lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-HZGVNTEJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Brc1ccc(C23CNCC2C3)s1
InChIKey: LSOGATNRWAQFDS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1cc(Cl)c(C23CNCC2C3)s1
InChIKey: CSGVNYGGRSSQOB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 234.15, ALogP 2.92, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1csc(C23CNCC2C3)c1
InChIKey: ZMLGMGRMDXTQCV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.29, ALogP 1.92, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C23CNCC2C3)s1
InChIKey: CRMGHEJTXVVOGH-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 233.26, ALogP 2.63, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Brc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: LSOGATNRWAQFDS-RCOVLWMOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1cc([C@@]23CNC[C@@H]2C3)cs1
InChIKey: PGFKJKVDCBANAD-DTWKUNHWSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCO2
InChIKey: YFLOOUXSBOBGEV-WCQYABFASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 201.27, ALogP 1.48, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCC2
InChIKey: JZZRHFYNTMGOKH-UONOGXRCSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 199.3, ALogP 2.04, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Fc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: RVRPCMWCFJXWDX-HZGVNTEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 183.25, ALogP 1.75, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): FC(F)(F)C(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: CMUMRMJYVCLJBN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.51, ALogP 4.96, HBA 5, HBD 3, PSA 75.97, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: IKMYJSYOOYHKEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.49, ALogP 4.19, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(N)=O)ccc3n2CC2CC2)cc1
InChIKey: SWTIHSWTLDQWNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.43, ALogP 3.53, HBA 4, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): CCCN(C)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UZTVZGCDXDFBLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UHBSARAUJNXBCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1
InChIKey: LAGLSJWXLIXNEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: XFWGEKHPBVFSFW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 584.5, ALogP 4.93, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
InChIKey: KSKRJZMRHSNRBX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CCOC(=O)C1=NCN2c3ccc(CC)cc3C(=O)N(C)CC12
InChIKey: RYODDIOYGKHDCF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 315.37, ALogP 1.48, HBA 5, HBD 0, PSA 62.21, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)c3ccc(Oc4ccc(Cl)cc4)c(Cl)c3)nc2c1
InChIKey: AJDHVQNHDFFNGF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.46, ALogP 7.07, HBA 7, HBD 3, PSA 124.71, QED 0.17
Compound (SMILES): Cc1ccc2[nH]c(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)nc2c1
InChIKey: SSNQSYVBMRUEPL-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 5.25, HBA 6, HBD 3, PSA 115.48, QED 0.34
Compound (SMILES): Fc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1
InChIKey: CFWHOTMOLFXUOB-NOZJJQNGSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 233.31, ALogP 2.9, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C23CNCC2C3)s1
InChIKey: PVSAJDIADUWXDF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C23CNCC2C3)cc1
InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 173.26, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: MFKUXMYVLLCVND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.63, ALogP 5.28, HBA 5, HBD 3, PSA 75.97, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QHVQCMAHEGNPBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 534.59, ALogP 5.89, HBA 5, HBD 2, PSA 73.07, QED 0.27
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: URTUULKRXQMCJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 498.66, ALogP 5.53, HBA 5, HBD 3, PSA 75.97, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: PMJHXDFPKIOWGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: WCXIQMXHYGYQBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.61, ALogP 5.84, HBA 4, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1
InChIKey: NIKRJWCSBDCYRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 4534 nM (pChEMBL 5.340000152587891)
Descriptors: MW 513.48, ALogP 6, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)nc1
InChIKey: RJYQAFGYQJXSBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: JRBGFUMWOKMSLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCNCCc1ccccc1C2
InChIKey: UVIMYNCSQBPMNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.34, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c3ccc(C#C[Si](C)(C)C)cc3c(=O)n(C)c12
InChIKey: LCCYGVBXMXVHRW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.48
Compound (SMILES): Cn1c(=O)c2cc(C#C[Si](C)(C)C)ccc2n2cnc(C(=O)OC(C)(C)C)c12
InChIKey: ZHNHRBPYLNHOJB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.54
Compound (SMILES): Cc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: DLOPLEOQMLMFQP-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 500.65, ALogP 5.26, HBA 7, HBD 2, PSA 104.62, QED 0.37
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: GVSOLJFUJAQHMA-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.62, ALogP 4.95, HBA 7, HBD 2, PSA 104.62, QED 0.4
