lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2C[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MPXSKHFKEUVGAU-IRXDYDNUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.52, ALogP 3.81, HBA 8, HBD 1, PSA 85.53, QED 0.44
Compound (SMILES): C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIKey: QIMXUZNKIMFXLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR (696 to end residues) expressed in baculovirus infected Sf21 cells using poly (Glu,Tyr)4:1 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.3, ALogP 4.6, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCN(CC)Cc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LTGQGTOGUOJONG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.72, ALogP 5.5, HBA 8, HBD 0, PSA 62.55, QED 0.24
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: XYDJGMNTBSEQFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone, midozolam or nifedipine as substrates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): COc1cc(OC)cc(N(CCCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WSEXAZBKZQGSDN-OYRHEFFESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 516.65, ALogP 4.68, HBA 9, HBD 0, PSA 77.77, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC(C)(C)O)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: VIMGDHNUHDOJNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.49, ALogP 3.95, HBA 7, HBD 2, PSA 96.39, QED 0.47
Compound (SMILES): COc1cc(OCC2CC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: AQKXHUNLOGKFNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 5.38, HBA 7, HBD 0, PSA 65.3, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: BBUCWORXTQFNRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3c2)c1
InChIKey: MTSOIUXASMCNHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.58, ALogP 4.83, HBA 8, HBD 1, PSA 85.53, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AYJLMQKFNIMDMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 472.59, ALogP 4.58, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12
InChIKey: MDDRPRHJXXDKKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Cytochrome P450 Inhibition: Protocol 2: Stock solution for NCEs (test articles) and standard inhibitors were prepared at a concentration of 20 mM in DMSO. Stock solutions were diluted with DMSO to get substocks which were further diluted 10-fold in 80:20 MeCN:water to obtain intermediate substocks. Working stocks were prepared by diluting the intermediate substocks 50-fold in buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.46, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1cc(OC)cc(N(C/C=C/c2nccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SCXUCUKEHHIEDN-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 509.57, ALogP 4.7, HBA 10, HBD 0, PSA 100.31, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: JWLSSKVRBZFBNN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 3.89, HBA 9, HBD 1, PSA 88.77, QED 0.35
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIKey: FHRWHNJJQGSCQC-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-fused PPARdelta LBD expressed in African green monkey CV1 cells cotransfected with pRL-SV40 plasmid measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-Methylscopolamine from human M3 receptor expressed in CHOK1 cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)CC2)N1
InChIKey: QJZRZLRWRGWGLC-ITNSIVGMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of human GAL4-fused LXRalpha expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 667.58, ALogP 4.79, HBA 5, HBD 2, PSA 112.65, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: INWHLZUNIJSPHA-QFIPXVFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 473.46, ALogP 4.11, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JHEVLALGAHRXET-BUVWRSTLSA-N
Target: Opioid growth factor receptor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TC84
Assay: Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as follows. ORL-1 membrane solution was prepared by sequentially adding final concentrations of 0.026 ug/ul ORL-1 membrane protein, 10 ug/ml saponin, 3 uM GDP and 0.20 nM [35S]GTPgammaS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190 ul/well) was transferred to 96-shallow well polypropylene plates containing 101 of 20x concentrated stock solutions of agonist/nociceptin prepared in DMSO. Plates were incubated for 30 min at room temperature with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 200 ul ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50° C. for 2-3 hours.
