lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1nc([C@H]2C[C@@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-OLZOCXBDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): Clc1ccc(CNCC[C@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-JSGCOSHPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1nc([C@H]2C[C@@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KBPBESRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCCO4)CC1)c1ccccc1N2
InChIKey: YNYGWSSJOCRJGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.97, ALogP 5.06, HBA 6, HBD 1, PSA 49.33, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBRATRYIPHBULI-YAALIPEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.63, ALogP 6.54, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3ccc(F)cc3F)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: FGBFGXKWQQAZRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 592.48, ALogP 6.96, HBA 5, HBD 1, PSA 51.18, QED 0.28
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3cccc4c3OCO4)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: YVMPAPDNKUMXOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 600.51, ALogP 6.41, HBA 7, HBD 1, PSA 69.64, QED 0.29
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cc(F)ccc3C(F)(F)F)c3ccc(Cl)cc32)CC1
InChIKey: KRULJODHDPRKER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccc(Cl)cc32)CC1
InChIKey: IYDUTHNIPZPIDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.91, ALogP 5.02, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccs3)c3ccccc32)CC1
InChIKey: FLKZGKHMMRPRAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 451.98, ALogP 4.52, HBA 6, HBD 1, PSA 51.18, QED 0.62
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccsc3)c3ccccc32)CC1
InChIKey: GADJREFUWACGBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 2997 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.98, ALogP 4.52, HBA 6, HBD 1, PSA 51.18, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: QGFMLINRMXISAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.45, ALogP 5.13, HBA 7, HBD 1, PSA 69.64, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccccc32)CC1
InChIKey: MIHSUOYBDPMDLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): Clc1ccc(CNC[C@@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-AAEUAGOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): c1nc([C@H]2C[C@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-STQMWFEESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@@H]2c2c[nH]cn2)cc1
InChIKey: BOQXUEKBVIXPKQ-OCCSQVGLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): FC1(F)Oc2cccc(CN3CCN(C4=Nc5cc(Cl)ccc5Nc5ccccc54)CC3)c2O1
InChIKey: KWRGIOCXQHUGEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.92, ALogP 5.61, HBA 6, HBD 1, PSA 49.33, QED 0.51
Compound (SMILES): FC(F)(F)Oc1cccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c1
InChIKey: YUCDETMUXOUYBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 486.93, ALogP 6.19, HBA 5, HBD 1, PSA 40.1, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4N(NC(=O)c4ccccc4Cl)c4ccccc43)CC2)c(C)c1
InChIKey: SSGXOSRVRMKOMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.55, ALogP 7.3, HBA 5, HBD 1, PSA 51.18, QED 0.27
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: AAIIXWICIBRNOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 614.53, ALogP 6.46, HBA 7, HBD 1, PSA 69.64, QED 0.28
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3cccc4c3OC(F)(F)O4)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: MCISFZLVURUIGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 636.49, ALogP 7.01, HBA 7, HBD 1, PSA 69.64, QED 0.26
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3cccc(OC(F)(F)F)c3)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: QECFHDSLXZOCHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 640.49, ALogP 7.58, HBA 6, HBD 1, PSA 60.41, QED 0.24
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccc(Cl)cc32)CC1
InChIKey: PWZNZURJFBVUCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.96, ALogP 4.19, HBA 7, HBD 1, PSA 69.64, QED 0.58
Compound (SMILES): COc1cc(C(=O)NN2c3ccccc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)cc(OC)c1OC
InChIKey: GBUIXGKLAPQZFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 536.03, ALogP 4.49, HBA 8, HBD 1, PSA 78.87, QED 0.52
Compound (SMILES): CCOc1csc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)c1
InChIKey: RHBLTDJVNDWGHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.04, ALogP 4.92, HBA 7, HBD 1, PSA 60.41, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3sccc3-c3ccccc3)c3ccccc32)CC1
InChIKey: VLPMRGUATFBEPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 528.08, ALogP 6.19, HBA 6, HBD 1, PSA 51.18, QED 0.34
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-CHCCDMOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-XAEFOYQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)ccc(C(C)=O)c1O
InChIKey: UGGTYLUSSQGJEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.47, ALogP 3.95, HBA 7, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): c1nc([C@H]2C[C@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KGLIPLIRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 247.39, ALogP 3.07, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Clc1ccc(CNC[C@H]2C[C@H]2c2c[nH]cn2)cc1
