lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1nc([C@H]2C[C@H]2CNCC2CCCCC2)c[nH]1
InChIKey: SGHHKDMDVKJWOL-STQMWFEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.78, ALogP 3.35, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@H]1CN(C)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: HFKAYLWXRMMLEJ-SLGSNKHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.61, ALogP 4.76, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): FC1(F)Oc2cccc(CN3CCN(C4=Nc5cc(Cl)ccc5Nc5ccccc54)CC3)c2O1
InChIKey: KWRGIOCXQHUGEL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3106 nM (pChEMBL 5.510000228881836)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3799 nM (pChEMBL 5.420000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 4749 nM (pChEMBL 5.320000171661377)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 2568 nM (pChEMBL 5.590000152587891)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.08, ALogP 6.19, HBA 6, HBD 1, PSA 51.18, QED 0.34
Compound (SMILES): CCC(C)[C@H](NC[C@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: RUOYYZYZPAEQIU-PTORSQSXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.53, ALogP 6.32, HBA 4, HBD 2, PSA 61.6, QED 0.35
Compound (SMILES): CCC(C)[C@H](NC(=O)OC)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: XPHCBHPWTHGVSD-HHPDBAQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 574.47, ALogP 6.74, HBA 4, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.47, ALogP 3.95, HBA 7, HBD 1, PSA 91.29, QED 0.32
Compound (SMILES): CCCc1ccccc1OCCCOc1ccc(OCC(=O)OC)cc1
InChIKey: FFZRVAHMALYXTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 358.43, ALogP 4.04, HBA 5, HBD 0, PSA 53.99, QED 0.45
Compound (SMILES): c1nc([C@H]2C[C@H]2CCNCC2CCCCC2)c[nH]1
InChIKey: NESASFDNMLPZIR-KGLIPLIRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 receptor
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine form human H3 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): COc1cc(NC(=O)/C=C/COc2ccc3ccccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: DHXYWPMNLSEIMY-FMIVXFBMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 587.63, ALogP 5.7, HBA 9, HBD 1, PSA 110.78, QED 0.16
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nnc3c1C2
InChIKey: GXLFDCLARNPEMV-HNNXBMFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1678 nM (pChEMBL 5.78000020980835)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 6173 nM (pChEMBL 5.210000038146973)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.1, ALogP 6.08, HBA 7, HBD 1, PSA 60.41, QED 0.34
Compound (SMILES): CCC(C)[C@H](NC[C@H]1CCCN1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: TUVLNWRHXNOMHI-CDRDOHQSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.57, ALogP 6.72, HBA 4, HBD 2, PSA 47.61, QED 0.32
Compound (SMILES): CCC(C)[C@H](NC(C)=O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: GQFBTJUMWRQIJP-KKFPZRRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 558.47, ALogP 6.52, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GZDNGLGWJBOMSN-NIKWTTNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 3301 nM (pChEMBL 5.480000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 5982 nM (pChEMBL 5.21999979019165)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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(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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.01, ALogP 5.08, HBA 5, HBD 1, PSA 51.18, QED 0.56
Compound (SMILES): CCC(C)CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1)C(C)CC
InChIKey: AUHYYKPUZBCSPT-KRGKPIPQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 586.57, ALogP 8.02, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): CCC(C)[C@H](NC[C@@H]1CCCN1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: TUVLNWRHXNOMHI-WZBKCRCSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 599.57, ALogP 6.72, HBA 4, HBD 2, PSA 47.61, QED 0.32
Compound (SMILES): CCC(C)[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: PRWVJUJCHUHVLU-KKFPZRRJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.49, ALogP 5.46, HBA 4, HBD 2, PSA 78.67, QED 0.42
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DETPHALSXXHUTI-QEMPRMEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver assessed as inhibition of [14C]5-HT oxidation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 227.27, ALogP 1.88, HBA 4, HBD 2, PSA 63.55, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCCCOc2ccc(OCC(=O)O)cc2)cc1O
InChIKey: NOUNRUOWMZXJJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.36, ALogP 2.91, HBA 6, HBD 2, PSA 102.29, QED 0.5
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
InChIKey: HVEBZNLWMFBMFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.46, ALogP 3.34, HBA 8, HBD 1, PSA 104.18, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)COc1ccc2ccccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IDOVAMOXTVJEAV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.63, ALogP 5.95, HBA 6, HBD 1, PSA 83.09, QED 0.2
