lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-QLBJFCOMSA-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 = 263.03 nM (pChEMBL 6.579999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
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), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KWQFWETISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
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): 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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
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(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZDXWLVFBWXZKLT-WENCSYSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the binding affinity towards mu opioid receptor in rat brain homogenates using [3H]DAMGO as radioligand
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
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 rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
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 rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity by its ability to displace [3H]-U-69,593 from kappa receptor in homogenates of guinea pig brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
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 rat brain membranes (Opioid receptor delta 1)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]U-69593
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.41, ALogP 1.69, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: VHOJNKFFCXAXME-LJYZBVLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.65, ALogP 5.02, HBA 5, HBD 1, PSA 59, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C
InChIKey: NFYQZRCMOMKICY-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: WZKKHNQPRSDJFT-YIBUMMLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.41, ALogP 0.68, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NFYVFUGESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from monkey dopamine transporter
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from monkey dopamine transporter
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)[C@H]2COc1ccc2c(c1)OCO2
InChIKey: CUWDCKZGAWYXEX-XFQGIKGNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1[C@H](COc1ccc3c(c1)OCO3)[C@H](c1ccc(F)cc1)C2
InChIKey: CUWDCKZGAWYXEX-PKEJDKSOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COc1ccc3c(c1)OCO3)[C@H](c1ccc(F)cc1)C2
InChIKey: CUWDCKZGAWYXEX-BRLUZMBRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)[C@@H]2COc1ccc2c(c1)OCO2
InChIKey: CUWDCKZGAWYXEX-BLMTVLTRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@@H]2COc1ccc2c(c1)OCO2
InChIKey: CUWDCKZGAWYXEX-VYLRAECFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COc1ccc3c(c1)OCO3)[C@@H](c1ccc(F)cc1)C2
InChIKey: CUWDCKZGAWYXEX-ZNBHLAFESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RSZGGZUMSYSTES-HJCKZFGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 813.96, ALogP -0.29, HBA 8, HBD 10, PSA 286.59, QED 0.08
Compound (SMILES): COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: DTJQBBHYRQYDEG-JNBMDGLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 from guinea pig brain membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): CC(C)c1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1
InChIKey: ZHQNCBQDCXZZPA-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.87, ALogP 4.58, HBA 4, HBD 0, PSA 42.16, QED 0.82
Compound (SMILES): COc1ccc(-c2noc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)n2)cc1
InChIKey: UHKLODIEZLNQLP-IDGBJLRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.92, ALogP 5.13, HBA 5, HBD 0, PSA 51.39, QED 0.6
Compound (SMILES): CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CRFVEDCLMMPTKU-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1
InChIKey: QSHBOMWRGOGQOF-WXLSXGNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 283.37, ALogP 3.11, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1
InChIKey: VULTYTWXYKTCJU-WXLSXGNJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 317.82, ALogP 3.77, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2c2nc(-c4ccccc4)no2)N3C)cc1
InChIKey: WYJIEKRDCVWTRP-HJLBWTBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccc(Br)cc2)no1
InChIKey: FVBNPVXVBDJFEC-UVHRUJRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.79, ALogP 5.89, HBA 4, HBD 0, PSA 42.16, QED 0.49
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccc(Cl)cc2)no1
InChIKey: WIOSJRNBAZNBKL-UVHRUJRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.34, ALogP 5.78, HBA 4, HBD 0, PSA 42.16, QED 0.55
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccccc2)no1
InChIKey: MLEBXCGNNIYOSJ-UVHRUJRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-IDGBJLRDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter by displacement of [3H]- paroxetine radioligand from rat brain
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DOONUQVQAZPUIE-GCXHJFECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 8, PSA 259.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DOONUQVQAZPUIE-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 8, PSA 259.57, QED 0.05
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: IHPVANFCGXCSFH-DLBZAZTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593. radioligand
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.46, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: KILKAFDVKRZHIX-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]bremazocine radioligand
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1N)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: WRHAGKLNUCUJGJ-MSOLQXFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound towards Dopamine receptor D2 was determined in presence of [3H](-)-sulpiride radioligand
Measurement: Ki = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 384.35, ALogP 3.98, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3CCC(c2ccccc2)c2ccccc2)cc1
InChIKey: SGZZPXWMGBYGQL-VWYUDFMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.64, ALogP 8.29, HBA 1, HBD 0, PSA 3.24, QED 0.25
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3Cc2ccccc2)cc1
InChIKey: BFSNZDLQLAIWKQ-XVEYRBBLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 389.49, ALogP 6.27, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3CCCc2ccccc2)cc1
InChIKey: HMCBNLGRMGUNCH-AUYMLDHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.54, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-QAJIEZEQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3CCCCc2ccccc2)cc1
InChIKey: HHGRRWHYCCTJGT-QUHHQKPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.57, ALogP 7.09, HBA 1, HBD 0, PSA 3.24, QED 0.36
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC(C2c2ccccc2)N3CCc2ccccc2)cc1
InChIKey: VRZKLUWXHSBNPD-AUYMLDHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.56, ALogP 6.34, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): Fc1ccc(OCCN2C3CC[C@@H]2C[C@@H](c2ccc(F)cc2)C3c2ccc(F)cc2)cc1
InChIKey: NQOOVQXFRXKCNC-RDEYHAFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.51, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3CCc2ccccc2)cc1
InChIKey: TULWTCRECLIYGX-PQYSPHAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki > 1.3 nM (pChEMBL 8.88599967956543)
Descriptors: MW 403.52, ALogP 6.31, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)C2c1ccc(F)cc1
InChIKey: HXQXDKYGUZKIHL-ZMTPEHOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at striatal nerve endings by serotonin transporter
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.39, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2C[C@@H](N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
InChIKey: CKWXMNDKAZLYMW-YSSBGUOXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 338.39, ALogP -1.65, HBA 5, HBD 1, PSA 104.02, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIKey: ZEFONCRJOSMQGI-JKVWPPNKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was evaluated for binding affinity against the opioid receptor kappa in guinea pig brain membranes using [3H]- U-69,593
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.57, ALogP 5.29, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIKey: FZLPZVPOKOYQGI-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was evaluated for binding affinity against the opioid receptor kappa in guinea pig brain membranes using [3H]- U-69,593
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 4.41, HBA 4, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)N(C/C=C/c2ccccc2)CC[C@]314
InChIKey: IDQUAQRNJGIRIN-UKOLQDBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was evaluated for binding affinity against the opioid receptor kappa in guinea pig brain membranes using [3H]- U-69,593
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.58, ALogP 5.76, HBA 3, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: QCRUGFCHRLZVTK-VEZWFGLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccccc1)[C@@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-OAHAVBBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: BGNPBRDPWFXAKX-SMVLHYPJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: OMBOXYLBBHNWHL-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCC[C@H]1C(c2ccc(F)cc2)C[C@H]2CCC1N2C
InChIKey: RRYKNJJWPDGZLY-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: ZWPCJQABQGIZIQ-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-UEKLYDJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: JXFPKICARFQMQZ-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 555.64, ALogP 2.52, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-JHVJFLLYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.241 nM (pChEMBL 9.619999885559082)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: DANFDLDCLSODGV-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 511.63, ALogP 3.07, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-SZJUTTIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C(=O)O
InChIKey: DXOXCVOYUDIQCK-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 3193 nM (pChEMBL 5.5)
Descriptors: MW 541.61, ALogP 3.02, HBA 7, HBD 4, PSA 150.78, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: GKMIMMIVGJGXPV-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-NQERJWCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53