InChIKey: QGRLYCYTQSXMLL-DGCLKSJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.76, ALogP 2.96, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): c1nc([C@@H]2C[C@@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-CHWSQXEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine form human H4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 233.36, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GXLFDCLARNPEMV-HNNXBMFYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.3, ALogP 3.59, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CCCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2
InChIKey: XUYAZLAZJDULPW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: FYSNGJQYQMVVDQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.39, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(F)ccc3C(F)(F)F)c3ccc(Cl)cc32)CC1
InChIKey: YZPSCIVWSOSUOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 566.39, ALogP 6.27, HBA 5, HBD 1, PSA 51.18, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(F)cccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: FFNDTETUPMNYNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CCOc1c(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)sc2ccccc12
InChIKey: XUTRVIHVFHKDOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 546.1, ALogP 6.08, HBA 7, HBD 1, PSA 60.41, QED 0.34
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-NIKWTTNOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CCCC1=C2c3ccc4[nH]nnc4c3CC2(CCC)CCC1=O
InChIKey: ASJZYIPIDVKSPH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: OBIGGAXCEPLNOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 346.23, ALogP 3.77, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2
InChIKey: VOKUMQGNXZJKDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.39, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccc(Cl)cc32)CC1
InChIKey: XODYFOOKKAGIOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 552.36, ALogP 5.67, HBA 5, HBD 1, PSA 51.18, QED 0.25
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccc(Cl)cc32)CC1
InChIKey: XHOOSVMDRHVDTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.41, ALogP 4.84, HBA 7, HBD 1, PSA 69.64, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3F)c3ccccc32)CC1
InChIKey: GOXSCSXBUIMWDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 463.94, ALogP 4.6, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3Cl)c3ccccc32)CC1
InChIKey: GPZGUIZYGOLWTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.41, ALogP 4.7, HBA 6, HBD 2, PSA 77.2, QED 0.5
Compound (SMILES): Cc1cccc(C)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: IYRXIXGRSIJDNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at dopamine D4 receptor
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.01, ALogP 5.08, HBA 5, HBD 1, PSA 51.18, QED 0.56
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DETPHALSXXHUTI-QEMPRMEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 492.71, ALogP 6.65, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): Nc1cccc(-c2ccc(C3=NCCN3)o2)c1
InChIKey: DQKBFLVIAUBCNC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver assessed as inhibition of [14C]PEA oxidation in presence of 0.1 uM clorgyline
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 227.27, ALogP 1.88, HBA 4, HBD 2, PSA 63.55, QED 0.77
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
InChIKey: HVEBZNLWMFBMFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 8391 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.46, ALogP 3.34, HBA 8, HBD 1, PSA 104.18, QED 0.32
Compound (SMILES): CCCC[C@]12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PYWHZNIQLVXCCU-LJQANCHMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PYWHZNIQLVXCCU-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCCC12CCC(=O)C(CCC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: RPMFNPWXABMWLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.44, ALogP 4.61, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1cc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)cc(OC)c1OC
InChIKey: JFBANURFCNELLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 570.48, ALogP 5.14, HBA 8, HBD 1, PSA 78.87, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: OZNAEJJPKZACTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 494.43, ALogP 5.42, HBA 5, HBD 1, PSA 51.18, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: GEZIALUEPSRNIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 6394 nM (pChEMBL 5.190000057220459)
Descriptors: MW 514.84, ALogP 5.77, HBA 5, HBD 1, PSA 51.18, QED 0.47
Compound (SMILES): Cc1cccc(N)c1C(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: SINCAXCRAGCJEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475, ALogP 4.35, HBA 6, HBD 2, PSA 77.2, QED 0.54
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(N)cccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: PSULVKVPLZZSRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.97, ALogP 5.06, HBA 6, HBD 2, PSA 77.2, QED 0.45
Compound (SMILES): CCC(C)[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: RETXHZDMGJHDNV-UEEDVJNSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 587.51, ALogP 5.85, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)N(C)CCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MIFSERBMWGERMW-QEMPRMEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.71, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)cc1
