lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: DQCMNTREKFBHIX-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 500.57, ALogP 6.41, HBA 5, HBD 2, PSA 71.03, QED 0.44
Compound (SMILES): CCN(CC)Cc1cc(F)ccc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FMEMNWKGLCXAJV-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 514.64, ALogP 7.55, HBA 5, HBD 2, PSA 53.96, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: LKFJGNOTTYBGRI-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 540.64, ALogP 7.33, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1S(=O)(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: BXLFJXWEWKULTF-QQXSKIMKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 576.69, ALogP 6.88, HBA 6, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: PNVTUJVNNJCYGM-FMCGGJTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.52, ALogP 6.2, HBA 5, HBD 3, PSA 70.95, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1/C=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: ZRGBFWZKPKHTBN-VYADKDSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 472.52, ALogP 6.51, HBA 6, HBD 3, PSA 83.31, QED 0.23
Compound (SMILES): COCOCc1cc(F)ccc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OTWADYHEAKBKQC-MXAYSNPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 503.57, ALogP 6.83, HBA 6, HBD 2, PSA 69.18, QED 0.28
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DPPNIDONMQTQMK-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DWKQZGCDDFUDBR-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP 7.58, HBA 4, HBD 2, PSA 50.72, QED 0.4
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4ccccc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DPNNWDJFUPUIPT-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(O)c1)O2)C(C)=CC(C)(C)N3
InChIKey: LEOCLJZACQHETJ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.5, ALogP 6.27, HBA 5, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(OC(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: MDEVKLAGBXBIIK-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 7.46, HBA 5, HBD 2, PSA 59.95, QED 0.39
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(Oc4ccccc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: FALVEGVGQPQAJS-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.6, ALogP 8.36, HBA 5, HBD 2, PSA 59.95, QED 0.29
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4ccsc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: KPICRRQXJIKREI-YSMPRRRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.63, ALogP 8.29, HBA 5, HBD 2, PSA 50.72, QED 0.3
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4cccnc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: YWUHPEXVOHTAQU-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 7.63, HBA 5, HBD 2, PSA 63.61, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(Cl)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: VCDMNIQRGBYELM-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.95, ALogP 7.22, HBA 4, HBD 2, PSA 50.72, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(C)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: BDGSVAXKUPVIHA-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): CCc1ccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: TWYMYHZJVAYGIV-IWIPYMOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.56, ALogP 7.13, HBA 4, HBD 2, PSA 50.72, QED 0.46
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(C(C)C)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: MDTOCKHVHFSXPD-MYYYXRDXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.58, ALogP 7.69, HBA 4, HBD 2, PSA 50.72, QED 0.43
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(-c4ccccc4)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: HKBYMMTWAGEXHM-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(O)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: RDNFABJGLAAKQW-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.5, ALogP 6.27, HBA 5, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: HAIRBJQWIRHEOC-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 441.53, ALogP 6.57, HBA 5, HBD 2, PSA 59.95, QED 0.48
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(OC(F)(F)F)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: GZLAJNJODBRCCZ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 495.5, ALogP 7.46, HBA 5, HBD 2, PSA 59.95, QED 0.39
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C(F)(F)F)c1C)O2)C(C)=CC(C)(C)N3
