lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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]naltrindole as radioligand
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE displacement.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity by its ability to displace [3H]DPDPE from delta receptor in homogenates of guinea pig brain
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]p-Cl-DPDPE
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.41, ALogP 1.69, HBA 5, HBD 1, PSA 59, QED 0.89
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity against Opioid receptor delta 1 in rat brain membranes using [125I]-D-Ala2-Leu5-enkephalin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity against Opioid receptor delta 1 in rat brain membranes using [125I]-D-Ala2-Leu5-enkephalin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
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: Inhibition of dopamine uptake at dopamine transporter.
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1
InChIKey: NJUNEVWBOUTAKR-ZCBCGHRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.49, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.89
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 344.41, ALogP 0.68, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZRQRPXGBXCPBLR-BENVESTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of Opioid receptor delta 1 by the displacement of delta-selective [3H]DSLET from brain membrane preparations.
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 912.05, ALogP 0.66, HBA 12, HBD 10, PSA 281.98, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCC(=O)NCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NLKULMDQSJKTBS-VXLRZWDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of Opioid receptor delta 1 by the displacement of delta-selective [3H]DSLET from brain membrane preparations.
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1026.16
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: PEAVNOCQOMOSQW-DRDDYJBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of Opioid receptor delta 1 by the displacement of delta-selective [3H]DSLET from brain membrane preparations.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.52, ALogP -1.09, HBA 7, HBD 5, PSA 140.23, QED 0.38
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 4087 nM (pChEMBL 5.389999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-RQZKWSAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.44, ALogP 4.2, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@H](O)[C@H]1N2C
InChIKey: NJIWTVLWXIINMO-QOEIZOLYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-SSUBCMSUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C
InChIKey: NJIWTVLWXIINMO-DEOINHEYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 from guinea pig brain membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1C=C[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2
InChIKey: IRYJGKPAUCFPPO-SQARSAPHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.45, ALogP 4.14, HBA 10, HBD 2, PSA 126.41, QED 0.41
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)c(C)c1)N2C
InChIKey: JWQGRCSMNJKNOQ-KCNJBTMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)c1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1
InChIKey: ZHQNCBQDCXZZPA-NUWOQIAWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter by displacement of [3H]nisoxetine radioligand from rat brain
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
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 labeled with [3H]bremazocine.
Measurement: Ki = 6986 nM (pChEMBL 5.159999847412109)
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-FCHUYYIVSA-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 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: KILKAFDVKRZHIX-YADHBBJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound towards dopamine-D2 receptor was determined in presence of [3H](-)-sulpiride radioligand
Measurement: Ki = 7352 nM (pChEMBL 5.130000114440918)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound towards Sigma opioid receptor was determined in presence of [3H](+)-3-PPP radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.35, ALogP 3.98, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CCCN(CCc1ccccc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1ccc(C2C3CC[C@H](C[C@H]2c2ccc(F)cc2)N3CCC(c2ccccc2)c2ccccc2)cc1
InChIKey: SGZZPXWMGBYGQL-VWYUDFMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 absence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.39, ALogP -1.65, HBA 5, HBD 1, PSA 104.02, QED 0.65
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1
InChIKey: KYTGKIHJZCIBCT-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.34, ALogP -0.59, HBA 5, HBD 3, PSA 150.11, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: FBCNAOZPYXZOOX-RQJHMYQMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.31, ALogP 0.01, HBA 5, HBD 1, PSA 104.22, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: ATUACDJWYMPIOV-BIIVOSGPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.23, ALogP -0.67, HBA 10, HBD 5, PSA 212.37, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@]314
InChIKey: ZEFONCRJOSMQGI-JKVWPPNKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was evaluated for binding affinity against Opioid receptor delta 1 in guinea pig brain membrane using [3H]- DPDPE as ligand
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was evaluated for binding affinity against Opioid receptor delta 1 in guinea pig brain membrane using [3H]- DPDPE as ligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was evaluated for binding affinity against Opioid receptor delta 1 in guinea pig brain membrane using [3H]- DPDPE as ligand
Measurement: Ki = 105.7 nM (pChEMBL 6.980000019073486)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: inhibitory activity on serotonin transporters in striated membranes using [3H]- paroxetine
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
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: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 21.68 nM (pChEMBL 7.659999847412109)
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), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to double the agonist concentration to achieve the original response in mouse vas deferens (MVD)
Measurement: Kd = 10 nM (pChEMBL 8)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration of an agonist to produce 50% of the maximum effect in guinea pig ileum (mu receptor) determined by Salvadori et al.
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.411 nM (pChEMBL 9.390000343322754)
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), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
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), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
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), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
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)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PVNQCTDTZFGLFA-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 2565 nM (pChEMBL 5.590000152587891)
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)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-WMEMMNBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.233 nM (pChEMBL 9.630000114440918)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): CN1C2CC[C@@H]1CC2c1ccnnc1
InChIKey: CZOBPXOJOUBLHR-KPPDAEKUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 189.26, ALogP 1.43, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: CMBIVIIMBVYXLE-DHLKQENFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.55, ALogP 4.08, HBA 4, HBD 3, PSA 95.24, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FCJHKDCKMOKADV-QNBYZOTOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 680.06
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1cc(Cl)nc(N)n1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LJRHHCQQRGXIOI-KELXWSOVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 758.19
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCSc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: YYPMHVQMQHODEM-YPLBYMLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 647.65
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: RYQMPGLCCOYWRL-DJFMQGRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 696.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PUAXFDUBSXIIPX-LGEWQPPBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 649.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ncnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: IONQLTMTCLNTBL-LGEWQPPBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 619.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QQRORDHWBPBFPB-QAESLYCISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 603.57
Compound (SMILES): CCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: KQQSKYMZRVXHEM-DJFMQGRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 726.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIKey: ASOVJVGZJDVADR-UCDXVGGRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.67, ALogP 2.26, HBA 8, HBD 5, PSA 121.65, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1[N+](=O)[O-])B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: LWXBFBPUMMACHQ-YPCYPUGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 648.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O.Cl
InChIKey: KXZSMOLMRHMZDG-PWGAQZMISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 460.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1nnnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FIGIOKBZLUCQEU-NFFAHRQRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 620.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ncccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: PSTRQUVIBZHGJW-YPLBYMLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 630.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNc1ccccn1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WFPBDRINDWLWLJ-DJFMQGRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for selectivity against trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 629.61
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VVZHRXSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIKey: TXZPROJVVZKUCS-AOJNWGRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=CCN1C[C@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: TXZPROJVVZKUCS-VRUMLPLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-YADARESESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67