lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC1[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-DJNXLDHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1[C@@H](c2ccc(Cl)c(Cl)c2)CCN1[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: WLGJLJFCVDZNBO-MNEFBYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]EKC binding to Opioid receptor kappa 1 in guinea pig forebrain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.35, ALogP 4.72, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C3(C1)C2CCCN3C
InChIKey: JCINWKNLTDEYIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.85, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-IBGZPJMESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1
InChIKey: PJUYQWIDNIAHIZ-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1
InChIKey: PJUYQWIDNIAHIZ-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2C1CN2CCC1CC2
InChIKey: DZIUGYZZXPVEQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate after 20 mins by Ellman's assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.45, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=C1/C(=C\c2cccc3ccccc23)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: LDINXOXSKGHJMD-YFPTUXLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3)cc2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: DVOIJAPNWLCYFS-GXEXRNIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): O=C1/C(=C\c2ccc3ccccc3c2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: COXHSSWZQBEBOP-IEBSVTEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: LDINXOXSKGHJMD-FAAMKRAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C1/C(=C\c2c3ccccc3cc3ccccc23)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: VOALNYMYZLUFTA-TUVIIABQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: COXHSSWZQBEBOP-QUERJOBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: VOALNYMYZLUFTA-VGFCBMRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)C[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: DVOIJAPNWLCYFS-RWOSUFCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccccc2)CC1
InChIKey: GARXJOUQUSNOGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 380.53, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1
InChIKey: FYXWOKCKADGGGY-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: CWDMLSUBWFNYMH-DAFXYXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: UBUVSWQRLSPXCW-LWKPJOBUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 303.41, ALogP 2.55, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: OSPTZMBDYKZRKQ-DAFXYXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.43, ALogP 2.9, HBA 4, HBD 0, PSA 36.02, QED 0.86
Compound (SMILES): CN(C(=O)NCc1ccccc1)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: YFILXGYPMFAIER-AKRCKQFNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 1, PSA 65.12, QED 0.84
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3N(C)C12
InChIKey: TZWAHCVRZYUKJR-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: IUHMWLMDASQDJQ-WMCAAGNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 289.38, ALogP 2.12, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: VSPVCSDDENDBFH-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.54, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: BTXXUCVFDKNBPB-AMIZOPFISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.23, ALogP 2.29, HBA 2, HBD 2, PSA 62.12, QED 0.83
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Cl)cc4)ccc3N(C)C12
InChIKey: FAEIGAUSWCZPCA-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(N3CCCCC3)CC2)c1
InChIKey: YVHZFZYCWHQSCD-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 547.73, ALogP 3.49, HBA 5, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): Cc1[nH]c(C)c(-c2cccc3c2CC[C@H](N(C)C)C3)c1C
InChIKey: IYZPWHQHIBURIH-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 282.43, ALogP 4.03, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1
InChIKey: BAILJXDQIBWAPX-ZDCXKQOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.63, ALogP 4.07, HBA 4, HBD 4, PSA 90.04, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1
InChIKey: LUWOLSNFQZQQJX-SDLWSTGNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.66, ALogP 3.72, HBA 6, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): O=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)C(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HAAHXNKPCLVQID-AOILHKNMSA-D
Target: Antithrombin-III (SINGLE PROTEIN), Homo sapiens
UniProt: P01008
Assay: Dissociation constant for Antithrombin-III
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1494.25
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4)c3c2)cc1
InChIKey: KTTVLQCVCOFIAK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.54, ALogP 4.39, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIKey: YBJMLVFDIKAESP-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.52, ALogP 3.91, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(F)cc1Cl
InChIKey: KDPOEAJPSXPEJK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.9, ALogP 4.06, HBA 3, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc12
InChIKey: SNJKHGAVJNFFTR-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.93, ALogP 4.4, HBA 3, HBD 2, PSA 65.2, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1
InChIKey: SICBOEKIMCIIEA-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.46, ALogP 3.26, HBA 3, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1F
