lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C=C/c1cc(F)cc(Oc2ccc(F)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: USRHSVZSPKDGMT-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 411.36, ALogP 3.22, HBA 6, HBD 1, PSA 97.11, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2/C=C/CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: RWYUFLWFQCYBIM-QFTSRTAKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.62, ALogP 2.15, HBA 5, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O
InChIKey: ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-ZEQRLZLVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCCCN)C1=O
InChIKey: JHXHZLYNFQZEDP-LOSJGSFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 523.68, ALogP 1.4, HBA 6, HBD 4, PSA 125.79, QED 0.42
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](Cc2ccccc2)C1=O
InChIKey: BZIKCOOHXAVETB-IZLXSDGUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 542.68, ALogP 2.51, HBA 5, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCC[C@H]1NC(=O)CN(C)C(=O)[C@H](CCC)NCCOc2ccccc2CCCNC1=O
InChIKey: MNXXIGLXENLOEX-RTWAWAEBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.62, ALogP 2.02, HBA 5, HBD 3, PSA 99.77, QED 0.62
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O
InChIKey: IHPKBGRMJNCAJW-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 510.64, ALogP 1.78, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): c1ccc(Cc2ccccc2OC2CCNCC2)cc1
InChIKey: FZBQOBOSIQUVSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.37, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1CCN(c2nc(N3CCCC3)c3cnn(C)c3n2)CC1
InChIKey: DFBFDRZHAVAEKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 301.4, ALogP 0.72, HBA 7, HBD 0, PSA 53.32, QED 0.81
Compound (SMILES): c1ccc2c(c1)nc1n(CCN3CCCCC3)cnn21
InChIKey: YRYLHJCFIVNEIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 269.35, ALogP 2.17, HBA 5, HBD 0, PSA 38.36, QED 0.73
Compound (SMILES): c1ccc2c(N3CCN(C4CCCC4)CC3)ncnc2c1
InChIKey: SDYJUASJEOPULH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 2.69, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): OC(CNC1CC1)Cn1c2ccccc2c2ccccc21
InChIKey: VRGIOLYGCLOIJI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 280.37, ALogP 2.91, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: XMGGLTFFCBNDCS-VXKWHMMOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.73, ALogP 3.72, HBA 8, HBD 3, PSA 127.95, QED 0.14
Compound (SMILES): C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: PUVCWOYYOGTJQF-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human GST-tagged ALK expressed in SF21 insect cells using PLCgamma/GST as substrate after 15 mins by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.67, ALogP 3.04, HBA 9, HBD 2, PSA 106.31, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: ZIWNXCOMNBPCJZ-RCXJIHSJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: TUFREBLXGZQYFP-DJCWJLACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at ghrelin receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RUNJTEIQKHMZSW-ZOSUSCCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.65, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: HVNSCQHWQRWMCW-IEZKXTBUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.66, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O
InChIKey: HVNSCQHWQRWMCW-GVXSCFBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.66, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: LJTYTDRCLZRSMN-FGCOXFRFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 494.64, ALogP 2.12, HBA 5, HBD 4, PSA 108.56, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: CKKKPTDEQLCSDS-WMSJLGCSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 536.72, ALogP 3.1, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: UKTFKKQZZNIQCZ-QIDJRYDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.14, ALogP 3.36, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: ARLDXWFDMIMAAS-ABNZCKJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.12, ALogP 3.11, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RGRCEZBNFKRETF-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2cccc(F)c2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: ADIOQAYPSGHDFT-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: QPKPRCCPPDTWIJ-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: UMRFQLWVRFCHER-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.64, ALogP 3.09, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3CCCNC2=O)cc1
InChIKey: ZPEDBCLQAZTDDB-RMXYQJDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.67, ALogP 2.38, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)ccc1F
InChIKey: JUOIJNCKYQXFOF-BJYFBGGTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 552.69, ALogP 2.91, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1CN[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: AOGQBFWFOJRISL-SLPFSQKISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 580.75, ALogP 3.77, HBA 5, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: RDONEVHLXOBAHH-SCDRESIJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.67, ALogP 3.04, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: IBAKCVVTOJIOEN-ZIXQQCMUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.66, ALogP 2.81, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: ATPVOAOEYSJDIH-BKNUMKMGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.69, ALogP 2.87, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: DQJXOEHBWVVKTL-MIUUGJTFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.66, ALogP 2.32, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: HNXPBOGKWFGGJB-YRXNKSPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 520.72, ALogP 3.26, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCc2ccccc2CCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: OCWFJYXMVLSTDO-OTEJSBPHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.75, ALogP 3.65, HBA 4, HBD 3, PSA 90.54, QED 0.56