Measurement: EC50 = 1642.4 nM (pChEMBL 5.789999961853027)
Descriptors: MW 501.67, ALogP 5.14, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1.Cl
InChIKey: WEOKVCDNGWOSTF-ZMBIFBSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 492.58, ALogP 3, HBA 10, HBD 2, PSA 120.78, QED 0.31
Compound (SMILES): CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2C[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MPXSKHFKEUVGAU-IRXDYDNUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.52, ALogP 3.81, HBA 8, HBD 1, PSA 85.53, QED 0.44
Compound (SMILES): C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIKey: QIMXUZNKIMFXLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expressed in baculovirus infected Sf21 cells using poly (Glu,Tyr)4:1 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 463.3, ALogP 4.6, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCN(CC)Cc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LTGQGTOGUOJONG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.72, ALogP 5.5, HBA 8, HBD 0, PSA 62.55, QED 0.24
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: XYDJGMNTBSEQFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate
Measurement: IC50 >= 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): COc1cc(OC)cc(N(CCCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WSEXAZBKZQGSDN-OYRHEFFESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.65, ALogP 4.68, HBA 9, HBD 0, PSA 77.77, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC(C)(C)O)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: VIMGDHNUHDOJNR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.49, ALogP 3.95, HBA 7, HBD 2, PSA 96.39, QED 0.47
Compound (SMILES): COc1cc(OCC2CC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: AQKXHUNLOGKFNZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 5.38, HBA 7, HBD 0, PSA 65.3, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: BBUCWORXTQFNRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3c2)c1
InChIKey: MTSOIUXASMCNHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.58, ALogP 4.83, HBA 8, HBD 1, PSA 85.53, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AYJLMQKFNIMDMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 472.59, ALogP 4.58, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(C/C=C/c2nccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SCXUCUKEHHIEDN-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 509.57, ALogP 4.7, HBA 10, HBD 0, PSA 100.31, QED 0.28
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIKey: FHRWHNJJQGSCQC-LJAQVGFWSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human CMV-fused PPARgamma LBD/RXRalpha (unknown origin) expressed in African green monkey CV1 cells transfected with luciferase plasmid measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 receptor by radio-ligand binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: INWHLZUNIJSPHA-QFIPXVFZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 473.46, ALogP 4.11, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JHEVLALGAHRXET-BUVWRSTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly thawed u-receptor membranes (Perkin Elmer, Shelton, Conn.). Assay reactions were prepared by sequentially adding the following reagents to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice (final concentrations indicated): membrane protein (0.026 mg/mL), saponin (10 mg/mL), GDP (3 mM) and [35S]GTPgammaS (0.20 nM; Perkin Elmer, Shelton, Conn.). The prepared membrane solution (190 ul/well) was transferred to 96-shallow well polypropylene plates containing 10 ul of 20x concentrated stock solutions of the agonist [D-Ala2, N-methyl-Phe4 Gly-ol5]-enkephalin (DAMGO) prepared in dimethyl sulfoxide (DMSO). Plates were incubated for 30 min at about 25° C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Perkin Elmer, Shelton, Conn.) followed by three filtration washes with 2001 of ice-cold binding buffer.
Measurement: EC50 = 10.78 nM (pChEMBL 7.96999979019165)
Descriptors: MW 501.67, ALogP 5.14, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1.Cl
InChIKey: WEOKVCDNGWOSTF-ZMBIFBSDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 492.58, ALogP 3, HBA 10, HBD 2, PSA 120.78, QED 0.31
Compound (SMILES): CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2C[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MPXSKHFKEUVGAU-IRXDYDNUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.81, HBA 8, HBD 1, PSA 85.53, QED 0.44
Compound (SMILES): CCN(CC)Cc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LTGQGTOGUOJONG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.72, ALogP 5.5, HBA 8, HBD 0, PSA 62.55, QED 0.24
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: XYDJGMNTBSEQFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropionas substrate
Measurement: IC50 >= 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): COc1cc(OC)cc(N(CCCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WSEXAZBKZQGSDN-OYRHEFFESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 4.68, HBA 9, HBD 0, PSA 77.77, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC(C)(C)O)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: VIMGDHNUHDOJNR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.95, HBA 7, HBD 2, PSA 96.39, QED 0.47
