lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1cc(-c2ccn[nH]2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: DROZDYQMLMYEQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.21, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.66
Compound (SMILES): CC(Oc1cc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VTOQQRYPFKINSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.21, ALogP 4.64, HBA 4, HBD 2, PSA 76.82, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIKey: IRXCSICESJPHTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.27, ALogP 5.26, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CC(Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: HFWGLLLEYWODRG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.24, ALogP 4.65, HBA 5, HBD 1, PSA 65.96, QED 0.67
Compound (SMILES): CC(Oc1cc(-c2cnn(C(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: JHPYCETZLQWNOY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.29, ALogP 5.69, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): CC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NJNFJKUWAWYKBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.44, ALogP 4.53, HBA 7, HBD 2, PSA 98.3, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3)c(C(F)(F)F)o2)cc1)c1ccccc1Cl
InChIKey: NGZBROVMEZFFKM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse SMO expressed in NIH/3T3 cells transfected with Gli-dependent luciferase-reporter after 15 hrs by luciferase reporter gene assay using luminometer
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.82, ALogP 6.93, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2cc(-c3ccccc3)ccn2)cc1)c1ccccc1Cl
InChIKey: RMSFNUADGQRBNN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse SMO expressed in NIH/3T3 cells transfected with Gli-dependent luciferase-reporter after 15 hrs by luciferase reporter gene assay using luminometer
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.87, ALogP 6.32, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: FPFMCMNHOVBMLD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of human plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.52, ALogP 4.48, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
InChIKey: DLUGZHBBRDGBME-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of C57BL/6 mouse plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.51, ALogP 4.62, HBA 5, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1
InChIKey: TXVRICWGWBIUAG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of Homo sapiens (human) MRP1 expressed in Sf9 cell membranes assessed as decrease in N-ethyl-maleimide-glutathione-induced inorganic phosphate production by spectrophotometric analysis in presence of glutathione
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.84, ALogP 3.7, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIKey: XFWNXRYYGPIPLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.67, ALogP 3.56, HBA 9, HBD 1, PSA 105.48, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIKey: PARUULGUCQEWNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxy-4(trifluoromethyl)-coumarin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 3.23, HBA 8, HBD 2, PSA 114.69, QED 0.63
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: LDYDIGPGIRJQAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at PPARdelta by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 6.58, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC(Oc1cc(-c2cnn(CC(=O)NCCCN(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SVTVYRAZHFXLAP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 509.41, ALogP 4.18, HBA 7, HBD 2, PSA 98.3, QED 0.31
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VHPWHKHEMDSMHE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.36, ALogP 4.65, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: IEURRAGGWNFCGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 436.32, ALogP 4.33, HBA 6, HBD 2, PSA 77.99, QED 0.56
Compound (SMILES): CC(Oc1cc(-c2cnn(CC3CN(CC(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ZLWXGIXHQBMQNJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.37, ALogP 3.53, HBA 7, HBD 2, PSA 112.29, QED 0.46
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NUGLKXMTNVCMMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 422.29, ALogP 4.26, HBA 6, HBD 2, PSA 77.99, QED 0.6
Compound (SMILES): CC(Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FOYJLDDDNZOYPZ-IAXJKZSUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.32, ALogP 4.65, HBA 6, HBD 2, PSA 77.99, QED 0.57
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: WRFQMXGREAFPSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: VRFBKBFDZDKNBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.33, ALogP 5.46, HBA 6, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to human recombinant c-MET assessed as inhibition of autophosphorylation by continuous fluorometric assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCCC1
InChIKey: ADYVYUZAGLIZLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.48, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(C)CC1
InChIKey: HLQKUQLBVLFLPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 389.5, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(S(C)(=O)=O)CC1
InChIKey: YGCLZBSXHNGAIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.55, ALogP 2.94, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: BKDNDBILDOURLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.46, ALogP 3.55, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCOCC1
InChIKey: WSOGWKHXEPNCKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.44, ALogP 3.9, HBA 5, HBD 2, PSA 93.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCSCC1
InChIKey: YAGLTDOTGUWDOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.52, ALogP 4.27, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCS(=O)(=O)CC1