InChIKey: OKIBEZBBUPDLSL-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.53, ALogP 7.89, HBA 4, HBD 2, PSA 50.72, QED 0.38
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cc(F)cc4c1OCOC4)O2)C(C)=CC(C)(C)N3
InChIKey: DZIMFFBTUZITGY-KSEXSDGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.53, ALogP 6.57, HBA 6, HBD 2, PSA 69.18, QED 0.43
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1oc(C)cc1C(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: IXYSZBKYKAOXFJ-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.57, ALogP 6.17, HBA 6, HBD 2, PSA 84.17, QED 0.46
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)n1)O2)C(C)=CC(C)(C)N3
InChIKey: AIKSLNBRGQEFBC-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.52, ALogP 6.27, HBA 5, HBD 2, PSA 63.61, QED 0.51
Compound (SMILES): CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc1c32
InChIKey: RQHVHSQZKLCFAF-WIOPSUGQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 527.69, ALogP 1.57, HBA 7, HBD 3, PSA 105.22, QED 0.45
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCS(=O)(=O)N2C
InChIKey: HALKXQJKSWVOGT-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.67, ALogP 2.28, HBA 6, HBD 4, PSA 110.77, QED 0.4
Compound (SMILES): CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc1c32
InChIKey: GQKFWIKPGSOBHH-LITSAYRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 645.75, ALogP 3.62, HBA 7, HBD 3, PSA 105.22, QED 0.31
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCN1CCOCC1)C(=O)C(O)=C3C(C)C)/C(=C/NCCCN1CCOCC1)C(=O)C(O)=C2C(C)C
InChIKey: GBBGYMDPZSCBLJ-PUHRYQSPSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 16890 nM (pChEMBL 4.769999980926514)
Descriptors: MW 770.97, ALogP 5.7, HBA 12, HBD 6, PSA 164.06, QED 0.11
Compound (SMILES): CC(C)/N=C1/C=C(C2=C/C(=N\C(C)C)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: AFJUFBZMVXNZNE-VRQWBOTBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.49, ALogP 5.03, HBA 4, HBD 0, PSA 58.86, QED 0.73
Compound (SMILES): CCC(CC)/N=C1/C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: VYVTUQINAVFHJC-GYNJYFOTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.6, ALogP 6.59, HBA 4, HBD 0, PSA 58.86, QED 0.48
Compound (SMILES): C#Cc1cccc(NCc2nc(-c3ccc4nccnc4c3)c(-c3cccc(CC)n3)[nH]2)c1
InChIKey: RPTABDYCBXXWII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.52, ALogP 5.24, HBA 5, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): C#Cc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: WYWKQEQFVHVHJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.46, ALogP 4.77, HBA 5, HBD 2, PSA 72.06, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC2(Cc1ccc(C(F)(F)F)cc1)c1cn(C)c(N)n1
InChIKey: AJUQOSZFBOVETL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.43, ALogP 4.5, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): COc1ccc2c(c1F)CCC2(Cc1ccc(C(F)(F)F)cc1)c1cn(C)c(N)n1
InChIKey: SIEBIQZHYVEHDM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.42, ALogP 4.64, HBA 4, HBD 1, PSA 53.07, QED 0.63
Compound (SMILES): C#Cc1ccc(NCc2nc(-c3ccc4c(c3)OCO4)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: VIXMBNILMANYQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.46, ALogP 4.77, HBA 5, HBD 2, PSA 72.06, QED 0.47
Compound (SMILES): c1cc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c2cc[nH]c2c1
InChIKey: UIZCNXTUIBGGMO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.42, ALogP 3.19, HBA 6, HBD 1, PSA 71.86, QED 0.61
Compound (SMILES): O=C(CCN1CCCCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCCCC3)cc1C2=O
InChIKey: DOMCCQXROQQPDQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against Telomerase evaluated by TRAP Assay studies.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.75, ALogP 5.65, HBA 6, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CC1(C)CC2CC(C)(CN2CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC5(C)CC4CC(C)(C)C5)cc2C3=O)C1
InChIKey: WCSSCHBFJQVFMP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against Telomerase evaluated by TRAP Assay studies.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 652.88, ALogP 6.92, HBA 6, HBD 2, PSA 98.82, QED 0.27
Compound (SMILES): Oc1ccc2c(c1)[C@H]1c3cc(O)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: ZJWOWDSIBIMUEW-FHWLQOOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 293.37, ALogP 3.3, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Brc1ccc(CNc2ccc3c(c2)[C@H]2c4cc(NCc5ccc(Br)cc5)ccc4[C@H](C3)N3CCC[C@@H]23)cc1