Compound (SMILES): CC1COc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)N1
InChIKey: SBGLLABFHQIDCY-XWMYMNJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O[C@@H](C)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WGYPAJVJMXQXTR-JQHOABPUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2O[C@H](CC3)CN[C@@H](C2CC2)C(=O)N1C
InChIKey: WUOSQYXJIXLPTP-LBHSSTRISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 550.68, ALogP 2.52, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: XBPLNMSLGBYKCW-UFKXBGGNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GRLN receptor expressed in HEK293 cells assessed as calcium binding by Ca2+ bioluminescence aequorin assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cc(F)ccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: IJYGTBLRLXLFBP-UFKXBGGNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 542.63, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ANGMCMXZFGHVPX-AKHKZFQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 846.99, ALogP 0.74, HBA 8, HBD 11, PSA 294.96, QED 0.03
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: QIKIYIZHGOCQOO-UFPLGCMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1069.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: WSDYWWDQJYPQDS-RAEQEVBASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1601.84
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: FDPBRBMLLVILMV-WPWJWESQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1824.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AOMUTEUZPCRNFD-HQZHZNCASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1562.8
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: DQDUAZXNONBSMT-WLKFGWJKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells after 1.5 hrs by time-resolved fluorescence analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1785.09
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccccc1
InChIKey: OYIFANMTBMLADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.4, ALogP 1.85, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Br)cc1
InChIKey: GYCNOVYYFXIBAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.29, ALogP 2.61, HBA 3, HBD 1, PSA 72.63, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1
InChIKey: RQOBYFAPGBKGME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 352.84, ALogP 2.5, HBA 3, HBD 1, PSA 72.63, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C#N)cc1
InChIKey: SNJLVOCGMPKNAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.41, ALogP 1.72, HBA 4, HBD 1, PSA 96.42, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(F)cc1
InChIKey: WBFXCYPCNXSRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.39, ALogP 1.99, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1
InChIKey: CAKPDDSZJXLQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 332.43, ALogP 2.15, HBA 3, HBD 1, PSA 72.63, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc([N+](=O)[O-])c1
InChIKey: IJYWXUCFDSNFDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc([N+](=O)[O-])cc1
InChIKey: NYMFGLSRLFYOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 363.4, ALogP 1.75, HBA 5, HBD 1, PSA 115.77, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1cccc(N)c1
InChIKey: OCNXPXPYVLZTMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIKey: JXZKUKNAQZGWKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 333.41, ALogP 1.43, HBA 4, HBD 2, PSA 98.65, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: GCCLLOMNKKXXOF-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 448.55, ALogP 4.12, HBA 4, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nc2c1
InChIKey: YYFIEQLEVGNNBQ-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.57, ALogP 4.13, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZQYBOOXPGDXABH-HNNXBMFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2127 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3ccccc3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: PSZITIHCSQMWAU-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 474.59, ALogP 4.63, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc(-c3cc(C(=O)N[C@@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)[nH]2)c1
InChIKey: UCWXKESNYRGXEW-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.61, ALogP 4.64, HBA 5, HBD 2, PSA 104.39, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2ncc(-c3cccc(F)c3)[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: CIWFAULALHGEOR-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 492.58, ALogP 4.77, HBA 4, HBD 2, PSA 95.16, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccccc4[nH]3)cc2)nc2ccccn12
InChIKey: BXZQUQFHFRDGNM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 5675 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)nc2ccccn12
InChIKey: XFNVPLOSLDZYGA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3725 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3ccc(-c4nc5ccccn5c4NC(C)(C)C)cc3)[nH]c2c1
InChIKey: DEFXWAXUKYOGRK-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccccc4[nH]3)c2)nc2ccccn12
InChIKey: RRIDTPCDKPIDBX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 381.48, ALogP 5.76, HBA 4, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]c2)cc1
InChIKey: SQQDRVSBXRKISM-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 312.41, ALogP 3.3, HBA 3, HBD 1, PSA 45.33, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)c2)cc1
InChIKey: MCNAJLPLCULBOJ-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccn(C)c(=O)c2)cc1
InChIKey: NJLMTCGYPBTHBH-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cccc(=O)n2C)cc1