InChIKey: BQNZPWGLMFRZRQ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.45, ALogP 3.4, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12
InChIKey: VCOQJPVSRODBSW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1cccc(C(F)(F)F)c1
InChIKey: PDLRICHUZLNKIY-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3F)cc12
InChIKey: HOSRSHIDGRXHBP-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.48, ALogP 3.74, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: GPGKITHSXNNQNV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.46, ALogP 4.16, HBA 4, HBD 3, PSA 83.22, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12
InChIKey: AEMDBHPCLNORNP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 495.39, ALogP 4.21, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)sc2ccc(Cl)cc12
InChIKey: KQRPYRJEZVKCOI-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.05, ALogP 5.78, HBA 4, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Cl)c(Cl)c1
InChIKey: PEPNLUGXUMBWDE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.35, ALogP 4.57, HBA 3, HBD 3, PSA 73.99, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: ZGTSMVDQMGDNRS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.96, ALogP 4.27, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: IXFPVXLFUOYTCF-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4)c3c2)cc1
InChIKey: GHIHEXITYPJDFJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.49, ALogP 3.57, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: NWNWNIHKEGIODQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.49, ALogP 3.21, HBA 5, HBD 2, PSA 91.23, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl
InChIKey: CZEUYEVFOZRSCP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Cl)cc1
InChIKey: JPZREZRJDYDZQS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIKey: SHFRMMDFEJSQKA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.48, ALogP 3.74, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(I)cc1
InChIKey: SWRPUCLGLZFGDS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 481.36, ALogP 3.87, HBA 3, HBD 3, PSA 73.99, QED 0.48
Compound (SMILES): O=Cc1ccc(C(=O)Nc2cccc3c4c([nH]c23)C2Oc3c(O)ccc5c3[C@@]23CCN(CC2CC2)[C@H](C5)[C@]3(O)C4)cc1C=O
InChIKey: QWQJCNFKUGDCGU-SFFFNXARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu-opioid receptor from CHO cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 589.65, ALogP 4.45, HBA 7, HBD 4, PSA 131.96, QED 0.24
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: DKIVQMBUHVYDFC-IWRYZOJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 was measured in the guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 675.83, ALogP 3.83, HBA 9, HBD 4, PSA 110.79, QED 0.33
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4=C(C[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)C(c1ccccc1)C1=C(O4)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: AKPAHSIBCCFBBS-BHVVMNDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 was measured in the guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 752.91, ALogP 5.47, HBA 9, HBD 4, PSA 115.09, QED 0.27
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4sc5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: NQNVFVDZFZCYFC-YAUKWVCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of compound was measured against Opioid receptor mu 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric plexus (GPI)at 100 nM preparation using DAMGO as agonist
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 678.85, ALogP 4.56, HBA 9, HBD 4, PSA 105.86, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YZZSCHIRBXQHLG-NKHHQPSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.03, ALogP 5.99, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WRVDUHKCIPYGNZ-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSOFQIRSCHLMHR-MSQQPOPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HGXDYBCPHNQUIY-FQYQUSJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]DADLE (1.3-2.0 nM) to rat brain membranes
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: HDKIEIZPXNNDMH-IWRYZOJTSA-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 675.83, ALogP 4.13, HBA 8, HBD 4, PSA 110.65, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4
InChIKey: HUWWGEQBJZGBDA-ZQUSMLRHSA-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 635.76, ALogP 3.35, HBA 8, HBD 4, PSA 110.65, QED 0.35
Compound (SMILES): N=C(N)N1CC[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(CCN2CC1CC1)[C@H]4O5
InChIKey: SJJIMQDQSSJWDN-RUCLRZJRSA-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 1r in COS-7 cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 649.75, ALogP 2.31, HBA 8, HBD 7, PSA 171.52, QED 0.16
Compound (SMILES): COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UFSBESMXMNBZHB-BQRPEJFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.53, ALogP 3.58, HBA 5, HBD 3, PSA 77.95, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4-c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XZBLPOKMIVGXML-SSHYCOHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.6, ALogP 5.04, HBA 5, HBD 2, PSA 57.86, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: VECXQDCLXMGFFX-NWLHHKGPSA-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 605.74, ALogP 3.93, HBA 7, HBD 4, PSA 101.42, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KXQMACNKPIFADJ-UAZYKBCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 493.4, ALogP 4.34, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(F)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GKAYFPSXBGBKFN-UAZYKBCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): C=C1CC2(CCC3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)C2O6)OC1=O
