lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N/Cc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GHAPLJBHDSIAQF-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.7, ALogP 4.08, HBA 6, HBD 6, PSA 145.15, QED 0.12
Compound (SMILES): N/C(=N/Cc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OAEPINWNHRSASK-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 29.78 nM (pChEMBL 7.53000020980835)
Descriptors: MW 596.13, ALogP 5.15, HBA 5, HBD 5, PSA 119.13, QED 0.16
Compound (SMILES): O=C1[C@@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZLMLSUIQTYFLKF-XKVUGNILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 431.53, ALogP 2.99, HBA 5, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)Oc1ccccc1O4
InChIKey: HJKPRFHQSGEUNO-ZBCONREDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.5, ALogP 3.12, HBA 6, HBD 2, PSA 71.39, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-PUKUCHAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
InChIKey: WLGQGKOZUDOESI-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against delta opioid receptor using [3H]naltridole ligand
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-GDHDYFBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13
InChIKey: KVTPARWKGZYKAU-HUJPTLTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.53, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): O=C(Oc1ccc2c3c([nH]c2c1)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: YDIVJSMBPBAXTA-TZKLVDRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4c(-c5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: ILZXOOGQPIFULM-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.6, ALogP 5.53, HBA 3, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Cc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HNCUVZVXDCZORK-ORZNUPDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.53, ALogP 4.18, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4c(-c5ccco5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GIRHPTYKUIOUEX-UDKDNODWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.57, ALogP 5.13, HBA 4, HBD 2, PSA 61.63, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-BESSAKRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: BYORKABZAJJLNM-TZKLVDRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): O=C(Oc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: MRKLHNJPXVBQFT-QZOULDPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-BESSAKRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-BESSAKRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-BESSAKRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1cccc(-c2ccc3c4c2O[C@@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: RYVAAONGSGXIGR-KLWPZSMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: SLGSSMYMICBOSP-QZOULDPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-FLQNDTOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: BNDYELSFPYVIDT-ATPOPXNDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its ability to displace [3H]DADLE from delta receptor in rat brain.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.51, ALogP 3.87, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): C=Cc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JKBOCGBMQDHFHI-HLJLCZKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.54, ALogP 4.51, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: USUATCCCIDHRPH-DNIKMYEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 515.57, ALogP 3.27, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKFWFMQRXDJWRR-APKKWQIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.62, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XJIJVLIGDNTFBP-DCKFNVBLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: DUMZLVMMOPXENF-JSZJOHKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.6, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HIVXXDSZTCJSFW-WDJVXPEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 529.59, ALogP 3.57, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DAGJGFYYIBDDIY-JSZJOHKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1cccc(OC)c13
InChIKey: PCHFIFRJLZPVPT-HMXCVIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.45, ALogP 2.89, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCOc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-QLBJFCOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: ZAQLTGAFVMGUMB-NUWOQIAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@@H]1C(O)(c1ccccc1)C(c1ccccc1)C2
InChIKey: XDCPCJCLZKXXMD-ADEKHHIBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against Dopamine transporter using 0.5 nM [3H]WIN-35428 as radioligand
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 293.41, ALogP 3.52, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): C[C@@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KWQFWETISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): C[C@H](CS)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-LDYMZIIASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCS
InChIKey: QZOWSKIEYKMBES-JTQLQIEISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-VHSZZVNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 9138 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-TVZXLZGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 8446 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZRSCTRATMGUJCI-VHSZZVNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.71, ALogP 5.38, HBA 4, HBD 0, PSA 18.95, QED 0.36