InChIKey: CAFLYADBHMSVLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.52, ALogP 2.95, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)[C@]21CC[C@@H](O)CC1
InChIKey: LZMWFPIUZDOPGD-OWWJJEGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)[C@]21CC[C@H](O)CC1
InChIKey: LZMWFPIUZDOPGD-XZMJRDFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: AFIBQAJPKHFDSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.46, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: IRPKJXGDXVWWFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.45, ALogP 5.3, HBA 4, HBD 2, PSA 84.23, QED 0.58
Compound (SMILES): Cc1ncc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: GQCZMPRUQSHVSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(n1)NC(=O)C21CCCC1
InChIKey: QQOGVBYJBNUFEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2c(cn1)C1(CCCC1)C(=O)N2
InChIKey: GQMZOGFWLDFTKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCCC1
InChIKey: PXHGZEDOCKTIJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.45, ALogP 3.71, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCOCC1
InChIKey: PMWBLCWHEYJAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.44, ALogP 2.95, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C21CCC(F)(F)CC1
InChIKey: RXPMNVHJGHHMJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.45, ALogP 4.35, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)NC(=O)C2(C)C
InChIKey: JSZCUWBTIHIMPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.41, ALogP 3.18, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ncc2c(n1)NC(=O)C21CCCC1
InChIKey: YNPIYVILSOBZHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha production by ELISA
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.43, ALogP 3.11, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCN1CCCC1CNCCCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl
InChIKey: SSKWJFYCGDGNIT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.6, ALogP 4.6, HBA 5, HBD 3, PSA 56.08, QED 0.27
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
InChIKey: SBBODXSOBKNATM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.51, ALogP 4.11, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
InChIKey: UIBPLELQTBSRIZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using dabcyl-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate preincubated for 30 mins after measured after 30 mins by fluorescence assay in presence of human plasma
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 520.61, ALogP 5.9, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: XJFXPWICKZLUQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc(-c3ccccc3)c2)c2ccccc21
InChIKey: NDZOLXJQXWOFRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21
InChIKey: MQCJOLBKKYPKTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): COCCn1cc(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CNLLGAKPEJMWKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)c2cccc(-c3ccccc3)c2)c2ccccc21
InChIKey: XCUFQBJXWVZXBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21
InChIKey: SMKPOZPKVRWRFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: GWCQNKRMTGVYIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
InChIKey: LKGPFICOQRIBQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.47, ALogP 6.24, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21
InChIKey: UXUZJUVHUCEQEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.41, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): COCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21
InChIKey: IGSRZAQANYOPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 344.41, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: IMGJLJWXTHYHIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: DXGSMGNKLUGXSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: POTYSOHJWQONMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
InChIKey: UPQGJGUWDNSFCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.39, ALogP 4.07, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cnccc21
InChIKey: FAZGGKLCXUKDNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.44, ALogP 5.61, HBA 3, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): CC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1
InChIKey: POOCWJBLXSCRRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.49, ALogP 6.38, HBA 3, HBD 2, PSA 24.06, QED 0.56
Compound (SMILES): O=C1COc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIKey: HFGGSMNALYNWRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CSc1[nH]c2ccccc2c1CN1CCCCC1
InChIKey: RLUSXHNRANXXDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.41, ALogP 3.88, HBA 2, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1CC2(CCCCC2)NCc2ccccc21
InChIKey: LRJMQASJCMVYKC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 229.37, ALogP 3.99, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCN(CC)Cc1csc2ccc(Cl)cc12
InChIKey: MLYNHINPZHOPFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.8, ALogP 4.4, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CCC(c2noc3ccccc23)CC1
InChIKey: OVRZIEZGJIVDFK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP 2.64, HBA 3, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): CC(Cc1ccccc1)NC1CN2CCC1CC2
InChIKey: SDICWGCMDSZILV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 244.38, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1
InChIKey: WGUUIXDGODOOAS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.32, ALogP 0.6, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: XYXQCXCTBGBGLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.35, ALogP 0.91, HBA 7, HBD 1, PSA 124.2, QED 0.64
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: AWTAJVRCTGKUAG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.31, ALogP 0.74, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKEVYIWMMZTIEB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.76, ALogP 1.26, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: AFIJGEFBZOCXKC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.21, ALogP 1.37, HBA 7, HBD 1, PSA 124.2, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