InChIKey: NSWUMSODAMAGRB-CMYGAJIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.48, ALogP 2.2, HBA 6, HBD 2, PSA 79.23, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HTYCDZLDBAZXNO-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 0.407 nM (pChEMBL 9.390000343322754)
Descriptors: MW 426.52, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5
InChIKey: LHABVQRHEYQPMS-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for k opioid receptor was determined using [3H]U-69593 radioligand in Guinea pig brain membranes
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 526.68, ALogP 4.83, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGXUQUPBNGMMPM-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc45)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNLMNSUTXWVHPN-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the binding affinity to Opioid receptor mu using [3H]DAMGO as radioligand in guinea pig brain membrane
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.54, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QNVKCXXNTZQSAE-VSHLJNTCSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.48, ALogP 1.46, HBA 5, HBD 3, PSA 82.03, QED 0.74
Compound (SMILES): N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: XDKOGAAFSBGLBO-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human KOR receptor stably expressed in HEK293 cells assessed as inhibition constant by GTPgammaS assay
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UYFZXRFRBFUSKY-NVHRKQFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]diprenorphine radioligand
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)Nc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: LTENWTKKSMWWCO-NVHRKQFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]diprenorphine radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@H]1CNCC[C@@H]1C2
InChIKey: SZENRBNMGXKTPI-IRSBHUGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against kappa-opioid receptor in guinea pig ileum longitudinal muscle using ethylketazocine
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.64, ALogP 2.75, HBA 6, HBD 3, PSA 69.89, QED 0.61
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1C2
InChIKey: BCPUGGCDIQTIQA-NDKXRCAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against kappa-opioid receptor in guinea pig ileum longitudinal muscle using ethylketazocine
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 621.78, ALogP 4.8, HBA 7, HBD 2, PSA 87.4, QED 0.44
Compound (SMILES): O=Cc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1C=O
InChIKey: IROYYIATGDSDTC-QSYHEVDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]- diprenorphine binding to Opioid receptor mu 1 (83 fmol/mg protein) stably expressed in membranes from CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 559.62, ALogP 1.5, HBA 8, HBD 4, PSA 145.27, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-GNUVVZJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-LRLHPVAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PFHGRTXJSIKXPW-GNUVVZJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: IC50 = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.41, ALogP 2.29, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Br)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FKIMQZYKFBLWAV-LRLHPVAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 406.32, ALogP 2.72, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC12CCC(=O)C3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: LEZJEUHTDDKUOY-WSJKKYGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes range; Value ranges from (0.32-0.91)
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 489.02, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CC(C)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JZIDYGOQFGSPBI-VKQIGKSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 547.1, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): C=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HRGWOBWNQPZNAE-VKQIGKSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.08, ALogP 4.88, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): C#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BGPVJFXENKTUOS-VKQIGKSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 543.06, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): N#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZBEAPJFBGFTEGP-XHHGYVPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 544.05, ALogP 4.21, HBA 6, HBD 1, PSA 91.66, QED 0.53
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: DHBKAQUJRFTZOM-MNKNVGQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.63, ALogP 5.45, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): COC(=O)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DIFNRVFIVBFMQU-KNJNRNFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 577.08, ALogP 3.86, HBA 7, HBD 1, PSA 94.17, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(OCC5CC5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: NCTBMRDHRHPUBF-TVGHXLIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 559.11, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YMXIFQQEPLWWIN-VKQIGKSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity against Opioid receptor mu 1 (DAMGO) opioid receptor in rat brain homogenates.
