lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(-c2ccc(N3CCCCCC3)nc2)c(C)c1
InChIKey: FGLRCGOWKMIOPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.4, ALogP 4.14, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): Nc1cccnc1-c1ccc(N2CCCCCC2)nc1
InChIKey: AMEIUIUECAKKDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 3.11, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: ZLMPYEBWRULOFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.6, ALogP 5.51, HBA 7, HBD 1, PSA 101.3, QED 0.34
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)cn1
InChIKey: ZDJWHLRTFSYELX-TXEJJXNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.25, ALogP 5.43, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCCCNc1ccc(-c2cccc(Cl)c2Cl)cn1
InChIKey: GZCOADUJIGQWGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.21, ALogP 5.27, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Clc1ccc(-c2ccc(N3CCOCC3)nc2)cc1Cl
InChIKey: DEXIBZJBTZFQKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.2, ALogP 3.89, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl
InChIKey: FUXZIJOGIFWUHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 389.25, ALogP 6.45, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: INLYRLVAMGTAHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.26, ALogP 5.13, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): Cc1ccc(N)c(-c2ccc(N3CCCCCC3)nc2)n1
InChIKey: YNJJAXJREBJMGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 282.39, ALogP 3.41, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): c1cc2occc2c(-c2ccc(N3CCCCCC3)nc2)n1
InChIKey: VYZFNPRTNVPDAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.37, ALogP 4.27, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(OC)c4)c(-c4ccncc4)nn13)C2
InChIKey: UOKVJIDDBYIOKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.57, ALogP 5.33, HBA 7, HBD 0, PSA 81.85, QED 0.38
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)nn3c(C4CC5CCC(C4)N5)ccnc23)ccc1Cl
InChIKey: YHSPQUQAMQWVAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 445.95, ALogP 5.12, HBA 6, HBD 1, PSA 64.34, QED 0.47
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(F)c(F)c4)c(-c4ccncc4)nn13)C2
InChIKey: WHZGHOVYVOYEFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 489.53, ALogP 5.6, HBA 6, HBD 0, PSA 72.62, QED 0.37
Compound (SMILES): Clc1cccc(-c2ccc(N3CCOCC3)nc2)c1
InChIKey: OAYWZQAHFOMGRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.75, ALogP 3.24, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Oc1cccc(-c2c(-c3ccncc3)nn3c(C4CC5CCC(C4)N5)ccnc23)c1
InChIKey: XDBBGTIPWPBPQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.48, ALogP 4.16, HBA 6, HBD 2, PSA 75.34, QED 0.54
Compound (SMILES): Oc1cc(-c2c(-c3ccncc3)nn3c(C4CC5CCC(C4)N5)ccnc23)ccc1Cl
InChIKey: BXUSXLRHLADQTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.93, ALogP 4.82, HBA 6, HBD 2, PSA 75.34, QED 0.49
Compound (SMILES): OCCN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: OTXSLTBIOFQJDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.56, ALogP 4.04, HBA 7, HBD 2, PSA 95.23, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: RYCGMTHUSRZCGH-OZRJUUBCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 618.74, ALogP 5.97, HBA 8, HBD 1, PSA 121.61, QED 0.25
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(C)c5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: SGZUELFMGSFLMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.59, ALogP 5.37, HBA 6, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: UAFSIKHSWNMFEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.33, ALogP 5.14, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(-c5nnco5)cc4)c(-c4ccncc4)nn13)C2
InChIKey: WODFQKKZUUBQPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.58, ALogP 5.38, HBA 9, HBD 0, PSA 111.54, QED 0.3
Compound (SMILES): Clc1ccccc1-c1ccc(N2CCOCC2)nc1
InChIKey: WTQLIOPEJLMNEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.75, ALogP 3.24, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(OC)c4)c(-c4ccncc4)nn13)C2
InChIKey: OCKPPBHBNNMQNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 474.01, ALogP 5.85, HBA 6, HBD 0, PSA 55.55, QED 0.36
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: NGWVISUMTZXJND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.57, ALogP 5.2, HBA 7, HBD 1, PSA 101.3, QED 0.37
Compound (SMILES): O=C(O)[C@H]1CCCN1C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: UDKIKURHDLVZDP-WCLRUOPHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 562.63, ALogP 4.71, HBA 7, HBD 2, PSA 132.61, QED 0.32
Compound (SMILES): CS(=O)(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: DITZXIXKRKPYIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 499.6, ALogP 4, HBA 7, HBD 1, PSA 109.14, QED 0.4
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1c(C)cnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: ZKAAOAGDQCQJHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 507.6, ALogP 5.51, HBA 7, HBD 1, PSA 101.3, QED 0.34