Compound (SMILES): COc1cc(OCC2CC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: AQKXHUNLOGKFNZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 5.38, HBA 7, HBD 0, PSA 65.3, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: BBUCWORXTQFNRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)nc3c2)c1
InChIKey: MTSOIUXASMCNHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 4.83, HBA 8, HBD 1, PSA 85.53, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AYJLMQKFNIMDMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.58, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12
InChIKey: MDDRPRHJXXDKKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Cytochrome P450 Inhibition: Protocol 2: Stock solution for NCEs (test articles) and standard inhibitors were prepared at a concentration of 20 mM in DMSO. Stock solutions were diluted with DMSO to get substocks which were further diluted 10-fold in 80:20 MeCN:water to obtain intermediate substocks. Working stocks were prepared by diluting the intermediate substocks 50-fold in buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.46, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1cc(OC)cc(N(C/C=C/c2nccc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SCXUCUKEHHIEDN-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.57, ALogP 4.7, HBA 10, HBD 0, PSA 100.31, QED 0.28
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIKey: FHRWHNJJQGSCQC-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 491.63, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity to rat M1 receptor by radio-ligand binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)CC2)N1
InChIKey: QJZRZLRWRGWGLC-ITNSIVGMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of human GAL4-fused LXRbeta expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 667.58, ALogP 4.79, HBA 5, HBD 2, PSA 112.65, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: INWHLZUNIJSPHA-QFIPXVFZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.11, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JHEVLALGAHRXET-BUVWRSTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as follows. kippa opioid receptor membrane solution was prepared by sequentially adding final concentrations of 0.026 ug/ul kippa membrane protein (in-house), 10 ug/mL saponin, 3 uM GDP and 0.20 nM [35S]GTPgammaS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190 ul/well) was transferred to 96-shallow well polypropylene plates containing 10 ul of 20x concentrated stock solutions of agonist prepared in DMSO. Plates were incubated for 30 min at a temperature of about 25° C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 2001 ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50° C. for 2-3 hours.
Measurement: EC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 501.67, ALogP 5.14, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1.Cl
InChIKey: WEOKVCDNGWOSTF-ZMBIFBSDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 3, HBA 10, HBD 2, PSA 120.78, QED 0.31
Compound (SMILES): CC(O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MQDDJWTVOBHYHX-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighing 200-225 g (Taconic Labs, Germantown, N.Y.) were removed, frontal cortex dissected and rapidly frozen. Membranes were prepared by homogenizing tissues in 20 volumes (w/v) of 50 mM Tris containing 120 mM NaCl and 5 mM KCl, (pH 7.4 at 25° C.), using a Brinkman Polytron and centrifuged at 50,000xg for 10 min at 4° C. The resulting pellet was resuspended in buffer, recentrifuged and resuspended in buffer to a concentration of 80 mg/mL. Ligand binding experiments were conducted in assay tubes containing 0.5 mL buffer for 60 min at 0-4° C. Each tube contained 0.5 nM [3H]Nisoxetine (PerkinElmer Life Sciences, Boston, Mass.) and 8 mg frontal cortex tissue (original wet weight). Nonspecific binding was determined using 1 mM desipramine. Incubations were terminated by rapid filtration through Whatman GF/B filters, presoaked in 0.05% polyethylenimine, using a Brandel R48 filtering manifold (Brandel Instruments Gaithersburg, Md.). The filters were washed twice with 3 mL cold buffer and transferred to scintillation vials. Beckman Ready Value (3.0 mL) was added and the vials were counted using a Beckman 6000 liquid scintillation counter (Beckman Coulter Instruments, Fullerton, Calif.).
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 406.54, ALogP 3.79, HBA 4, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using terfenadine as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells at holding potential of -80 mV after 5 mins by automated patch clamp assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to rat M2 receptor by radio-ligand binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JHEVLALGAHRXET-BUVWRSTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as follows. Delta opioid receptor membrane solution was prepared by sequentially adding final concentrations of 0.026 ug/ul delta membrane protein (Perkin Elmer, Shelton, Conn.), 10 ug/mL saponin, 3 uM GDP and 0.20 nM [35S]GTPgammaS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190 ul/well) was transferred to 96-shallow well polypropylene plates containing 10 ul of 20x concentrated stock solutions of agonist prepared in DMSO. Plates were incubated for 30 min at a temperature of about 25° C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 200 ul ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50° C. for 1-2 hours.
