lovingscience/chembl-v37-raw-activities huggingface dataset:
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 [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: PFEYQHAJVMQAQQ-UWYYDENCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 550.83, ALogP 6.24, HBA 4, HBD 0, PSA 78.3, QED 0.14
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(NC(=O)CBr)cc1
InChIKey: VIJCKBVNOPJBOC-AJDVHMBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 519.87, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N=C=S)cc1
InChIKey: OYLQZZGIZCVNHU-RAILZRAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441, ALogP 5.43, HBA 5, HBD 0, PSA 41.9, QED 0.34
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N=[N+]=[N-])cc1
InChIKey: NWPHEBPJAQQEFA-ZTTSMYDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal membranes.
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.93, ALogP 5.63, HBA 4, HBD 0, PSA 78.3, QED 0.26
Compound (SMILES): CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1
InChIKey: NJUNEVWBOUTAKR-ZCBCGHRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.52, ALogP -1.09, HBA 7, HBD 5, PSA 140.23, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](OC)[C@@H]1OC
InChIKey: QZTFHWRRWQNPAM-SONRMIBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to Adenosine A2A receptor
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.52, ALogP 0.99, HBA 10, HBD 2, PSA 130.07, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C=O)cc4)nc32)[C@H](OC)[C@@H]1OC
InChIKey: GDKDCKYAZLXMCX-NLEAXPPASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to Adenosine A2A receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.51, ALogP 1.35, HBA 9, HBD 2, PSA 134.25, QED 0.41
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 = 8900 nM (pChEMBL 5.050000190734863)
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 = 21900 nM (pChEMBL 4.659999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from monkey dopamine transporter
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCN1CCO[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: NEZSLNYDFZRLJR-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCO[C@@H]2c3cccc(O)c3OC[C@H]21
InChIKey: PQZVZHFVFJNYNL-DGCLKSJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H]1c2ccccc2C[C@H]1O
InChIKey: SHBRIUZJADVDHY-RWUKFNQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 558.72, ALogP 4.85, HBA 5, HBD 3, PSA 99.1, QED 0.33
Compound (SMILES): COC1=CC2CC(=O)N(C2)C1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: NIRLNZTUEPBPJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of hydrolysis of nitrocefin after 5 min pre-incubation with P99 beta-lactamases (class C)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.31, ALogP 1.4, HBA 6, HBD 0, PSA 98.98, QED 0.46
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)[C@H]2COc1ccc2c(c1)OCO2
InChIKey: CUWDCKZGAWYXEX-XFQGIKGNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 178 nM (pChEMBL 6.75)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 7.37 nM (pChEMBL 8.130000114440918)
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: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 813.96, ALogP -0.29, HBA 8, HBD 10, PSA 286.59, QED 0.08
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: OLTTXVKEAVBSNP-OLZOCXBDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.4, ALogP 0.72, HBA 4, HBD 1, PSA 81.16, QED 0.41
Compound (SMILES): COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@H]13
InChIKey: NLVQALDWFSJMGA-BJASRFDRSA-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.57, ALogP 2.81, HBA 5, HBD 1, PSA 57.8, QED 0.69
Compound (SMILES): COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: DTJQBBHYRQYDEG-JNBMDGLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 from guinea pig brain membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.48, ALogP 2.88, HBA 4, HBD 1, PSA 54.56, QED 0.84
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)[C@@]12CCCC[C@@H]1CCC2
InChIKey: MQGFJXIGONAWLT-VOICXWKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 578.79, ALogP 5, HBA 5, HBD 3, PSA 101.31, QED 0.33
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H]1C=C[C@@H](n3cnc4c(NC5CC5)nc(N)nc43)C1)OC2
InChIKey: IRYJGKPAUCFPPO-SQARSAPHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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]1c1cccc(I)c1)N2C
InChIKey: XUBVUMLIQBPHGD-LMRVLLHPSA-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 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(Cl)c1)N2C
InChIKey: MJIXKPYXAHNKGE-LMRVLLHPSA-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 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(F)c1)N2C
InChIKey: KBWLRHKLMPNABK-LMRVLLHPSA-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
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 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(N)c(Br)c1)N2C
InChIKey: LDJPMOIHMAEPSX-ASNHAOSHSA-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 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 353.26, ALogP 2.77, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(N)c(I)c1)N2C
InChIKey: MVPPCIDUAFXDAL-ASNHAOSHSA-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 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 400.26, ALogP 2.61, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(O)cc1)N2C
InChIKey: DBKSJEOGUWQRMX-QSFCEBDXSA-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.35, ALogP 2.13, HBA 4, HBD 1, PSA 49.77, 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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 100 nM (pChEMBL 7)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): C[C@H](c1ccccc1)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: JWZDCFNILWOTAP-QVDUQQMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): C[C@@H](c1ccccc1)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: JWZDCFNILWOTAP-DNEFNOKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 40800 nM (pChEMBL 4.389999866485596)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 53600 nM (pChEMBL 4.269999980926514)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.46, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: IEXALIKWYRGVDA-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.47, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: KILKAFDVKRZHIX-FCHUYYIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: LVJYNEMJRPWCNI-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 316.44, ALogP 3.66, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: RZJGYBAZIAUKGJ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.44, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: YARXSQHGGKDVBE-UUWJFWACSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.35, ALogP 4.87, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VJCOWILXIKFCRJ-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 5303 nM (pChEMBL 5.28000020980835)