Compound (SMILES): COC(=O)C1CC2c3c(cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn34)CC1N2C
InChIKey: ORPGEMOJGKEZOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.94, ALogP 3.91, HBA 8, HBD 1, PSA 92.85, QED 0.45
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(N2CCOCC2)nc1
InChIKey: HZZLLBXSPSCLHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.78, ALogP 3.55, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(N3CCOCC3)nc2)c1
InChIKey: VHMUWVLCDKLKOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.2, ALogP 3.89, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1
InChIKey: FNXATJYWFMMICK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.37, ALogP 4.91, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(OC)c4)c(-c4ccncc4)nn13)C2
InChIKey: ZRFVXMOLTJFMLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 518.02, ALogP 5.99, HBA 7, HBD 0, PSA 81.85, QED 0.32
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: JHJJTKGXMYCBMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.55, ALogP 5.03, HBA 7, HBD 1, PSA 92.85, QED 0.45
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: BADACZAWMOJZKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.98, ALogP 5.55, HBA 6, HBD 1, PSA 66.55, QED 0.43
Compound (SMILES): Fc1cccc(-c2ccc(N3CCOCC3)nc2)c1F
InChIKey: AFOUIDYNAJCSAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.29, ALogP 2.86, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Clc1ccc(-c2ccc(N3CCOCC3)nc2)c(Cl)c1
InChIKey: FASANDYWMQTNNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 309.2, ALogP 3.89, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4ccc(C#N)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: GKXHNUKICSBSSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.55, ALogP 4.77, HBA 7, HBD 1, PSA 90.34, QED 0.48
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc5cc[nH]c5c4)c(-c4ccncc4)nn13)C2
InChIKey: DHCJWESYOBZCJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 492.58, ALogP 5.81, HBA 6, HBD 1, PSA 88.41, QED 0.34
Compound (SMILES): CN1C2CC(CO)C1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12
InChIKey: XWTXPJAFVMVCOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.93, ALogP 3.73, HBA 7, HBD 2, PSA 86.78, QED 0.5
Compound (SMILES): Fc1ccc(-c2ccc(N3CCOCC3)nc2)c(F)c1
InChIKey: FPHVWMHXCABZHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 276.29, ALogP 2.86, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): N#Cc1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: AVPNMDVFDNULIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 346.26, ALogP 5.31, HBA 3, HBD 0, PSA 39.92, QED 0.74
Compound (SMILES): N#Cc1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl
InChIKey: WMGKBTIYUNMURT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.26, ALogP 5.31, HBA 3, HBD 0, PSA 39.92, QED 0.74
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ccc45)c(-c4ccncc4)nn13)C2
InChIKey: IBDRNHDMECDKFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 5.81, HBA 6, HBD 1, PSA 88.41, QED 0.34
Compound (SMILES): CN(C)C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: AVQBKIKQPSUKCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.59, ALogP 4.73, HBA 6, HBD 1, PSA 95.31, QED 0.39
Compound (SMILES): CCN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: UXIJYJCRXZYOGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.56, ALogP 5.06, HBA 6, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CC(C)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: XSRXVRQXSQUEKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.59, ALogP 5.45, HBA 6, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn13)C2
InChIKey: ZRNWBCCHIBRKFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 503.99, ALogP 5.68, HBA 7, HBD 1, PSA 92.85, QED 0.38
Compound (SMILES): CCNC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: TZHHFHHOPQLJJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 492.59, ALogP 4.77, HBA 6, HBD 2, PSA 104.1, QED 0.38
Compound (SMILES): CC(=O)CN1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIKey: MSOLGELMDCJXDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.57, ALogP 4.63, HBA 7, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1C2CC(S(=O)(=O)c3ccccc3)C1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12
InChIKey: VLLGNGXWVBPRSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 558.06, ALogP 4.96, HBA 8, HBD 1, PSA 100.69, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1
InChIKey: LKMBDOIEXUIQRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 389.25, ALogP 6.45, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: FLEORYUEILNRHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 3.98, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
InChIKey: LVQLXZWACOKCSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCNCC3)c3ccccc23)C1(C)C
InChIKey: QORGRCFIZLWIDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.41, HBA 4, HBD 1, PSA 37.27, QED 0.84
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCC(F)(F)F)c3ccccc23)C1(C)C