Compound (SMILES): CC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: JBSJLJAZOOMRJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 548.61, ALogP 6.45, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: UBUCIIFBJIRGAF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 562.64, ALogP 6.62, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: LMDJCZQDFNSVLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 496.68, ALogP 6.39, HBA 4, HBD 3, PSA 66.74, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)cn1
InChIKey: UOHNZPHAELANCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(C)=O)ccc3n2CC2CC2)cc1
InChIKey: JBATWCPALJLYTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.46, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(C)=O)ccc3n2CC2CC2)cc1
InChIKey: KELZVQBRJRABQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC)ccc3n2CC2CC2)cc1
InChIKey: GNVSRVYLFPLWQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.45, ALogP 4.48, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1
InChIKey: SZQFSERSAVXUGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.57, ALogP 5.44, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CCCCC(N)P(=O)(O)C(=S)NCc1ccc(OC)cc1
InChIKey: AWYUNDXPHXMVGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.39, ALogP 2.82, HBA 4, HBD 3, PSA 84.58, QED 0.5
Compound (SMILES): CSC1SC(C(=O)c2ccc(Cl)cc2)C2CC(C)(C)CC(=O)C12
InChIKey: OGPGSYNCKSLJOF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.95, ALogP 4.95, HBA 4, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12
InChIKey: MWAUZLNCUAEKNR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.9, ALogP 4.31, HBA 4, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CSC1SC(C(=O)c2cccc([N+](=O)[O-])c2)C2CC(C)(C)CC(=O)C12
InChIKey: LNPLHXQOMCAECE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.2, HBA 6, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)s2)n1
InChIKey: UFAAMQPUYKMGBY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.93, ALogP 4.38, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: GVSOLJFUJAQHMA-OYRHEFFESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.62, ALogP 4.95, HBA 7, HBD 2, PSA 104.62, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QGMAGELKPVCCBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.62, ALogP 5.02, HBA 4, HBD 3, PSA 83.81, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: CLQLJTQBIWNDOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: NIHOPCQBRMVPHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.47, ALogP 4.2, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1
InChIKey: GSVIYFPRZFISQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 445.59, ALogP 5.77, HBA 5, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(C)C)ccc3n2CC2CC2)cc1
InChIKey: FLQBXYKSPXEKRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 4.55, HBA 4, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: HBNYOCFTGWIISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.58, ALogP 5.33, HBA 4, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1
InChIKey: NLFLRMAYNFDYHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.56, ALogP 4.99, HBA 4, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2ccccc12
InChIKey: SOYRXCGRSSKEAM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.77, ALogP 4.37, HBA 3, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): Cc1nn(Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)c1Br
InChIKey: BDLSZVUMZCCCHF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.27, ALogP 4.34, HBA 6, HBD 0, PSA 73.85, QED 0.49
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIKey: PQWFMLLNMPZMAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 480.58, ALogP 4.97, HBA 7, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21
InChIKey: VSANTXVSKFKREH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.61, ALogP 5.72, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(O)ccc21
InChIKey: WSASXNBCJQZQMK-MXVIHJGJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 4.66, HBA 8, HBD 3, PSA 124.85, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: IFRHRAPSJRMCTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
InChIKey: GCTTXJNUVGNBBQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.57, ALogP 3.23, HBA 5, HBD 3, PSA 100.88, QED 0.44
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at rat GnRH receptor by competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: NZVPBUFTQQUWAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 3475 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.6, ALogP 5.48, HBA 4, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN(C)C)cc1
InChIKey: ROXBNNWLTLUZPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: JYXQZWJZHPOXSH-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: QXZDLLBFWVISIF-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: UGNLDDCLOPBPBY-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.68, ALogP 5.35, HBA 8, HBD 2, PSA 113.85, QED 0.32
Compound (SMILES): CCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: XZWARNFFTTZXAA-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIKey: JODMSXNYADHQBE-RQNOJGIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.74, ALogP 6.27, HBA 8, HBD 2, PSA 113.85, QED 0.26
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCC3CCCC3)ccc21