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: AXKYVPUYHSJRKK-STSQHVNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.52, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)OC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PLYWNLJKNBHVGP-IMWIBFENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.54, ALogP 4.15, HBA 5, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZDXWLVFBWXZKLT-WENCSYSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.59, ALogP 5.43, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: CZPZQMXAJDWBFP-WUAGFBKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.28, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C#CCN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: JNVOFPVDNOCHFN-VXLLPVPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.27, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCc1ccc(C2C[C@H]3CCC([C@H]2C(=O)OC)N3C/C=C/I)cc1
InChIKey: LRZIIDDMLMCOJY-FFAMEXPXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.36, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-PBYXQSIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2Cc1ccccc1C
InChIKey: OZEKSHNBMDIPKA-XBCQCDMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.37, ALogP 4.91, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=C(Br)CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: DLPVJOABBWHGLU-VXLLPVPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.18, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C/C=C/CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: WIPQYHNDILMGTM-LRCAITRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.31, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(C(C)C)cc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: IFHWCFRFKGCQMZ-JWUMYIAMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.36, ALogP 4.87, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: LHWWGOZQUDVOEX-PSOYPTMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 350.42, ALogP 2.01, HBA 5, HBD 1, PSA 54.82, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: GHRXFFIPNFMWLA-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.96, ALogP 4.33, HBA 5, HBD 1, PSA 54.82, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: SEZIWIPCUUCNMT-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.52, ALogP 3.68, HBA 5, HBD 1, PSA 54.82, QED 0.68
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: QLUHBBPMGPGYMW-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3[C@H]1C5
InChIKey: GRNLHIJZMLLROK-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: VFSKBAPCGVOKRI-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.39, ALogP 4.14, HBA 5, HBD 2, PSA 65.82, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: MVNIBXTXVYCLEI-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5
InChIKey: BMECSLWZPCVUJH-QRKUABHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.39, ALogP 1.71, HBA 5, HBD 2, PSA 65.82, QED 0.77
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: GIOSDNMGKPCMPH-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.97, ALogP 4.58, HBA 5, HBD 2, PSA 65.82, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3[C@H]1C5
InChIKey: UYVJZQXUZSFCBU-OVNNNXKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: YMQBQNZSHDBDTL-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor by radioligand binding assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3[C@H]1C5
InChIKey: YVSJJZSJQLXGBW-YCULYRLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: RLITVHVDMDWVTR-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.41, ALogP 4.44, HBA 5, HBD 1, PSA 54.82, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5
InChIKey: AYGOLJCOJMGZAR-ILWKUFEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.39, ALogP 2.59, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: PFCJBVJVJPUGBT-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PAESXPKWFLPKAY-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YAIPVGIZVNJFSG-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.53, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: AQESDYHCPQZRRJ-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.48, ALogP 3.7, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CC(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: HWYXZCQCAXCQOR-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: IWSGNBBJILPDPI-CSZVXOJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.58, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GTZZJXACLAMRNF-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.52, ALogP 3.96, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YZUKMCNAQHMHIQ-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-RNKIXQAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: BEVXSLFDRXFERL-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.55, ALogP 4.21, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YYMLAPSSCTYSTC-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GOLXYWIDKOWDCQ-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.6, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.45
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: UYFOANFUTFLIOV-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.52, ALogP 3.82, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DGQGMYGYVZPSDF-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates using [3H]DIDI as radioligand
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.56, ALogP 4.57, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SHXTYPBRXDOEOV-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.52, ALogP 4.01, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1NC(=O)CBr)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: ACZLURNJNGLBMO-PSORGERQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.36, ALogP 1.88, HBA 5, HBD 2, PSA 71.03, QED 0.53