InChIKey: XKSTYJQHOWKIKI-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 629.44, ALogP 8.64, HBA 3, HBD 2, PSA 27.3, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: LEUSRYWDDZEBKQ-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.44, ALogP 3.74, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)[C@H]1c3cc(F)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: QTGJXJFNGAQXST-FHWLQOOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1Cc1ccccc1
InChIKey: DUSXARLYRQZYJH-CQLNOVPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 325.46, ALogP 5.32, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: JWTRGWHZBJWGEL-CPXZRQHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.49, ALogP 4.38, HBA 5, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N(C)[C@@H]1C
InChIKey: MIKWKNGGOJQAOP-DPZGYPSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 4700 nM (pChEMBL 5.328000068664551)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): C[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1CC1CC1
InChIKey: GXNJOCLYRNNHQL-NSZCRDCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.42, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1C
InChIKey: PZGFNZVGPHWRKL-APEXYLGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N(C)[C@@H]1C
InChIKey: CPSFNJHEQMYPIU-CFGAKRJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1CC1CC1
InChIKey: YQAHMJCKKJBDCR-NSZCRDCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.21, ALogP 6.05, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1C
InChIKey: YXXJLCVNKYHKIQ-APEXYLGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.15, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): c1ccc2c(c1)C[C@H]1c3ccccc3[C@H]2[C@@H]2CCCN12
InChIKey: XVAGHKGTXZFPHT-FHWLQOOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 7800 nM (pChEMBL 5.107999801635742)
Descriptors: MW 261.37, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1CC1CC1
InChIKey: IXLMHBQYLIJKQI-OJXBSAKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 485.72, ALogP 4.03, HBA 5, HBD 0, PSA 16.2, QED 0.65
Compound (SMILES): C[C@@H]1[C@H]2c3cc(NCc4ccccc4)ccc3C[C@@H](c3ccc(NCc4ccccc4)cc32)N1CC1CC1
InChIKey: YNFRXLJRYSHXDR-WOGOVJIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 499.7, ALogP 7.75, HBA 3, HBD 2, PSA 27.3, QED 0.26
Compound (SMILES): CC(=O)N1[C@H](C)[C@H]2c3ccccc3C[C@H]1c1ccccc12
InChIKey: IZQTUVHOVNKEDO-HQOQDVMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 3.67, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1c3cc(OC)c(OC)cc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: XGGFHAWXBHYJDK-VZYSNPOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 4.56, HBA 5, HBD 0, PSA 40.16, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1c3cc(OC)c(OC)cc3[C@H](C2)N(C)[C@@H]1C
InChIKey: KDHOOJMMEFSELE-WAQMSGSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.46, ALogP 3.78, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCOCC4)ccc3C[C@@H](c3ccc(N4CCOCC4)cc32)N1C
InChIKey: IMJBBDRLBWLKKB-LROUJFHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.57, ALogP 3.42, HBA 5, HBD 0, PSA 28.18, QED 0.74
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C
InChIKey: GAHGDYKRJGEFCV-ANFLZCCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.66, ALogP 3.25, HBA 5, HBD 0, PSA 16.2, QED 0.7
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Nc4ccccc4)ccc3C[C@@H](c3ccc(Nc4ccccc4)cc32)N1C
InChIKey: ZQEXWUJYUSYQRZ-LYWBODIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.58, ALogP 7.24, HBA 3, HBD 2, PSA 27.3, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: ZACFCKQGOMIGCS-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Brc1ccc2c(c1)[C@H]1c3cc(Br)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: UFLBFHHANSUTOM-FHWLQOOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.16, ALogP 5.42, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1CC1CC1
InChIKey: GIXZRMXKRIPYTJ-OREJSRFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C=CCN1[C@H](C)[C@H]2c3ccccc3C[C@H]1c1ccccc12
InChIKey: JEFFOQXVZFKCOO-UAOJZALGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 275.39, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1C
InChIKey: GSOKUGXLPOWMGZ-UUWFMWQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: RWIGZHCGPVQFKZ-ILFDSTAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 349.47, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C[C@@H]1[C@H]2c3cc(NCc4ccccc4)ccc3C[C@@H](c3ccc(NCc4ccccc4)cc32)N1C