InChIKey: KJIBSXNERLKBDV-DIVCQZSQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 584.77, ALogP 6.52, HBA 8, HBD 2, PSA 113.85, QED 0.23
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21
InChIKey: CWPADRJBQLPUCB-MCZWQBSQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.75, ALogP 6.53, HBA 8, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human puromycin sensitive aminopeptidase using Leu-pNA as substrate after 30 mins
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1nn(-c2ncccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: WCFLEQVQRJVHDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 4.25, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: PBXZYLMZCIWSJI-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.53, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccc(OCCN2CCCCC2)cc1
InChIKey: NWZBAOLXTYKHBF-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.51, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BNFGDCACLFCEOP-XUTLUUPISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.54, ALogP 4.6, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIKey: BOPZUSPNSRLAPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.52, ALogP 3.85, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C)cc3)cc1OC2(C)C
InChIKey: MOBRNYCBEKVFQX-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIKey: XTENLSMPGQKYON-NUGSKGIGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 528.2, ALogP 3.94, HBA 5, HBD 3, PSA 115.04, QED 0.36
Compound (SMILES): COc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: ITADOTUWBBIWST-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: SCWXJXQSCXJQET-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(F)ccc21
InChIKey: ZLPYRVBEOUJHQC-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.61, ALogP 5.09, HBA 7, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): Cc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIKey: SLRRKIAIUARVQX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.91, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: DNLUXEPSRJHLRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIKey: JFLLGMOAKXBLQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.54, ALogP 4.24, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: VSHZTCRSNWRICE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.53, ALogP 3.99, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: CMEVQXVSXFVNFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 417.55, ALogP 4.38, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C)c3)cc1OC2(C)C
InChIKey: TYEMPRZXIMIZIA-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccccc3C)cc1OC2(C)C
InChIKey: QNFSJEOLAMIHHY-TZIWHRDSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cc(C)cc(C)c3)cc1OC2(C)C
InChIKey: OWIJKSMNUUFXND-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.57, ALogP 6.95, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CCc1ccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: FWCLETPIGPWXKI-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 390.57, ALogP 6.89, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): Cc1c(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CCC23C)cnn1C
InChIKey: YXWCFPYLJKIHKI-JWQSNPHDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.53, ALogP 4.77, HBA 5, HBD 1, PSA 62.77, QED 0.59
Compound (SMILES): Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-AVRDEDQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1
InChIKey: SRLHPXQPUSGNLH-NLFFAJNJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.55, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Br)ccc21
InChIKey: LYRGDVXFHAZFHO-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 565.52, ALogP 5.71, HBA 7, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cc1cc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2cc1C
InChIKey: GLRUMVHZMOEWPW-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.68, ALogP 5.57, HBA 7, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): Cc1nn(-c2c(Cl)cccc2NS(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: JWHOPIWZAFADGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG in HEK293 cell membrane
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.03, ALogP 4.23, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCC2)cc1
InChIKey: DHZHDFSWNDEXHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.57, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCC2)cc1
InChIKey: PBYWRLYMVUMIFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1
InChIKey: WRVZBXHTUOPQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: VTAAKAFNMDGRKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 499.7, ALogP 6.72, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): CCCc1ccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: MZOOIDJUCGIQIU-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 404.59, ALogP 7.28, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C
InChIKey: GXMKPONJLTZWSW-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.5, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C
InChIKey: IKKCHJJZMJZQEO-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 380.5, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(Cl)cc3)cc1OC2(C)C
InChIKey: IRTQKPRGPXHPGU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 396.96, ALogP 6.98, HBA 2, HBD 1, PSA 29.46, QED 0.55