lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1ccc(Cc2ccc(OCC(O)COc3ccc4c(c3)[C@@]35CCCC[C@H]3[C@@H](C4)N(CC3CCC3)CC5)cc2)cc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: TZBDDSRWBJJAJP-QUIJCKESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 935.3, ALogP 10.63, HBA 8, HBD 2, PSA 83.86, QED 0.1
Compound (SMILES): c1cc2c(cc1OCC1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: PMNBTFVHLLDMLE-HTNHDZMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 367.53, ALogP 4.32, HBA 3, HBD 0, PSA 25, QED 0.72
Compound (SMILES): CCCCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WVVBOYLUIZSAQG-CJVMWZLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 467.74, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KOHHGIMNTRTWRH-KBPBESRZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 308.45, ALogP 2.06, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1
InChIKey: HDJSSAZLTKENCZ-GJZGRUSLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 322.47, ALogP 2.35, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIKey: TVGQSYBMRLWAMG-STQMWFEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 280.39, ALogP 1.33, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIKey: KQKXWNRNBSAKHP-QWRGUYRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 282.37, ALogP 0.77, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O[C@@H](c1ccc(C(F)(F)F)cc1)c1c(C2CCCC2)nc2c(c1C1CCCCC1)[C@@H](O)CC1(CCC1)C2
InChIKey: JZVGGRSWDCYGKK-OUTSHDOLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.64, ALogP 8.04, HBA 3, HBD 2, PSA 53.35, QED 0.44
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIKey: LKISIMKAWPWFFM-OFVILXPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.59, ALogP 8.34, HBA 2, HBD 1, PSA 33.12, QED 0.45
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: BHKIPHICFOJGLD-HOFKKMOUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 503.62, ALogP 8.87, HBA 2, HBD 1, PSA 33.12, QED 0.42
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: XGXMFUZTDKYBKZ-NVQXNPDNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.6, ALogP 8.48, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1
InChIKey: NHCKWRFRGQYSQI-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.9, ALogP 3.72, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BRTIFMBVAUCZIX-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.45, ALogP 4.08, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIKey: QGBOALFDSLDKNK-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.34, ALogP 4.37, HBA 6, HBD 3, PSA 92.51, QED 0.43
Compound (SMILES): Cc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIKey: JITNHYKCFBSHCI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.5, ALogP 5.06, HBA 6, HBD 2, PSA 76.72, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RVRXQJOOVUCQBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.96, ALogP 4.79, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN/C(=N\S(=O)(=O)c1cccc(Cl)c1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KCZIVOBEHQRPAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: FDQSRUQYDHFPRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KFUBUHJCBKCTEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 555.41, ALogP 6.33, HBA 4, HBD 1, PSA 74.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: KMCBWIWQRATTJD-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 735000 nM (pChEMBL 3.130000114440918)
Descriptors: MW 282.37, ALogP 4.57, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: NLYPBWUXDFDDBB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GBAUSGFNQZAZEH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.23, ALogP 5.57, HBA 4, HBD 2, PSA 45.15, QED 0.61
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: CMVXYCKRFQSYOW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 252.27, ALogP 3.79, HBA 4, HBD 2, PSA 58.29, QED 0.7
Compound (SMILES): Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: VWWGPEDOUGDOMJ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.46, ALogP 4.53, HBA 7, HBD 3, PSA 102.99, QED 0.41
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: JEJKZRXWJBUNLT-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.46, ALogP 4.69, HBA 5, HBD 3, PSA 79.62, QED 0.43
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: GIDICEDQVLRALE-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.46, ALogP 3.27, HBA 8, HBD 3, PSA 107.67, QED 0.4
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XPPKIHZJFAAJLB-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 432.47, ALogP 4.31, HBA 5, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(Cl)n1)C1CC1
InChIKey: UWIFNOKIIITOJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 273.72, ALogP 3.15, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CC(=O)c1nc(NC(=O)C2CC2)ccc1-c1ccncc1
InChIKey: HZNFWYHPXMRXNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 3668 nM (pChEMBL 5.440000057220459)
Descriptors: MW 281.31, ALogP 2.69, HBA 4, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)ccc2-c2ccncc2)o1
InChIKey: RVEDTGRGNVIZKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.36, ALogP 4.06, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2nccs2)n1)C1CC1
InChIKey: FJWNSNLNBIUZDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cncs2)n1)C1CC1