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1N=C=S)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: NVMMSQRFUQJVRL-ILSURYQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.49, ALogP 2.47, HBA 6, HBD 1, PSA 54.29, QED 0.48
Compound (SMILES): COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: FXPIRWWMNVRGSD-BHIYHBOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity by its ability to displace [3H]DAMGO from mu receptor in homogenates of guinea pig brain
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 315.41, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: MVOHYLTVHSTRCD-ATZDWAIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.41, ALogP 2.04, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4C12CCN(C)[C@@H]3C5
InChIKey: WJWYCYGMXCHSSR-YFBNHLGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.51, ALogP 1.21, HBA 7, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)CS)[C@H]1C5
InChIKey: IFWCCHXFUMLVAF-WEZQJLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 374.46, ALogP 0.8, HBA 6, HBD 3, PSA 78.87, QED 0.67
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: VCBKOGTZQNFBOT-ATZDWAIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H][DAMGO] from mu opioid receptor of rat brain membranes
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 331.41, ALogP 1.69, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: FZMIRDYCNXDMGZ-BSWAZPDLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 285.34, ALogP 1.04, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N)CC[C@@]3(O)[C@H]1C5
InChIKey: KMVAXAKRXABEMD-NZQXGWJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity against Opioid receptor mu 1 in rat brain membranes using [125I]-Tyr-D-Ala-Gly-NMePhe-Met
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.37, ALogP 0.5, HBA 5, HBD 3, PSA 78.95, QED 0.65
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N)CC[C@@]3(O)[C@H]1C5
InChIKey: KMVAXAKRXABEMD-BGMJHJHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity against Opioid receptor mu 1 in rat brain membranes using [125I]-Tyr-D-Ala-Gly-NMePhe-Met
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.37, ALogP 0.5, HBA 5, HBD 3, PSA 78.95, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: VHOJNKFFCXAXME-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 400.48, ALogP 3.35, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CCCO2)CC[C@]314
InChIKey: JYPQIBMWBJBMFO-PNBMQISFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.64, ALogP 4.25, HBA 6, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIKey: FJJLQZCJBYGMID-ODRDEDCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.67, ALogP 5.32, HBA 5, HBD 0, PSA 48, QED 0.36
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIKey: RZYIZTFGVJVPEF-ZBBWKFRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 473.61, ALogP 4.57, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: YCVWSXMAEATMKR-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.56, ALogP 3.96, HBA 5, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: SFSHJEFDHGWFLD-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 447.58, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.65
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCCO2)[C@H]1O5
InChIKey: WYNXSVPUCGXOSY-WFGIOELNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.61, ALogP 3.95, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
InChIKey: IGJGVONOVSZTLU-KYXYXWHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.65, ALogP 5.02, HBA 5, HBD 1, PSA 59, QED 0.43
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(NC(=O)CBr)cc1
InChIKey: OXRXFSKNIHGCRU-MAUYYQPMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.43, ALogP 3.81, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(N=[N+]=[N-])cc1
InChIKey: OAYDMTVHPKDZQE-JGVPYUGNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 0, PSA 104.6, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N)c(I)c1
InChIKey: QFSPRCFKRIHDRH-UWYYDENCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.83, ALogP 4.88, HBA 4, HBD 1, PSA 55.56, QED 0.34
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIKey: XFDVAPZJHKZTNE-JGVPYUGNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.48, ALogP 3.39, HBA 7, HBD 0, PSA 98.98, QED 0.37
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(N)cc1
InChIKey: SCOHSAGQPWTNRN-JGVPYUGNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.5, ALogP 3.06, HBA 6, HBD 1, PSA 81.86, QED 0.58
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N)cc1
InChIKey: VUMBHSIUPKOPEK-ZTTSMYDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 398.93, ALogP 4.27, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(N=C=S)cc1
InChIKey: YFNOQEKRUIFWNP-FJPMACBPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.56, ALogP 4.21, HBA 7, HBD 0, PSA 68.2, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N=[N+]=[N-])c(I)c1)N2C
InChIKey: KHVIZTSKUUXZHP-BOMXSZCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 426.26, ALogP 3.97, HBA 4, HBD 0, PSA 78.3, QED 0.24
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccccc1
InChIKey: WSTBUYSFCXEAIP-JGVPYUGNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIKey: NIAWVABUSUNUMW-ZTTSMYDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 428.92, ALogP 4.6, HBA 5, HBD 0, PSA 72.68, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)c(I)c1)N2C
InChIKey: MVPPCIDUAFXDAL-BOMXSZCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 400.26, ALogP 2.61, HBA 4, HBD 1, PSA 55.56, QED 0.47