lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc4c(cc3o2)OCO4)c1)C(=O)O
InChIKey: ZJHMLHBLYRTTLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3c(O)cccc3o2)c1)C(=O)O
InChIKey: QCHORGPKCWHJRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(O)ccc3o2)c1)C(=O)O
InChIKey: JBQAOPUCDXXIEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc3c(c2)OCO3)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: LJUBGDUGJBRUJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: DFSUAAZDVIJKSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.53, ALogP 5.45, HBA 8, HBD 1, PSA 128.17, QED 0.14
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SXMIDYNDXXPCOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2C)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: NPCOVXRHNOWSPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)c(C)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ISWHVEGYYPFJDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2F)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: HGYFWXHSYVRIOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)c(F)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: MPBHLZVPTIMFPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(O)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CHQISOITIMKMGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCCCC1
InChIKey: TWJSDUFYUPMDGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 310.49, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIKey: LOTXDFZYMSSJRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 326.44, ALogP 5.02, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCC4CCNC4)ccc3c2)cc1
InChIKey: ASDHDZRREGFVSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.44, ALogP 4.92, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): CC[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: TUQVPFOSCLENLF-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): CC(C)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JITCFZZJUPHBRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.52, ALogP 6.04, HBA 2, HBD 0, PSA 27.03, QED 0.55
Compound (SMILES): CC(C)CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: RHFSRDCQLJSCGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.55, ALogP 6.43, HBA 2, HBD 0, PSA 27.03, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIKey: CDUGTNJEBHPKQS-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 358.46, ALogP 5.35, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2ccc3cc(-c4ccc(C#N)cc4)ccc3c2)C1
InChIKey: OSFQTGQOBLQGDK-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 369.51, ALogP 4.56, HBA 3, HBD 0, PSA 30.27, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CC[C@@H](O)C4)ccc3c2)cc1
InChIKey: YHMZHAITUOKJPI-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.44, ALogP 3.99, HBA 3, HBD 1, PSA 47.26, QED 0.78
Compound (SMILES): C[C@@H]1CCCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: ZXKMLLOCABBRCL-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.59
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: DGKQQEVYYPCMNE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human CXCR2 expressed in CHO cells by SPA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.49, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: UKTQGMPJPKODML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 300.41, ALogP 4.48, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): CCN(CC)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JPXFWLSXGHUHRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CCCN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: KRDQHOLRLXIUJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)(C)C
InChIKey: SUSQCVBERBTURJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CCN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)C
InChIKey: NFNZDEVHQMJVQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): CNC(O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: PTLOGEFRWHLLST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 302.38, ALogP 3.46, HBA 3, HBD 2, PSA 56.05, QED 0.73
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21
InChIKey: MZSMIEPPSMSLPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 30 mins by IMAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.35, ALogP 2.66, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(N)=O)cs4)cc3c21
InChIKey: KWUIPFPPCDOEOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 30 mins by IMAP assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.41, ALogP 1.82, HBA 5, HBD 4, PSA 129.97, QED 0.56
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21
InChIKey: QWFFPYQWUWLDBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 30 mins by IMAP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.53, ALogP 2.02, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21
InChIKey: NYJFJHZAKVGOKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 30 mins by IMAP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.46, ALogP 0.94, HBA 6, HBD 5, PSA 159.07, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)cc1
InChIKey: HSSMYARAMDCPNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.54, ALogP 6.42, HBA 5, HBD 1, PSA 62.66, QED 0.27
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: SWTAISDIUOZWOE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.98, QED 0.49
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ZOBLVFXUVZGOLQ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.44, ALogP 3.48, HBA 3, HBD 1, PSA 59.06, QED 0.57
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 5371 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6368 nM (pChEMBL 5.196000099182129)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): c1cnn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)c1
InChIKey: JCEWQICHOLLRDL-WUFINQPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)cn1
InChIKey: SURMDNBXOGRWFS-WUFINQPMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)ccn1