InChIKey: RBIFOILYUCIGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ncco2)n1)C1CC1
InChIKey: PFPDRUASIFTMIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1
InChIKey: SDUHCRWJXFZMQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.27, ALogP 3.28, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: VYTAHRSDFGGCON-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 6267 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.27, ALogP 1.33, HBA 6, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2cc(Cl)ccc23)cc1
InChIKey: VNZLWXPLJZJTNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.96, ALogP 2.87, HBA 8, HBD 2, PSA 118.35, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2cc(Cl)ccc23)cc1C
InChIKey: JCMCRMKKZPQLPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.93, ALogP 4.2, HBA 7, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: GAXILAKHCIFTTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.96, ALogP 3.83, HBA 8, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCCN3CCCCC3)cc2)S1
InChIKey: LZUCPOFPEFITOA-SSZFMOIBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.45, ALogP 3.27, HBA 5, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCCCN2CCCCC2)cc1
InChIKey: IWHWCNPQWQHGCP-SSZFMOIBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.52, ALogP 3.43, HBA 5, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCCN3CCCCC3)cc2)S1
InChIKey: SEJKSBJJZVCKLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.47, ALogP 2.84, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIKey: NIZUMIGDRUBUIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.57, ALogP 5.31, HBA 4, HBD 0, PSA 42.31, QED 0.43
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: VDTFQQQTVJPZLY-WIOPSUGQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.57, ALogP 5.25, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(Cl)cc1
InChIKey: ULALCBUGNVGAOF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 451.01, ALogP 4.88, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C)cc1
InChIKey: AEGZZSHIIWIBBQ-UKILVPOCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.99, HBA 5, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2Cc1ccc(C(F)(F)F)cc1
InChIKey: WOGUJLBOIUDAQB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.54, ALogP 4.86, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLQSDEIPWQAKKS-GKFGNYHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 465.72, ALogP 7.59, HBA 3, HBD 0, PSA 29.54, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NMBRVQFJGSDIBO-FAOMPSFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.74, ALogP 8.06, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): OC(COc1ccccc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IUABQYRNMVGELB-ZIJLIUGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.65, ALogP 5.36, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OVQOCEREIVFSCG-QWRGUYRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 286.78, ALogP 1.42, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SRPZEFNNDSQZCP-HOTGVXAUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.54, ALogP 3.37, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3)cc1
InChIKey: NLRPQPISQZRZTP-STQMWFEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 4402 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.42, ALogP 1.72, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIKey: BXRHLCBIHHQPHK-CVVYKNHESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.58, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c21
InChIKey: KVTOMNNOROBXFX-CUBQBAPOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.64, ALogP 9.01, HBA 2, HBD 1, PSA 33.12, QED 0.41
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: BBGDZXUCEYOTHB-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.63, ALogP 8.4, HBA 2, HBD 1, PSA 33.12, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: APHXKHUFVKITGC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 4.43, HBA 2, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)CC3)cc2)c1
InChIKey: HPSDXVNWULGZMH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.52, ALogP 4.44, HBA 3, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: NOVHFEZWIDENIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460, ALogP 4, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UNTFMKWQIPWJAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.99, ALogP 3.94, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): COc1ccccc1-c1cnc(Nc2ccc(O)cc2)o1
InChIKey: PMAADLBNNSCTKG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 282.3, ALogP 3.8, HBA 5, HBD 2, PSA 67.52, QED 0.71
Compound (SMILES): Oc1ccc(Nc2ncc(-c3cccc(Cl)c3)o2)cc1
InChIKey: SFXSAGRIZMPLEI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.72, ALogP 4.44, HBA 4, HBD 2, PSA 58.29, QED 0.7
Compound (SMILES): COc1cccc(-c2cnc(Nc3ccc(O)cc3)o2)c1
InChIKey: LWKIHDYMGCRQIJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.3, ALogP 3.8, HBA 5, HBD 2, PSA 67.52, QED 0.71
Compound (SMILES): O=C(O)c1cccc(-c2cnc(Nc3ccc(O)cc3)o2)c1
InChIKey: JQDOJYRZMLGGOM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 296.28, ALogP 3.49, HBA 5, HBD 3, PSA 95.59, QED 0.64
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: FRTCERGVOCHWGH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.72, ALogP 4.44, HBA 4, HBD 2, PSA 58.29, QED 0.7