InChIKey: DRHSPIUHBMADFT-PDXWSVEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.64, ALogP 6.97, HBA 3, HBD 2, PSA 27.3, QED 0.33
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Nc4ccccc4)ccc3C[C@@H](c3ccc(Nc4ccccc4)cc32)N1CC1CC1
InChIKey: BHKFVMDOGHDESX-ZVMHSHCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.65, ALogP 8.02, HBA 3, HBD 2, PSA 27.3, QED 0.3
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3[nH]c4ccc(NC(=O)CC[N+]5(C)CCNCC5)cc4c(=O)c3c2)CCNCC1
InChIKey: DNJWKTRXROMVOQ-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 535.69, ALogP 1.44, HBA 5, HBD 5, PSA 115.12, QED 0.22
Compound (SMILES): O=C(CCN1CCCCC1CCO)Nc1ccc2c(=O)c3cc(NC(=O)CCN4CCCCC4CCO)ccc3[nH]c2c1
InChIKey: JCDJTQVXTSHHLI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.75, ALogP 3.81, HBA 7, HBD 5, PSA 138, QED 0.2
Compound (SMILES): O=C(CC[N+]1([O-])CCCCC1)Nc1ccc2c(=O)c3ccc(NC(=O)CC[N+]4([O-])CCCCC4)cc3[nH]c2c1
InChIKey: HGQMGHIMYLBSFS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 535.65, ALogP 4.34, HBA 5, HBD 3, PSA 137.18, QED 0.22
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O
InChIKey: ZHNFLHYOFXQIOW-AHSOWCEXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against human hepatic cytochrome P450 2D6 enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3
InChIKey: NEBUOXBYNAHKFV-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as reduction in 14C-guanidinium influx by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.35, ALogP 4.25, HBA 5, HBD 0, PSA 61.14, QED 0.61
Compound (SMILES): O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: YHGSTSNEOJUIRN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]prostaglandin E2 from human EP2 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.53, ALogP 2.55, HBA 8, HBD 2, PSA 130.31, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N
InChIKey: XRVDGNKRPOAQTN-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) after 120 mins in presence of [35S]-GTPgammaS by Topcount method
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 404.47, ALogP 3.63, HBA 7, HBD 2, PSA 104.2, QED 0.62
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1
InChIKey: MFBCDACCJCDGBA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activation of RARalpha (unknown origin) expressed in human HeLa cells co-expressing ERE-beta-Glob-Luc-SV-Neo incubated for 18 hrs by luciferase reporter gene assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.59, ALogP 5.99, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FIVSJYGQAIEMOC-ZGNKEGEESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin) assessed as inhibition of substance P binding
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 500.48, ALogP 5.73, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIKey: YYBOLPLTQDKXPM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 1, PSA 73.98, QED 0.69
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIKey: FASLTMSUPQDLIB-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human GCGR receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 555.64, ALogP 7.94, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F
InChIKey: JVCPIJKPAKAIIP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 377.45, ALogP 3.67, HBA 4, HBD 3, PSA 75.71, QED 0.49
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells co-expressing human beta1 and beta2 assessed as use dependent blocking of late sodium currents at -120 mV holding potential at 25 Hz frequency by whole-cell voltage-clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VMAVCCUQTALHOB-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.37, ALogP 2.65, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O
InChIKey: CEGWJIQFBNFMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human N-terminal His-tagged JAK1 catalytic domain (837 to 1142 residues) expressed in baculovirus infected insect cells assessed as decrease in phosphorylation of biotinylated peptide substrate after 1 hr in presence of 1 mM ATP by HTRF method
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VXBNTHRZPJLRSS-PTCSXESPSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to sialyl LewisX mimetic 21a pretreated Blue-NHS-labelled E-selectin Lec-EGF/SCR1/SCR2 domain (unknown origin) measured after 20 mins by microscale thermophoresis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1447.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4cnco4)ncc3o2)CC1