InChIKey: UYUUPTYHSLMCNS-LOSJGSFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: VZXHLVQQUPAPMN-BJKOFHAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)nc1
InChIKey: BDWXFGZMHKOMCV-ILBGXUMGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)nc1
InChIKey: YSPPECQFRDJSGQ-ISKFKSNPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cnc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cn1
InChIKey: QZAZDEDVSZZTPR-FYYLOGMGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.52, ALogP 2.86, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: FJWNUBKVWQZAGY-DHIUTWEWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: OBOJTPPADQUWFB-FGZHOGPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cs1
InChIKey: LPYJYKOCMFIQCD-BJKOFHAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cs1
InChIKey: KAZRKJFTFFKZLF-XZOQPEGZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIKey: VYEDDDWXKRDQRX-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)n1
InChIKey: QMAAXHLTCZIRDL-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)[nH]n1
InChIKey: QYLHCEYSEGRWNL-IFMALSPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.51, ALogP 2.79, HBA 5, HBD 1, PSA 53.62, QED 0.78
Compound (SMILES): c1ccn2c([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cnc2c1
InChIKey: ZQTMZQQRQHGNJG-DNQXCXABSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.57, ALogP 3.72, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.45, HBA 3, HBD 3, PSA 74.35, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)O
InChIKey: YRWZXBDQPAUWNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.11, HBA 3, HBD 2, PSA 65.56, QED 0.88
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: OGVODSDQXYUSDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at prostanoid EP2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.74, ALogP 3.85, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(Br)cc(Br)c2)cc1)C(=O)O
InChIKey: FVNMATFYGNOSRW-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.18, ALogP 5.34, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: BVMXQQASLFJCNS-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.39, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O
InChIKey: KSTNVCYPZQORSY-LYSGITKLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.44, ALogP 3.83, HBA 5, HBD 1, PSA 74.22, QED 0.63
Compound (SMILES): CCOc1cc(/C=C/COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1
InChIKey: KXPCNHRXRBQQBA-MNQSQUENSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.5, ALogP 4.61, HBA 5, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIKey: RXYCRTPUOHFIKR-SHTLVRLNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.44, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(C)C)cc(OC(C)C)c2)cc1)C(=O)O
InChIKey: LFCUSKJHPWXZGL-NJFIGMEYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.55, ALogP 5.39, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: BFPHAXWMTSCCLM-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.59, ALogP 7.15, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]ncc21
InChIKey: IOHGCEFLIGUPNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.41, ALogP 2.89, HBA 4, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: OJJQKWWWAKJKCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 2.9, HBA 5, HBD 0, PSA 55.2, QED 0.78
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: PFRKPUIPKBLDOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 3.33, HBA 6, HBD 0, PSA 64.16, QED 0.7
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1)C(=O)O
InChIKey: HJPVBSQDSPVCRZ-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 566.61, ALogP 6.25, HBA 7, HBD 1, PSA 108.36, QED 0.15
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NRQAJDJJLLMSNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.46, HBA 5, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: YVVDXXSBUJWADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)co2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: CQANIXYUUUXTBI-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)co2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: RCWIRHZWEKBMHH-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)cs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QHQNSVGZDQRIHI-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)cs2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: NWBXUUAZRNWGJE-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2csc(C(=O)O)n2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UYRYOCHWTZIQOM-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2csc(C(=O)O)n2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DQMWSMOQNQEGLL-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2ocnc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGXVKSIBYRIOTG-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2ocnc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: HJVSSDRCWQFUQC-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2occc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: YFYQFWWLQLLILT-VLIAUNLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1cccc(-c2occc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BQYBTKTZDVRZNT-VLIAUNLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1ccc(-c2sccc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MSMOXLIFEHLUGV-VLIAUNLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): C[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BHSXWAJCDNDMAX-VLIAUNLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(O)c1ccoc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: HMWZLYLDLHPPCO-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.86, ALogP 4.03, HBA 5, HBD 4, PSA 94.73, QED 0.4
Compound (SMILES): O=C(O)c1ccsc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: QWYBUWOMJOUHER-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.93, ALogP 4.5, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-DNVCBOLYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42