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 547.1, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): COC(=O)CC(SCC(N)C(=O)O)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PPTZLRVVMLVSKV-KYRBCQOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against mu-opioid receptor in guinea pig ileum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.68, ALogP 0.52, HBA 10, HBD 5, PSA 171.65, QED 0.25
Compound (SMILES): COC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CMXFDERRQSFBJM-DUFLPTJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against mu-opioid receptor in guinea pig ileum
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 761.85, ALogP -1.02, HBA 13, HBD 8, PSA 267.15, QED 0.09
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
InChIKey: OMUSJJBIQWMCAN-DYOOUZMRSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CCCN/C(=N\CC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VUUJBRRBZNBKAX-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 22.44 nM (pChEMBL 7.650000095367432)
Descriptors: MW 567.73, ALogP 4.75, HBA 5, HBD 5, PSA 105.14, QED 0.21
Compound (SMILES): N/C(=N/Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: SASAZVARTCQBSS-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 26.28 nM (pChEMBL 7.579999923706055)
Descriptors: MW 606.68, ALogP 4.41, HBA 7, HBD 5, PSA 162.27, QED 0.09
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc([N+](=O)[O-])cc1
InChIKey: HCJUFDKLTMZAFF-VHZJUZHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 634.74, ALogP 4.13, HBA 7, HBD 5, PSA 162.27, QED 0.08
Compound (SMILES): CCCC/N=C(\NCCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: MWZUYJCNRGOMSC-XCQSDYEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 18.27 nM (pChEMBL 7.739999771118164)
Descriptors: MW 583.78, ALogP 5.53, HBA 5, HBD 5, PSA 105.14, QED 0.13
Compound (SMILES): CCC/N=C(\NCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FRZMZWOZKHSEPL-YIAOTGBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 555.72, ALogP 4.75, HBA 5, HBD 5, PSA 105.14, QED 0.21
Compound (SMILES): N/C(=N/Cc1ccc(O)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: DZTFAJAJXXLJSD-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 577.69, ALogP 4.21, HBA 6, HBD 6, PSA 139.36, QED 0.15
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(N/C(=N/CC6CC6)NCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VYGKEOJOVOFPGO-DAZROVDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 17.73 nM (pChEMBL 7.75)
Descriptors: MW 615.78, ALogP 5.54, HBA 5, HBD 5, PSA 105.14, QED 0.14
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(N)cc1
InChIKey: BAGSWFVPCZQGHT-VHZJUZHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 604.76, ALogP 3.8, HBA 6, HBD 6, PSA 145.15, QED 0.11
Compound (SMILES): CCCC/N=C(\NCCCC)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: ZRUAIILLUMGCGM-XRQFBBPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 611.83, ALogP 5.25, HBA 5, HBD 5, PSA 105.14, QED 0.12
Compound (SMILES): N/C(=N/Cc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: RZHLYZRQVRGDTC-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 14.16 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.69, ALogP 4.21, HBA 6, HBD 6, PSA 139.36, QED 0.15
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(Cl)cc1
InChIKey: QVNQMMJZMWHYPE-VHZJUZHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 624.19, ALogP 4.87, HBA 5, HBD 5, PSA 119.13, QED 0.15
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccccc1
InChIKey: ZJXDXDBINNENEV-VHZJUZHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 589.74, ALogP 4.22, HBA 5, HBD 5, PSA 119.13, QED 0.16
Compound (SMILES): N/C(=N/Cc1ccccc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: BBLCKPUTLBGITK-ZLFJBEIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 561.69, ALogP 4.5, HBA 5, HBD 5, PSA 119.13, QED 0.18