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: NIKDKNHGEBMTNT-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.44, ALogP 4.25, HBA 6, HBD 3, PSA 96.94, QED 0.42
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ACASJCMNZMOGPH-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.51, ALogP 4.71, HBA 6, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: FLAQHSSOAXIOIA-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 447.49, ALogP 3.99, HBA 6, HBD 3, PSA 88.73, QED 0.42
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: JDMVDVWEHDEPEM-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.5, ALogP 4.7, HBA 5, HBD 3, PSA 80.04, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cnco2)n1)C1CC1
InChIKey: FKVPNOVTCOJFFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cocn2)n1)C1CC1
InChIKey: HNWYHFGFPGBRAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cc[nH]n2)n1)C1CC1
InChIKey: OZILKDFUSAMEAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.34, ALogP 2.88, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-n2cccn2)n1)C1CC1
InChIKey: VMGPVLWIPVWYKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.34, ALogP 2.68, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: QUVRBMYDRIIHLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1)C1CC1
InChIKey: XTKWYENKGIRGAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C1NN=C/C1=N/Nc1ccccc1Cl
InChIKey: LFWBGPYMERULHG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 222.63, ALogP 1.22, HBA 4, HBD 2, PSA 65.85, QED 0.74
Compound (SMILES): O=c1[nH]c(Cn2ccnc2)c(F)c(=O)[nH]1
InChIKey: JJCIVRMKVSAVDN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 210.17, ALogP -0.55, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): Nc1nccn1Cc1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SFEMKOUUPCFITA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 225.18, ALogP -0.97, HBA 5, HBD 3, PSA 109.56, QED 0.61
Compound (SMILES): CC(=O)NCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: LIILEQHUPAOYBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.96, ALogP 2.93, HBA 8, HBD 2, PSA 118.35, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1cc(Cl)ccc12
InChIKey: NTXJZPTUCBFMTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.92, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: AXYULVXJKZSRBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.95, ALogP 4.38, HBA 8, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: OQDHPBDNVIRKMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.95, ALogP 4.38, HBA 8, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCNCC2)c2ccccc12
InChIKey: VDJWPWVFSZYDTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.45, ALogP 3.4, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12
InChIKey: FHULGORNODYESR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.57, ALogP 5.31, HBA 4, HBD 0, PSA 42.31, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCCNC2)c2ccccc12
InChIKey: QAYPUMLPFJDPQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.45, ALogP 3.4, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccccc3)c3ccccc32)C1
InChIKey: JWXKHYYJTARSOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 368.5, ALogP 4.13, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCCNC2)c2ccccc12
InChIKey: ZDQCZXVTNASVOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.44, ALogP 3.54, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Cl)cc4)ccc3N(C)[C@@H]12
InChIKey: FAEIGAUSWCZPCA-QUCCMNQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 914.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1
InChIKey: HUSMMHLJUIXAQJ-OALUTQOASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 376.57, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1
InChIKey: BRBANFJYZRAWJF-ROUUACIJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.54, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: LUJSDHGULDBZBP-OKILXGFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.45, ALogP 2.11, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: ITNAVXKZRXMAMT-CALCHBBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.56, ALogP 3.76, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: ODCGJTLYLSASPT-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 322.47, ALogP 2.45, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@@H]3C)cc2)c1
InChIKey: JRDFTTJDSYWQPV-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@H]3C)cc2)c1
InChIKey: JRDFTTJDSYWQPV-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: RAIOYVPQUQHIOE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.52, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: UPQNBHKMICCAIA-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccc(N4CCOCC4)cc3)o2)cc1
InChIKey: SWMSZCBNNWCBPL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.38, ALogP 3.63, HBA 6, HBD 2, PSA 70.76, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(-c2cnc(Nc3ccc(O)cc3)o2)cc1
InChIKey: SSBRJCJCJDNUKV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.4, ALogP 4.64, HBA 5, HBD 2, PSA 61.53, QED 0.65
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: IJVKFTRBSAEFTG-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.47, ALogP 4.05, HBA 6, HBD 3, PSA 96.69, QED 0.42