InChIKey: PEXYKZYTXIEEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membrane incubated for 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 351.41, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCO)c3ccccc23)C1(C)C
InChIKey: STILHVATXDOGFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 285.39, ALogP 3.5, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C
InChIKey: FLCAAEFYUCAUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 299.41, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
InChIKey: BXMCCNCBNXREJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
InChIKey: YWZNODBTGLYMLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3OCCO3)c3ccccc23)C1(C)C
InChIKey: OLJWQVYPTVQZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.42, ALogP 3.88, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(C(=O)CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: AQPCQPVLFFQSHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: UKZQAPQRIDWZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.43, ALogP 4.44, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C
InChIKey: FLRZCGZOXGSCNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 313.44, ALogP 4.28, HBA 3, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C
InChIKey: BGFKVHMAXAORKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CN1CCN(CCn2cc(C(=O)C3C(C)(C)C3(C)C)c3ccccc32)CC1
InChIKey: SPACSAKNWLXMOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 367.54, ALogP 3.75, HBA 4, HBD 0, PSA 28.48, QED 0.75
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCNCC3)c3ccccc23)C1(C)C
InChIKey: NZGINBKPMKVRHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.52, ALogP 4.9, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
InChIKey: QFKHXFSKJAJGEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 354.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCCCO)c3ccccc23)C1(C)C
InChIKey: AFWBYMXUEMOBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 327.47, ALogP 4.67, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RENOYULSYYKUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 299.41, ALogP 4.15, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccsc3)c3ccccc23)C1(C)C
InChIKey: KWTXZVBKQWNQBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCC1
InChIKey: NJWMGKNNXQPJKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCC1
InChIKey: HMSJDERPEWZRIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.35, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCC1
InChIKey: BKMZISGAQBQGPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.47, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ARYJPFLXYGJGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.53, ALogP 5.51, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: HMOPMYJKQNREEU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.59, ALogP 4.81, HBA 6, HBD 2, PSA 93.21, QED 0.4
Compound (SMILES): O=S1(=O)N=C(NC2CCC2)Nc2cc(Cl)ccc21
InChIKey: AETOKTHGOLBNQY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of human recombinant SUR1/Kir6.2 channel expressed in HEK293 cells assessed as increase in ionic current by whole cell patch clamp assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.76, ALogP 1.95, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C
InChIKey: MQXCAMSGAGAYKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.94, ALogP 5.25, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F
InChIKey: ACLHVQFTZBYNIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.38, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CN1CCC(CCn2cc(C(=O)C3C(C)(C)C3(C)C)c3ccccc32)CC1
InChIKey: RROKKCWHZJTZKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 5.24, HBA 3, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: PWHNQETUZBGJRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.23, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccccn3)c3ccccc23)C1(C)C
InChIKey: BRJKUDRVPYJFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1
InChIKey: VFBDLAVMFPXUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.49, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): CC[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-WGSAOQKQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): CC1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: BBFYMAXRHYOFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.29, ALogP 4.83, HBA 3, HBD 0, PSA 31.23, QED 0.57
Compound (SMILES): CN1CCCC1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: LFTRETXSBJCGDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: WVHIAQROMOAWTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.51, ALogP 5.32, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: WBROYFRREDXBEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.5, ALogP 5.08, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: MXYGYXJITVPIQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 313.44, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NIMZZWGHIZCSPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 343.54, ALogP 5.65, HBA 3, HBD 0, PSA 22, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(=O)O)c3ccccc23)C1(C)C