InChIKey: CDBMTHSLJBFRAM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cccn(C)c2=O)cc1
InChIKey: BDBQDYBQZMQOOA-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccc3)c2)cc1
InChIKey: BPQQIEBCWLLNSM-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.51, ALogP 4.76, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1
InChIKey: CXKFGRCOLUVBGG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 406.5, ALogP 4.9, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)c2)cc1
InChIKey: YNOBKYPMVPHMCV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.54, ALogP 4.82, HBA 4, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(C#N)c(=O)n(C)c2)cc1
InChIKey: YVQMMXCFGLNEDU-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.45, ALogP 3.18, HBA 5, HBD 0, PSA 58.26, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cc(-c3ccccc3)c(=O)n(C)c2)cc1
InChIKey: OHPJDSWSJSWBHQ-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.54, ALogP 4.97, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIKey: RNTBAXMUZAIGMW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 376.5, ALogP 4.46, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1cccc(-c2ccc(=O)n(C)c2)c1
InChIKey: QSMYFYVFZBONDI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)nc2ccccn12
InChIKey: IHFCIYLSNBQPNH-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 4234 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.47, ALogP 5.89, HBA 4, HBD 2, PSA 58.01, QED 0.4
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4nc5ccccn5c4NC(C)(C)C)c3)[nH]c2c1
InChIKey: ISCVINRUZPXLTR-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.51, ALogP 5.76, HBA 5, HBD 2, PSA 67.24, QED 0.39
Compound (SMILES): c1cc(-c2cn3ccccc3n2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: GXKGMHZDCDTBEX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: BUKQLTRSESWIRN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3173 nM (pChEMBL 5.5)
Descriptors: MW 328.35, ALogP 4.68, HBA 3, HBD 1, PSA 45.98, QED 0.51
Compound (SMILES): COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3321 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.39, ALogP 4.55, HBA 4, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1
InChIKey: HWDKGVNMSGILAJ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressing APP Swedish mutant using rhodamine-labeled EVNLDAEFK-quencher as substrate after 60 mins by FRET analysis
Measurement: IC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.34, ALogP 4.82, HBA 3, HBD 1, PSA 45.98, QED 0.5
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: NFGYARFBOHIJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.52, ALogP 3.74, HBA 6, HBD 3, PSA 96.22, QED 0.29
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: UEKCIEBQEGMSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 438.61, ALogP 4.91, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCC(=O)OC(CO)CO)cc1O
InChIKey: IFGYCSXHVCOPGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.55, ALogP 4.13, HBA 6, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)OC(CO)CO)cc1O
InChIKey: KQSFVGNJQZIIBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCC(=O)OC(CO)CO
InChIKey: YAEAQUQAXZTTPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.55, ALogP 4.13, HBA 6, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)OC(CO)CO
InChIKey: PCBJAZCBSUGJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.63, ALogP 5.3, HBA 6, HBD 3, PSA 96.22, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: NUCDCMLWTLPWOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.63, ALogP 5.26, HBA 6, HBD 3, PSA 96.22, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: OWRWLAMBCAEYGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.71, ALogP 6.43, HBA 6, HBD 3, PSA 96.22, QED 0.13
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)OC(CO)CO)c1
InChIKey: GAOHVWFMXKBWRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.74, ALogP 6.82, HBA 6, HBD 3, PSA 96.22, QED 0.12
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCOC(CO)CO)c1
InChIKey: FRJVCYBEJYZFRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.49, ALogP 3.43, HBA 5, HBD 3, PSA 79.15, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIKey: OSTNBXVEQLJJOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.54, ALogP 4.21, HBA 5, HBD 3, PSA 79.15, QED 0.35
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCOC(CO)CO)c1
InChIKey: ZCNPXLYYLKFHFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.6, ALogP 4.99, HBA 5, HBD 3, PSA 79.15, QED 0.28
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1
InChIKey: UFVVPGSIQDJDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.65, ALogP 5.77, HBA 5, HBD 3, PSA 79.15, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCOC(CO)CO)cc1O
InChIKey: FJDOXMYAELZIBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.51, ALogP 3.82, HBA 5, HBD 3, PSA 79.15, QED 0.39
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCOC(CO)CO)cc1O
InChIKey: JRGWZPOVHWFIFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.62, ALogP 5.38, HBA 5, HBD 3, PSA 79.15, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCOC(CO)CO)c1
InChIKey: RXMUZCZLPMFXFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.6, ALogP 4.95, HBA 5, HBD 3, PSA 79.15, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIKey: JCJPUCGVJHINQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.65, ALogP 5.73, HBA 5, HBD 3, PSA 79.15, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCOC(CO)CO)c1
InChIKey: TVFVVUWCVJWQCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.7, ALogP 6.51, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCCOC(CO)CO)c1
InChIKey: GQLZRJXYCSFWNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 494.76, ALogP 7.29, HBA 5, HBD 3, PSA 79.15, QED 0.14