lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: WZXCTCJIJVBAOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 460.48, ALogP 5.78, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QQDXQGDFJZPVRX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.5, ALogP 6.34, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: LAHPLBHKJGGIEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 488.53, ALogP 6.51, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-c4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GUEIWDLJEBMFMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.52, ALogP 6.88, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: JQOXVKXWQCMPRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.55, ALogP 6.81, HBA 5, HBD 0, PSA 60.67, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: BSNQJTLXVANSQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 529.58, ALogP 6.2, HBA 6, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: CBDKGOMYQLDSHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 533.6, ALogP 5.72, HBA 7, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4ccnc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GRHBEGZXUDYQLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 498.49, ALogP 5.4, HBA 7, HBD 0, PSA 78.49, QED 0.32
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding constant for MAPKAPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: WNXYNWFSYYZAPJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 301.43, ALogP 4.93, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]1
InChIKey: VYKYHNMLALBSPN-OERIEOFYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.16, ALogP -1.59, HBA 9, HBD 5, PSA 197.61, QED 0.35
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@H]12
InChIKey: KNSLYJICIDVPEX-CYBMUJFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CC(=O)O[C@@H]1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-SECBINFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-PSASIEDQSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OAIHHTWVJPYAAD-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: CIWNUMRVLNMGCJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.62, ALogP 3.58, HBA 5, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: JFHMZHGXQYAMNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.52, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: VZYCZNZBPPHOFY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1
InChIKey: LWLWWFQDABJJFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.55, ALogP 4.6, HBA 4, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(O)CN(CP(=O)(O)O)[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: PQLOPNDFAZZBHL-BHNWBGBOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Dissociation constant of the at EPSP synthase was determined
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.19, ALogP -1.87, HBA 7, HBD 7, PSA 222.36, QED 0.22
Compound (SMILES): CN(C)C1CCc2cc(O)c(O)cc2C1
InChIKey: JWLJBTDXCBIGBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Equilibrium dissociation constant against recombinant Dopamine receptor D1A expressed in COS7 cells
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 207.27, ALogP 1.52, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-IBGZPJMESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccccc2)CC1
InChIKey: GARXJOUQUSNOGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.53, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(N3CCCCC3)CC2)c1
InChIKey: YVHZFZYCWHQSCD-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 547.73, ALogP 3.49, HBA 5, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl
InChIKey: CZEUYEVFOZRSCP-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa 1 from CHO cells
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was measured in the guinea pig brain membranes using [3H]EK in the presence of 1 uM unlabeled DAMGO as radioligand
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was measured in the guinea pig brain membranes using [3H]EK in the presence of 1 uM unlabeled DAMGO as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound was measured against Opioid receptor kappa 1 on electrically stimulated guinea pig ileal longitudinal muscle myenteric plexus (GPI) at 100 nM preparation using U-50,488H as agonist
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
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 E297A mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 E297A mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 635.76, ALogP 3.35, HBA 8, HBD 4, PSA 110.65, QED 0.35
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
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 E297A mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor was determined using radioligand [3H]DPDPE in Guinea pig brain membranes.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the binding affinity to opioid receptor delta
Measurement: Ki = 0.99 nM (pChEMBL 9)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]EK from Opioid receptor delta 1 in guinea pig brain membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human DOR expressed in HEK293 cells assessed as inhibition constant by GTPgammaS assay
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat mu-opioid receptor was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat mu-opioid receptor was determined using [3H]diprenorphine as 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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against delta-opioid receptor in mouse vas deferens preparation using DADLE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against delta-opioid receptor in mouse vas deferens preparation using DADLE
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to Opioid receptor kappa 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: IC50 = 101 nM (pChEMBL 7)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranes range; Value ranges from (9.7-14.2)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from kappa opioid receptor
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 131.2 nM (pChEMBL 6.880000114440918)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: In vitro binding affinity against Opioid receptor kappa 1 in rat brain homogenates.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.1, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
InChIKey: OMUSJJBIQWMCAN-DYOOUZMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 6.96 nM (pChEMBL 8.15999984741211)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 561.69, ALogP 4.5, HBA 5, HBD 5, PSA 119.13, QED 0.18
Compound (SMILES): N/C(=N/Cc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GHAPLJBHDSIAQF-ZLFJBEIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 576.7, ALogP 4.08, HBA 6, HBD 6, PSA 145.15, QED 0.12
Compound (SMILES): N/C(=N/Cc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OAEPINWNHRSASK-ZLFJBEIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 596.13, ALogP 5.15, HBA 5, HBD 5, PSA 119.13, QED 0.16
Compound (SMILES): O=C1[C@@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZLMLSUIQTYFLKF-XKVUGNILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 431.53, ALogP 2.99, HBA 5, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)Oc1ccccc1O4
InChIKey: HJKPRFHQSGEUNO-ZBCONREDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.5, ALogP 3.12, HBA 6, HBD 2, PSA 71.39, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-PUKUCHAGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
InChIKey: WLGQGKOZUDOESI-NZHOUOPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-GDHDYFBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13
InChIKey: KVTPARWKGZYKAU-HUJPTLTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.53, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): O=C(Oc1ccc2c3c([nH]c2c1)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: YDIVJSMBPBAXTA-TZKLVDRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-KLWPZSMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-BESSAKRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: BYORKABZAJJLNM-TZKLVDRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-KLWPZSMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-KLWPZSMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): O=C(Oc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: MRKLHNJPXVBQFT-QZOULDPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-BESSAKRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-KLWPZSMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-BESSAKRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-BESSAKRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: SLGSSMYMICBOSP-QZOULDPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-FLQNDTOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: BNDYELSFPYVIDT-ATPOPXNDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki = 10903 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.51, ALogP 3.87, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: USUATCCCIDHRPH-DNIKMYEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.57, ALogP 3.27, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKFWFMQRXDJWRR-APKKWQIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.62, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XJIJVLIGDNTFBP-DCKFNVBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: DUMZLVMMOPXENF-JSZJOHKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 484.6, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HIVXXDSZTCJSFW-WDJVXPEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.59, ALogP 3.57, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DAGJGFYYIBDDIY-JSZJOHKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1cccc(OC)c13
InChIKey: PCHFIFRJLZPVPT-HMXCVIKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 341.45, ALogP 2.89, HBA 4, HBD 0, PSA 38.77, QED 0.79