Descriptors: MW 370.32, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: YMMCZDDFGLZQRH-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.78, ALogP 4.89, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CN(/C(S)=N/c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: CWSJWPMIKAFEDR-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 3267 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.39, ALogP 5.25, HBA 2, HBD 1, PSA 18.84, QED 0.43
Compound (SMILES): CN(C(=O)COc1cccc(Cl)c1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: STNKEHPJTIYUAI-CVEARBPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1cc(CCC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC
InChIKey: ZLRXOWWEHKSJGC-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.55, ALogP 3.51, HBA 5, HBD 0, PSA 51.24, QED 0.66
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: RNPOZNBXVJQRBY-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 314.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C(=O)CSc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: GOROEWQCTXXDJM-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.51, ALogP 3.64, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN(C(=O)Cc1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: HRGUDLWQAMLSOY-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.34, ALogP 3.86, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: BUFGEOWFEWGNLG-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: JUBNVWGVNWIXMB-DLBZAZTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 7551 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: MJMJEBIVRJGNCR-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.46, ALogP 3.57, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: KILKAFDVKRZHIX-YADHBBJMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)Cc1cccc2ccccc12)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: WHXOYHJXSJLTPK-FCHUYYIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)COc1ccc(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: GVAQFHOUCNTJJI-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: IHPVANFCGXCSFH-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 7212 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.46, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccccc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: NEEMFRCNPHEXRX-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.89, ALogP 3.75, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: CSVWEZDKEMVZHC-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.89, ALogP 3.75, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: YYQWHXMAQHKNHD-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 300.45, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN(C(=O)Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SXVVUDYHWDEOJZ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.44, ALogP 3, HBA 4, HBD 0, PSA 66.69, QED 0.61
Compound (SMILES): COc1cc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc(OC)c1OC
InChIKey: SJPGQPFBCGBOSA-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.52, ALogP 3.12, HBA 5, HBD 0, PSA 51.24, QED 0.72
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: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.35, ALogP 3.98, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: NINALMVLNXJRJC-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)cc1
InChIKey: DYSBBWUPHWMEHV-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 330.47, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: BTQIFFARIIWFPU-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 5952 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.33, ALogP 4.31, HBA 4, HBD 0, PSA 66.69, QED 0.53
Compound (SMILES): CN(C(=O)Cc1c(Cl)cccc1Cl)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: FYKYWEMMAMBGMQ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2N2CCCC2)c1
InChIKey: ZJCCHSSEBMHRLO-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.47, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccccc1CC(=O)N(C)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: XXUIHHCQRMCYSJ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.47, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: XFRBXJXHOVSGII-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2374 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.44, ALogP 3, HBA 4, HBD 0, PSA 66.69, QED 0.61
Compound (SMILES): CN(C(=O)Cc1ccsc1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: WJBSABKYCUWDRY-JKSUJKDBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.48, ALogP 3.16, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: CKUZGWDFPOYMNZ-JKSUJKDBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.48, ALogP 3.16, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN(C(=O)CCCOc1ccc(Cl)cc1Cl)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: RQIUSCCNFMWMFJ-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.39, ALogP 5.02, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C(=O)C1(c2ccccc2)CC1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: MGMPZCNAKUKYJV-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 6058 nM (pChEMBL 5.21999979019165)
Descriptors: MW 326.48, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C(=O)c1cccc2ccccc12)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: BRVCKDDOBWKXRT-LEWJYISDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.48, ALogP 4.32, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(CCc1ccc2ccccc2c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: LYOGXCPLWITLMQ-XZOQPEGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.52, ALogP 4.72, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: IEXALIKWYRGVDA-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.47, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CCCN(CCc1ccccc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cn([C@H]2C=C[C@]3(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C[C@H]23)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PHDYCBSZSFGCFE-LCBDJUJQSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required against Reverse transcriptase (RT)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.19, ALogP 0.31, HBA 9, HBD 5, PSA 214.68, QED 0.25
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 10 nM (pChEMBL 8)
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: Displacement of [3H]mazindol from cocaine binding site on Dopamine transporter (DAT)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.098 nM (pChEMBL 10.010000228881836)
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 Citrobacter freundii 1982 (class C)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 Citrobacter freundii 1982 (class C)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for binding affinity against opioid receptor mu in guinea pig brain membranes using [3H]- DAMGO as ligand
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for binding affinity against opioid receptor mu in guinea pig brain membranes using [3H]- DAMGO as ligand
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for binding affinity against opioid receptor mu in guinea pig brain membranes using [3H]- DAMGO as ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.58, ALogP 5.76, HBA 3, HBD 2, PSA 48.49, QED 0.41