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: VXHFPPDFIQWUIM-IYMBJGSBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 550.79, ALogP 7.15, HBA 3, HBD 2, PSA 52.57, QED 0.31
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCCCC3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: RAZMIDKOXTUBLK-XALKRQMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 564.81, ALogP 7.54, HBA 3, HBD 2, PSA 52.57, QED 0.28
Compound (SMILES): CCCC[C@]12CCC(=O)C(CC)=C1c1ccc3[nH]nnc3c1C2
InChIKey: PYWHZNIQLVXCCU-LJQANCHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 4753 nM (pChEMBL 5.320000171661377)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.97, ALogP 5.06, HBA 6, HBD 2, PSA 77.2, QED 0.45
Compound (SMILES): CCC(C)[C@H](NCC1CCCO1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: NXIHJWJQJIGCQT-XPUKALDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 600.55, ALogP 7.15, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): CCC(C)[C@H](NCCCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: BOPWJLPYCLOJEY-NZVRHLSZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.53, ALogP 6.32, HBA 4, HBD 2, PSA 61.6, QED 0.31
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.51, ALogP 5.85, HBA 4, HBD 2, PSA 78.67, QED 0.37
Compound (SMILES): CN[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: VBNFABXFFQVOSG-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.46, ALogP 6.6, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)N(C)CCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MIFSERBMWGERMW-QEMPRMEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 492.71, ALogP 6.6, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1
InChIKey: KQROUHWYZMVGES-NDEPHWFRSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.64, ALogP 4.72, HBA 6, HBD 6, PSA 161.56, QED 0.15
Compound (SMILES): CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)Nc3ccc(C(=O)O)cc3)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1
InChIKey: MMBFJKGDPOYJNA-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.61, ALogP 5.52, HBA 6, HBD 7, PSA 190.66, QED 0.12
Compound (SMILES): CC(C)(C(=O)O)c1cc(-c2cccc(CNC(=O)Nc3c(F)cccc3F)c2)c(O)c(-c2cc3c(N)[nH]ccc-3n2)c1
InChIKey: KGPHQSIUJOQCDS-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.58, ALogP 6.1, HBA 5, HBD 6, PSA 153.36, QED 0.14
Compound (SMILES): CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)cc1
InChIKey: QWHZESJTJBNHNG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARbeta/delta by luciferase reporter gene transactivation assay in COS7 cells
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.58, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C[C@@H](C(=O)N[C@@H]1C[C@@H]2C[C@](c3cccc(O)c3)(C1)[C@@H](C)CN2CCCc1ccccc1)c1ccccc1
InChIKey: BSPKGUQPAQURPI-IICWZJEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 496.7, ALogP 6.06, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)[C@@H]2C[C@@H](NC(=O)C(C)(C)c3ccccc3)C[C@@]1(c1cccc(O)c1)C2
InChIKey: ASBPTJRKOKLUNT-XQKJNEPASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 508.71, ALogP 6.31, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3I)c3ccc(Cl)cc32)CC1
InChIKey: MZZWDJMFTYZXCL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 606.3, ALogP 5.72, HBA 5, HBD 1, PSA 51.18, QED 0.38
Compound (SMILES): CCNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2C3(C)C[C@@H](c4ccoc4)OC[C@@H]3C(=O)C[C@@]12C
InChIKey: OAHYMFUZPDTHKL-MJIKBLNVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 3.09, HBA 7, HBD 1, PSA 94.84, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3c(Cl)cccc3Cl)c3ccccc32)CC1
InChIKey: AZAYZAMZAPQNBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.29, ALogP 6.42, HBA 5, HBD 1, PSA 51.18, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2cccs2)CC1
InChIKey: ZSUTVDYILSHLQK-FQEVSTJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.57, ALogP 5.09, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2csc3ccccc23)CC1
InChIKey: TUQXAWVZCHPWJW-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.63, ALogP 6.25, HBA 4, HBD 1, PSA 49.57, QED 0.41
Compound (SMILES): CCC(C)[C@H](NCc1ccccc1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: BRQIREOLULHPMR-NMBPHSMGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 606.56, ALogP 8.17, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NYKBJLRPFUFPAX-NCOIDOBVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 630.35, ALogP -4.42, HBA 17, HBD 8, PSA 311.39, QED 0.11
Compound (SMILES): Nc1[nH]ccc2nc(-c3cc(C(=O)O)cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc1-2
InChIKey: KWCIYRGAGPFQMZ-SANMLTNESA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to f7a/TF complex
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.56, ALogP 4.05, HBA 6, HBD 6, PSA 161.56, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc32)CC1
