
Compound (SMILES): COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)c32)c1
InChIKey: KIDSYCQIBUVOKA-RMKNXTFCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.53, ALogP 4.94, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): Cc1noc(C)c1Cn1cc(C)c2cc(F)cc(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c21
InChIKey: ZERUZZSPUFDMCH-QPJJXVBHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 503.5, ALogP 4.54, HBA 6, HBD 1, PSA 94.2, QED 0.39
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc(F)cc12
InChIKey: GORVHQOPMSYJLR-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 524.52, ALogP 4.58, HBA 6, HBD 1, PSA 85.47, QED 0.33
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: BNTCTQFWBJMVDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: TWVGNKMRZLBNOD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 386.46, ALogP 3.1, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC
InChIKey: VJMOHDYSQCGYSS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 1, PSA 90.04, QED 0.71
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N
InChIKey: GYXAUJZSDKKZRQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: DXWZHAPHEZJJSL-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.48, ALogP 3.19, HBA 6, HBD 1, PSA 90.04, QED 0.67
Compound (SMILES): CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YYSJAHZDJKNFJF-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.51, ALogP 3.58, HBA 6, HBD 1, PSA 90.04, QED 0.62
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl
InChIKey: NBTCNBCWVKBTIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.87, ALogP 3.44, HBA 5, HBD 1, PSA 80.81, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F
InChIKey: WKDSDPYPMAYPSN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.43, ALogP 3.81, HBA 5, HBD 1, PSA 80.81, QED 0.67
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: KERCJRSYQSWRIP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): Cc1cn(Cc2cccc(C#N)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: LQLVCLIJKSFUPI-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.45, ALogP 5.9, HBA 6, HBD 1, PSA 91.96, QED 0.3
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N
InChIKey: QWEOCJPATDOXQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(C2(c3ccccc3)N=C(N)N(C)C2=O)cc1
InChIKey: VJOYOUKJSHACSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccc(Cl)cc2)N=C1N
InChIKey: UKYITZHCXATSAD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1
InChIKey: FPLFNFQJKPTNSQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.04, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(C#N)cc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: TWBPVLCOXDYSFQ-VOTSOKGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 548.45, ALogP 5.9, HBA 6, HBD 1, PSA 91.96, QED 0.3
Compound (SMILES): CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YGOMBZILOXVUMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.54, ALogP 3.97, HBA 6, HBD 1, PSA 90.04, QED 0.53
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: FZVZGKTWGPYMHW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.45, ALogP 3.24, HBA 5, HBD 1, PSA 80.81, QED 0.68
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: NJDRPIPNXBADEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.7, QED 0.74