InChIKey: ZGVCXCXGAJMRNH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.42, ALogP 4.6, HBA 6, HBD 0, PSA 81.6, QED 0.66
Compound (SMILES): CC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
InChIKey: CBEKGCPNMKVELD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.56, ALogP 3.6, HBA 6, HBD 0, PSA 92.95, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3cc(C4CCN(c5ncc(Cl)cn5)CC4)oc3cn2)CC1
InChIKey: UPPSRUSVDADRLX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 473.99, ALogP 3.7, HBA 7, HBD 0, PSA 92.43, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3cc(C4CCN(CC5(C(F)(F)F)CC5)CC4)oc3cn2)c(F)c1
InChIKey: XXDWHMPWRBYCOF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 496.53, ALogP 5.56, HBA 5, HBD 0, PSA 63.41, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIKey: UEZBTFQGYCNVEB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.56, ALogP 5.01, HBA 6, HBD 0, PSA 89.71, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C#N)c(F)c4)ncc3o2)CC1
InChIKey: LKBDMUGXNCTALI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.47, ALogP 5.62, HBA 5, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ncc3o2)CC1
InChIKey: IPPTYVZUMKNORC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 512.61, ALogP 6.97, HBA 6, HBD 0, PSA 81.87, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc3cc(N4CCN(S(C)(=O)=O)CC4)ncc3o2)CC1
InChIKey: VPEJAKZVNBZQJP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Activation of human GPR119 expressed in mouse MIN6 cells incubated for 45 mins assessed as stimulation of intracellular cAMP accumulation by AlphaScreen cAMP assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.59, ALogP 3.02, HBA 7, HBD 0, PSA 96.19, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1
InChIKey: BKPKEVGJQMLUGA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 336.44, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(C)C)nc1
InChIKey: RVUWCXPMFPPOPU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.51, ALogP 4.09, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): CCCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
InChIKey: IDGSUOPUMKFOSU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.51, ALogP 4.24, HBA 6, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): CCCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)N[C@@H](C)CO)cc21
InChIKey: SIPRRMOTFSPECJ-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.47, ALogP 3.32, HBA 5, HBD 2, PSA 80.04, QED 0.67
Compound (SMILES): CCCNC[C@H](NC(=O)[C@@H](C)c1ccccc1)c1ccc(OC[C@@H](C)CC)cc1
InChIKey: FWPPNWSAQZODQM-SKPFHBQLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.58, ALogP 5.07, HBA 3, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): CCNC(=O)Nc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cn1
InChIKey: XHSGDRIRSVQRAH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 366.38, ALogP 2.89, HBA 5, HBD 3, PSA 113.33, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(C)C)nc1
InChIKey: RVUWCXPMFPPOPU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.51, ALogP 4.09, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): CCCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
InChIKey: IDGSUOPUMKFOSU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.51, ALogP 4.24, HBA 6, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): O=C(NCCC1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1)c1c[nH]c(=O)o1
InChIKey: BWKZALBRKUHLGF-OWOJBTEDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition Assay: ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.31, ALogP 3.35, HBA 4, HBD 2, PSA 95.41, QED 0.68
Compound (SMILES): CN1C(=N)N[C@](C)(c2sc(-c3nnc(-c4ccc5c(c4)C(=O)CC5)o3)cc2Cl)CS1(=O)=O
InChIKey: YLFTYITZAISXSL-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 catalytic domain (3 nM in 10 μl) for 30 minutes at 30° C. in reaction buffer containing 20 mM Na-Acetate pH 5.0, 10% glycerol, 0.1% Brij-35 and 7.5% DSMO. Reactions are initiated by addition of 10 μl of 600 nM QSY7-APPswe-Eu substrate (200 nM final) to give a final reaction volume of 30 μl in a 384 well Nunc HTRF plate. The reactions are incubated at 30° C. for 1.5 hours. The 620 nm fluorescence is then read on a Rubystar HTRF plate reader (BMG Labtechnologies) using a 50 millisecond delay followed by a 400 millisecond acquisition time window.
Measurement: Ki = 887.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.98, ALogP 3.26, HBA 8, HBD 2, PSA 129.25, QED 0.57