Measurement: EC50 = 14.69 nM (pChEMBL 7.829999923706055)
Descriptors: MW 501.67, ALogP 5.14, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition and measured after 2 mins by LC/MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using Chlorzoxazone substrate
Measurement: IC50 >= 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity to rat M3 receptor by radio-ligand binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: LMDWZBQISRTEBH-QMMMGPOBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl:10 μl compound (10x)+(b) 40 μl tracer (2.5×)+50 μl membrane (2x). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2008, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM). The IC50 generated in the binding assay was corrected for tracer concentration and affinity of the tracer to derive at the affinity (Ki) of the test compounds. The data are presented in Tables 2 and 3 under the headings: P2X7 human Ki (μM) and P2X7 rat Ki (μM). Data are analyzed and graphed on Graphpad Prism 5. For analysis, each concentration point is averaged from triplicate values and the averaged values are plotted on Graphpad Prism.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.32, ALogP 2.34, HBA 7, HBD 0, PSA 89.69, QED 0.59
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity to rat M5 receptor by radio-ligand binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIKey: VLLFGVHGKLDDLW-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.41, ALogP 3.14, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C
InChIKey: UDSFKIFLJPECRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.46, ALogP 3.11, HBA 7, HBD 2, PSA 115.04, QED 0.64
Compound (SMILES): O=c1[nH]nc([C@]2(Cc3cncc(Nc4cc[nH]n4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)o1
InChIKey: GPPDWFNQVHJOEU-CAJLXGCNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.91, ALogP 3.91, HBA 8, HBD 3, PSA 134.61, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(CN(C)c2ncnc3[nH]cnc23)cc2cccc(C)c2c1=O
InChIKey: BIMRMHFTBASJJP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.91, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=C(CCCCNC1=NCCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UHXBOYLWYUPYDA-DQEYMECFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.73, ALogP 1.7, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(Br)cc4)oc23)[C@H](O)C1
InChIKey: SASCFBGSAVCXNS-SUMWQHHRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human His6-tagged CDK9/cyclin T1 expressed in baculovirus infected sf9 cells using GST-CTD as substrate after 10 mins in presence of [gamma-32P]ATP by SDS-PAGE analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 446.3, ALogP 3.41, HBA 6, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12
InChIKey: VLODJISQLDAILJ-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 4.88, HBA 5, HBD 2, PSA 75.6, QED 0.44
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C#N)ccc3o2)cc1
InChIKey: HVJIEJAJCIQBRR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 555.6, ALogP 4.84, HBA 8, HBD 2, PSA 165.95, QED 0.29
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(NC(=O)CCC(=O)O)c3)C(=O)N2C)cc1
InChIKey: AIYAAHSLCORTFA-QFLUIHSUSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.51, ALogP 3.68, HBA 6, HBD 2, PSA 111.96, QED 0.64
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1C1CCC1
InChIKey: KFMQGNZMAPLSFW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 4.26, HBA 6, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4cc(N(C)C)ccc4[nH]3)n[nH]c2c1
InChIKey: HHCXBAIPQMHOLU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.45, ALogP 4.55, HBA 5, HBD 3, PSA 90.06, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIKey: LLLCZYJIHWNIHU-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.85, ALogP 2.57, HBA 10, HBD 3, PSA 161.42, QED 0.42
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(CC(=O)N4CCCC4)CC3)nc2c1
InChIKey: SSFFTGQPMXKGNF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 581.7, ALogP 4.69, HBA 7, HBD 2, PSA 93.7, QED 0.31
Compound (SMILES): CCC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIKey: JURMELNKITYBRM-SNAWJCMRSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 260.3, ALogP 1.63, HBA 4, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIKey: IQOXVADYZAROMQ-JOCHJYFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.48, ALogP 2.9, HBA 4, HBD 2, PSA 65.46, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(CN(C)c2ncnc3[nH]cnc23)cc2cccc(C)c2c1=O
InChIKey: BIMRMHFTBASJJP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.91, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC
InChIKey: IJWKSBPTJQMUHJ-LCYFTJDESA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/TCF4 (unknown origin) protein-protein interaction assessed as inhibition constant
Measurement: Ki = 80340 nM (pChEMBL 4.090000152587891)
Descriptors: MW 367.45, ALogP 2.77, HBA 6, HBD 1, PSA 76.07, QED 0.59