InChIKey: DELBGJJGZCXRER-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 293.32, ALogP 1.87, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: WJWDSZSWGLMXLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.35, ALogP 2.18, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: AVZLAUUPFXMAEI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.31, ALogP 2.01, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BAGAPPYMHWWPRR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 327.76, ALogP 2.53, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UPTLDQNYFPKNGN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
InChIKey: NLUWZXLRLCWBRQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 309.77, ALogP 2.39, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: KARUNYWUPUPXDW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 15570 nM (pChEMBL 4.809999942779541)
Descriptors: MW 323.8, ALogP 2.7, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: BIOWMBMJKQEQBG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.76, ALogP 2.53, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: OSILTYUNNGSKAC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.22, ALogP 3.04, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: VAJPYTMPGMTMKB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
InChIKey: IVYRMPKFFMKMCU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 354.23, ALogP 2.5, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: ZFSARQGLTKFTDV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 368.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: ONQVMCPUHNXZRV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BYFAOQDSQYRKMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: XPIMFGVJMFQULC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.12, ALogP 3.26, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: PQQWXVQKTIBKQQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 305.36, ALogP 1.74, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SAGXYHNKKZAQHQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.38, ALogP 2.05, HBA 4, HBD 1, PSA 72.47, QED 0.92
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PBQPETHNIUHIBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 23450 nM (pChEMBL 4.630000114440918)
Descriptors: MW 323.35, ALogP 1.88, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DQZBJDMUMWNFRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 37930 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.8, ALogP 2.4, HBA 4, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: LOLCZXRSTYWMQO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant (His)6-tagged HER-2 autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 25030 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.25, ALogP 2.51, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: LHRKSJNQWAPZEB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 359.86, ALogP 4.74, HBA 6, HBD 2, PSA 63.48, QED 0.64
Compound (SMILES): CCC(CC)Nc1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: CMCQLMAKXNFWSL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.89, ALogP 5.04, HBA 6, HBD 2, PSA 63.48, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: STEOLTYMZVBFJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.89, ALogP 4.76, HBA 6, HBD 1, PSA 54.69, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: BITPGBVYMGUDFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.92, ALogP 5.07, HBA 6, HBD 1, PSA 54.69, QED 0.58
Compound (SMILES): CCCN(CCC)c1c(CC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: SPPKGJMZQQTJDS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.94, ALogP 5.32, HBA 6, HBD 1, PSA 54.69, QED 0.53
Compound (SMILES): CCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC
InChIKey: QAVGICKBKCGFIE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.97, ALogP 5.71, HBA 6, HBD 1, PSA 54.69, QED 0.46
Compound (SMILES): CCCN(CCC)c1c(C(C)C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: QTXKJGGSBVGJTE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.97, ALogP 5.88, HBA 6, HBD 1, PSA 54.69, QED 0.47
Compound (SMILES): CCCN(CCC)c1c(OC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: SRVOXYMGPZGQQZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.91, ALogP 4.77, HBA 7, HBD 1, PSA 63.92, QED 0.55
Compound (SMILES): CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: AIKJHLATPFIHMV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 387.92, ALogP 4.79, HBA 6, HBD 0, PSA 45.9, QED 0.56
Compound (SMILES): CCCN(CCC)c1cc(N(CC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: MLIOXGQBPYIGQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 401.94, ALogP 5.18, HBA 6, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): CCCN(CCC)c1cc(N(CCC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIKey: TYRNCUHSSUEMJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.97, ALogP 5.57, HBA 6, HBD 0, PSA 45.9, QED 0.43
Compound (SMILES): C=C(C)CN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl
InChIKey: OFIASSLJWCJYNI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 856.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.98, ALogP 5.73, HBA 6, HBD 0, PSA 45.9, QED 0.39
Compound (SMILES): C=CCN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl
InChIKey: KPHGNPJLAYZDKV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.95, ALogP 5.34, HBA 6, HBD 0, PSA 45.9, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
InChIKey: DMFYWVSGUMHBCM-TVIOGVOPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using Boc-Lys (acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 582.7, ALogP 3.44, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2
InChIKey: DRKGLYHLBGWKHL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 257.29, ALogP 2.94, HBA 3, HBD 1, PSA 58.37, QED 0.85