InChIKey: QWHZESJTJBNHNG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.43, ALogP 5.06, HBA 5, HBD 0, PSA 53.99, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BPHUTLXQYQGGFY-KEMHZOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.56, ALogP 4.55, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YDAZIHWOJIXKKE-KGGNFQJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.58, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3I)c3ccc(Cl)cc32)CC1
InChIKey: MZZWDJMFTYZXCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 606.3, ALogP 5.72, HBA 5, HBD 1, PSA 51.18, QED 0.38
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(Cl)cccc3Cl)c3ccccc32)CC1
InChIKey: AZAYZAMZAPQNBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.84, ALogP 5.77, HBA 5, HBD 1, PSA 51.18, QED 0.47
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(Cl)cc(Cl)cc3Cl)c3ccccc32)CC1
InChIKey: VQHRXNVPMFOSRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 549.29, ALogP 6.42, HBA 5, HBD 1, PSA 51.18, QED 0.4
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc32)CC1
InChIKey: XVHMGSVEPAPMBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 514.84, ALogP 6.66, HBA 4, HBD 1, PSA 51.18, QED 0.4
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IHOHDDSSITWKEW-DAJGPNSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.61, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Fc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c(F)c1
InChIKey: IOUMPQDJIZFQOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 438.91, ALogP 5.57, HBA 4, HBD 1, PSA 30.87, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1
InChIKey: AUKPHAAWNDZREH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 470.96, ALogP 4.33, HBA 6, HBD 1, PSA 74.97, QED 0.6
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc3[nH]nnc3c1C2
InChIKey: NMEQROGLPHRMLP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.31, ALogP 2.66, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIKey: IPDMWUNUULAXLU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.25, ALogP 1.99, HBA 5, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-ASUQIVHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor-Galpha-16 fusion protein expressed in CHO cells by calcium flux assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(Cl)cc(Cl)c3)c3ccccc32)CC1
InChIKey: OLBITTLQHVXSOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.84, ALogP 5.77, HBA 5, HBD 1, PSA 51.18, QED 0.47
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OGVPOARJPKSLBM-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24
Compound (SMILES): Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIKey: YCOAHNQUHLQMSA-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.19, ALogP -2.61, HBA 11, HBD 5, PSA 206.98, QED 0.3
Compound (SMILES): CC(C)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: ATMSNHXEYRRTQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.48, ALogP 6.14, HBA 5, HBD 1, PSA 51.18, QED 0.45
Compound (SMILES): CC(C)(C)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: BCJCHJGSBADBFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 536.51, ALogP 6.53, HBA 5, HBD 1, PSA 51.18, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3cccc4c3OCO4)CC1)c1ccccc1N2
InChIKey: NFKQELYFWQDRFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.94, ALogP 5.02, HBA 6, HBD 1, PSA 49.33, QED 0.6
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2
InChIKey: SACYYDTXCHOUSC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 267.33, ALogP 3.05, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: ZZRJPSUBAGGGKW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCC1=C2c3ccc4[nH]nnc4c3C[C@@]2(CC)CCC1=O
InChIKey: ZZRJPSUBAGGGKW-QGZVFWFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: JQYDECSZBZCKFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.3, ALogP 2.84, HBA 4, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): CCC(CC)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: OXZIYWHPJYKWLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 550.53, ALogP 6.92, HBA 5, HBD 1, PSA 51.18, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)c(C)c1
InChIKey: YZSCUEBLGDGOJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.98, ALogP 5.91, HBA 4, HBD 1, PSA 30.87, QED 0.55
Compound (SMILES): CCC1=C2c3ccc4[nH]nnc4c3C[C@]2(CC)CCC1=O
InChIKey: ZZRJPSUBAGGGKW-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: DMYUGYBCRGPBJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.39, ALogP 3.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CCCCC1=C2c3ccc4[nH]nnc4c3CC2(CC)CCC1=O
InChIKey: QUCNJOJHJPTUQH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccccc32)CC1
InChIKey: ARBMCJMFENZVMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 489.96, ALogP 4.19, HBA 7, HBD 1, PSA 69.64, QED 0.58
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3)c3ccccc32)CC1
InChIKey: ZIMDNWHAJYFSOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.94, ALogP 3.86, HBA 6, HBD 1, PSA 64.07, QED 0.65
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(CC3CCCCC3)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: AQYOBQIIGLFQRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 562.55, ALogP 7.07, HBA 5, HBD 1, PSA 51.18, QED 0.37
Compound (SMILES): CCC12CCC(=O)C(c3ccc(O)cc3)=C1c1ccc3[nH]nnc3c1C2