InChIKey: XVHMGSVEPAPMBT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 514.84, ALogP 6.66, HBA 4, HBD 1, PSA 51.18, QED 0.4
Compound (SMILES): O=C(N[C@@H](CCN1CCC(c2noc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1
InChIKey: WJRHWKLKYSTKDD-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.61, ALogP 4.89, HBA 5, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C=C/COc2ccc3ccccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: YIMWDXKQDZTJRU-JXMROGBWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.57, ALogP 5.68, HBA 7, HBD 1, PSA 92.32, QED 0.2
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IHOHDDSSITWKEW-DAJGPNSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck-mediated exogenous peptide phosphorylation
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 282.25, ALogP 1.99, HBA 5, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CN(C)C)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)CC3(C)[C@H]2C1=O
InChIKey: RUUVSDJOLFLHAT-MJIKBLNVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 3.04, HBA 7, HBD 0, PSA 86.05, QED 0.68
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 expressed in CHO cells by [35S]GTPgammaS binding
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.84, ALogP 5.77, HBA 5, HBD 1, PSA 51.18, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: UHCJZKIXPWSANQ-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 525.64, ALogP 4.44, HBA 5, HBD 1, PSA 83.71, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: WIXIPZDYGHCQEX-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.58, ALogP 5.51, HBA 3, HBD 2, PSA 65.36, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2cn(C)c3ccccc23)CC1
InChIKey: CAWFJTGOUOKIJP-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 500.61, ALogP 5.52, HBA 4, HBD 1, PSA 54.5, QED 0.46
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 recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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 recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.19, ALogP -2.61, HBA 11, HBD 5, PSA 206.98, QED 0.3
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: YQOKDKXYGHIVEJ-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.59, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): Cc1nnc(Cc2ccccc2)n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: RYABNTCCFFMRSK-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.65, ALogP 4.86, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CC(C)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: ATMSNHXEYRRTQU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.44, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1ccccc1/C=C/CN1C[C@H](C)[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C3(c4ccccc4)CCCC3)C[C@@H]1C2
InChIKey: ADQGIQSGEOKLRL-RAGWYKPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as inhibition of DPDPE-stimulated [35S]GTP-gamma-S binding in presence of 1 uM GDP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.77, ALogP 7.15, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): CCC(=O)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: UPFVFWZGNRKYFG-CKYUGBRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CCCC(=O)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: HFDUOBCTKDZEPL-SXCGSZHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.52, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2c(Cl)cccc2Cl)CC1
InChIKey: VMXQPMPZXHOUFJ-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.44, ALogP 6.34, HBA 3, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIKey: SXQZVKOUDUGSCX-NRFANRHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.55, ALogP 4.76, HBA 5, HBD 1, PSA 68.03, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: WQMKKOKOWWDFGB-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.61, ALogP 5.82, HBA 3, HBD 2, PSA 65.36, QED 0.43
Compound (SMILES): CCN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1)C(C)CC
InChIKey: WPUJAXJNCWKVQY-IHZSNKTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 544.49, ALogP 6.99, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1
InChIKey: JQYDECSZBZCKFQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.3, ALogP 2.84, HBA 4, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): Cc1nc(C2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)no1
InChIKey: VOLKYJGHYYEMMU-FQEVSTJZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.51, ALogP 3.61, HBA 5, HBD 1, PSA 71.26, QED 0.79
Compound (SMILES): Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: SRYGGSYASXWGOY-QFIPXVFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MIP-1beta binding to CCR5 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.55, ALogP 3.58, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CCC(CC)CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3Cl)c3ccccc32)CC1
InChIKey: OXZIYWHPJYKWLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.41, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.92