InChIKey: SROHPRYBUYXISC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.98, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccnc3)c3ccccc23)C1(C)C
InChIKey: VWRXGNJCEZNZLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3ccncc3)c3ccccc23)C1(C)C
InChIKey: VJRKAFPJRKTWQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.47, ALogP 5.14, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)C12CC3CC(CC(C3)O1)C2
InChIKey: OMGBHSJGIZWCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN)c3ccccc23)C1(C)C
InChIKey: QKJAICLUPJKFRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.4, ALogP 3.46, HBA 3, HBD 1, PSA 48.02, QED 0.87
Compound (SMILES): CN(C)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: YDYHNPCJDOAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.46, ALogP 4.07, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOC3)c3ccccc23)C1(C)C
InChIKey: RKJJVEGZZUFFPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.45, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3=O)c3ccccc23)C1(C)C
InChIKey: LSAOZBCBKOHDGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.48, ALogP 4.13, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3C(=O)CCC3=O)c3ccccc23)C1(C)C
InChIKey: AVPCNOHVEKLSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.46, ALogP 3.66, HBA 4, HBD 0, PSA 59.38, QED 0.6
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: BNAHRZBQOFOAKQ-MXVIHJGJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BKFRFHCIZQYHLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 283.42, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCC(N)=O)c3ccccc23)C1(C)C
InChIKey: PAWWZSJHBLZQQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.41, ALogP 3.38, HBA 3, HBD 1, PSA 65.09, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIKey: KFVULQMXFMTEBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.51, ALogP 5.48, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCC3)c3ccccc23)C1(C)C
InChIKey: MQPONNJJCYUNBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C
InChIKey: MMUASABJIUTYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 352.52, ALogP 4.99, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: ANOMNNUJQGKDNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 327.42, ALogP 4.07, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: RRANDYHKXBZJMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 339.48, ALogP 5.27, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCn3cccc3)c3ccccc23)C1(C)C
InChIKey: MTQZKYPRMZHIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 334.46, ALogP 5.01, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): Cn1ccnc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: BYPMRDDODQUEJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.48, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CC(F)(F)C1(F)F
InChIKey: ZCNIUENUNVHIIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.37, ALogP 3.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CC1(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1(Cl)Cl
InChIKey: HJXCSZMIFFJCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.3, ALogP 3.74, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: WHHNPKDWXUKGLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.44, ALogP 5.31, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 311.47, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C1(C)C
InChIKey: MTSXZJMASRYJFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 331.46, ALogP 5.55, HBA 2, HBD 0, PSA 22, QED 0.57
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C
InChIKey: SNHBDICPEUWKFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.56, ALogP 3.9, HBA 8, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UULHHVIKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: QCMYAVMNHSOOKW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 332.47, ALogP 5.37, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
InChIKey: MKHUGLZLKVCOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.63, ALogP 7, HBA 6, HBD 4, PSA 109.89, QED 0.19
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: KDPYXTRRUCHGKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.69, ALogP 7.76, HBA 6, HBD 4, PSA 112.97, QED 0.16
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: UVUFQEMGPJPSIS-SKBVVQJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 372.56, ALogP 5.9, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUFRFLWNWBDQQA-BUOVLAQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.55, ALogP 4.69, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: WXOUBYSCCFVWLI-AZHDDYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 737.08, ALogP 9.14, HBA 6, HBD 4, PSA 87.4, QED 0.17
Compound (SMILES): Oc1cc2c(cc1C(O)CCCCCCCCCCC(O)c1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: UFXAVXCMLJAXQF-XLINVPOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 821.24, ALogP 11.48, HBA 6, HBD 4, PSA 87.4, QED 0.12