InChIKey: KLEGMOSYJXJPHV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.4, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PJGGLTSPHFWUOS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.2, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)NN1c2ccccc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: QQTQZOHDWMKOJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.98, ALogP 4.77, HBA 5, HBD 1, PSA 51.18, QED 0.6
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(F)cc3C(F)(F)F)c3ccccc32)CC1
InChIKey: QTKPSGBAONTGHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.94, ALogP 5.62, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccncc3)c3ccccc32)CC1
InChIKey: COUJBINMEWMUHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 28425 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.94, ALogP 3.86, HBA 6, HBD 1, PSA 64.07, QED 0.65
Compound (SMILES): CCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: WXQFNASFTKDHTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.43, ALogP 5.51, HBA 5, HBD 1, PSA 51.18, QED 0.52
Compound (SMILES): O=C(NN1c2ccc(Cl)cc2N=C(N2CCN(Cc3ccccc3F)CC2)c2ccccc21)c1ccccc1Cl
InChIKey: ZNTONPVDCMBCJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 574.49, ALogP 6.83, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(NC(=O)c3ccccc3I)c3ccc(Cl)cc32)CC1
InChIKey: LSBNVDGHJXSXAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 571.85, ALogP 5.07, HBA 5, HBD 1, PSA 51.18, QED 0.44
Compound (SMILES): COc1cccc(OC)c1C(=O)NN1c2ccccc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: XNTIHSLDWFOSCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 506.01, ALogP 4.48, HBA 7, HBD 1, PSA 69.64, QED 0.56
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1
InChIKey: FQMMZAXRATYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Oc1ncnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YEPZMZDCXFRHCL-ZYWWQZICSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Noncompetitive inhibition of GST-tagged Escherichia coli recombinant thymidine phosphorylase expressed in Escherichia coli using thymidine as substrate after 20 to 60 mins by HPLC analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 510.55, ALogP 3.16, HBA 9, HBD 3, PSA 122.75, QED 0.29
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc31)[C@@H]2C
InChIKey: IJLHXZHRLFSESI-BCKRZPPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 506.69, ALogP 6.29, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
InChIKey: GPGSAESYFKTPBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.41, ALogP 4.04, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): COc1cc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc(OC)c1OC
InChIKey: PUAJJDPOGQASSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 5561 nM (pChEMBL 5.25)
Descriptors: MW 536.03, ALogP 4.49, HBA 8, HBD 1, PSA 78.87, QED 0.52
Compound (SMILES): CCCN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: YCWWVMILONBSIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.45, ALogP 5.9, HBA 5, HBD 1, PSA 51.18, QED 0.48
Compound (SMILES): CC(C)N1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: PRDAXZPQPYWOJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 508.45, ALogP 5.89, HBA 5, HBD 1, PSA 51.18, QED 0.48
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1
InChIKey: XPUQEVDLHMPVLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 505.41, ALogP 4.99, HBA 6, HBD 1, PSA 74.97, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1
InChIKey: XARLOJXBQSKXEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.41, ALogP 4.99, HBA 6, HBD 1, PSA 74.97, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3nccc4ccccc34)c3ccccc32)CC1
InChIKey: DFZQEPFGPDCJJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497, ALogP 5.01, HBA 6, HBD 1, PSA 64.07, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3-n3ccnc3)c3ccccc32)CC1
InChIKey: SRQDVOBYDYOTOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.02, ALogP 4.65, HBA 7, HBD 1, PSA 69, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cc(F)c(F)c(F)c3F)c3ccccc32)CC1
InChIKey: HMWSGGIOEHIOOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.91, ALogP 5.02, HBA 5, HBD 1, PSA 51.18, QED 0.29
Compound (SMILES): COc1cccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3cc(Cl)ccc32)c1
InChIKey: RVACPGPYDAFYTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.43, ALogP 5.12, HBA 6, HBD 1, PSA 60.41, QED 0.53
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GDXSIURHFVXLSM-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 360.25, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=C(O)c1nn(Cc2cc(Br)ccc2OCc2ccccc2)cc1CO
InChIKey: PSNVHLBPTMJBGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.26, ALogP 3.46, HBA 5, HBD 2, PSA 84.58, QED 0.62
Compound (SMILES): CCC(=O)N(C)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SARWMCGFDDRURK-SXCGSZHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): CCN(C(C)=O)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJODJTREZJNDLK-YKRORMHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.54, ALogP 3.31, HBA 7, HBD 0, PSA 103.12, QED 0.64
Compound (SMILES): CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: IYIKKRWPZJDFNB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 418.49, ALogP 3.47, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: AFQIAKAIRKBLKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARdelta by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.54, ALogP 5.57, HBA 5, HBD 1, PSA 82.06, QED 0.28