lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q61772
Assay: Displacement of biotinylated ephrin-A1-Fc from mouse EphA7 Fc preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of His-tagged PTP-PEST (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ABWRUZQNZVGUGR-SYMSJMEQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXRbeta (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.62, ALogP 3.82, HBA 7, HBD 2, PSA 130.5, QED 0.34
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5FVP8
Assay: Inhibition of rat DGAT2 using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-2 (250 to 382 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): CCc1cc2c([C@H]3C[C@@H]3CN)c(OCCF)ccc2o1.Cl
InChIKey: ODNAZUDLMTZMNY-IYJPBCIQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Agonist activity at MT1 (unknown origin) expressed in HEK293T cells incubated for 15 mins by melatonin Gi/o-mediated cAMP inhibition GloSensor assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.34, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@H](C)C1
InChIKey: ZAVSMABHFLBCSH-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 pathway in human TF-1 cells assessed as decrease in IL3-induced STAT5 phosphorylation preincubated for 1 hr followed by IL-3 stimulation and measured after 20 mins by immunoassay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Mus musculus
UniProt: O09127
Assay: Displacement of biotinylated ephrin-A1-Fc from mouse EphA8 Fc preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of His-tagged CD45 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa-histidine tagged BRDT-T (2 to 416 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): CCc1cc2c([C@H]3C[C@@H]3CN)c(OCCF)ccc2o1.Cl
InChIKey: ODNAZUDLMTZMNY-IYJPBCIQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at MT2(unknown origin) expressed in HEK293T cells incubated for 15 mins by melatonin Gi/o-mediated cAMP inhibition GloSensor assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.34, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P54763
Assay: Displacement of biotinylated ephrin-B1-Fc from mouse EphB2 Fc preincubated for 1 hr followed by ephrin-B1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of mGlu8 receptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of His-tagged LAR (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.Background activity obtained using 50 μM of (R)-1-(2-((S)-1-(4-Chloro-1H-pyrazol-1-yl)ethyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone (WO 2013150416, Example 196-A) for complete inhibition of DGAT2 was subtracted from all reactions. Inhibitors were tested at eleven different concentrations to generate IC50 values for each compound. The eleven inhibitor concentrations employed typically included 50, 15.8, 5, 1.58, 0.50, 0.16, 0.05, 0.016, 0.005, 0.0016, and 0.0005 μM. The data were plotted as percentage of inhibition versus inhibitor concentration and fit to the equation, y=100/[1+(x/IC50)z], where IC50 is the inhibitor concentration at 50% inhibition and z is the Hill slope (the slope of the curve at its inflection point).
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09759
Assay: Displacement of biotinylated ephrin-B1-Fc from rat EphB1 Fc preincubated for 1 hr followed by ephrin-B1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGluR4 (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of His-tagged PTPalpha (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.Background activity obtained using 50 μM of (R)-1-(2-((S)-1-(4-Chloro-1H-pyrazol-1-yl)ethyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone (WO 2013150416, Example 196-A) for complete inhibition of DGAT2 was subtracted from all reactions. Inhibitors were tested at eleven different concentrations to generate IC50 values for each compound. The eleven inhibitor concentrations employed typically included 50, 15.8, 5, 1.58, 0.50, 0.16, 0.05, 0.016, 0.005, 0.0016, and 0.0005 μM. The data were plotted as percentage of inhibition versus inhibitor concentration and fit to the equation, y=100/[1+(x/IC50)z], where IC50 is the inhibitor concentration at 50% inhibition and z is the Hill slope (the slope of the curve at its inflection point).
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by qPCR assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P54761
Assay: Displacement of biotinylated ephrin-B1-Fc from mouse EphB4 Fc preincubated for 1 hr followed by ephrin-B1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of mGluR7 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)O2
InChIKey: HGZZOJRHZDSTFF-NXEZZACHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Allosteric modulation of GABAA alpha1beta2gamma2 (unknown origin) expressed in Xenopus oocytes assessed as potentiation of GABA-induced current response at -80 mV holding potential incubated for 3 mins by two electrode voltage clamp method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.33, ALogP 3.21, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc(C)n3C(C)C)ccn2)C1
InChIKey: HDSTXIMWVAEDEM-ZWKOTPCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.5, ALogP 3.47, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccc(-c3ccncc3)cn2)nc2c1ncn2C1CC1
InChIKey: NAJDPKKSTAAVAV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.41, ALogP 4.28, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CNC(=O)[C@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: UEJPPFOPQURDKT-ZDUSSCGKSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.46, ALogP 2.02, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): Cc1nc(N)sc1-c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(N2CCOCC2)n1
InChIKey: KDPCFMZEXITXJF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.52, ALogP 2.22, HBA 10, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.277 nM (pChEMBL 9.5600004196167)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): Brc1ccc(Sc2ncnc3[nH]cnc23)cc1
InChIKey: OJOSGFYMWCITJS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 307.18, ALogP 3.27, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: AZTXEXSCWBYKOB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 428.88, ALogP 4.8, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): COc1cc(N2CCC(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: DYUJLNPTOOBZBB-CCXZOALNSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant fusion protein (unknown origin) expressed in HEK293T cells
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1111.79
Compound (SMILES): CN1C(=O)COc2ccc(Nc3cc4c(cn3)ncn4CC3CC3)cc21
InChIKey: CHDUKKNKCRHGSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.39, ALogP 2.94, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): CNC(=O)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: FNADWWNEWHGSQV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.32, ALogP 1.22, HBA 5, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): N#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3Br)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: QPSRCYLPHQWFGV-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 587.47, ALogP 5.11, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): Cc1c(COc2ccc3nc(CN)c(NCc4ccccc4)n3c2)cccc1-c1ccc2c(c1)OCCO2.Cl
InChIKey: UKCUPWLUGAZEAF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 22948 nM (pChEMBL 4.639999866485596)
Descriptors: MW 506.61, ALogP 5.73, HBA 7, HBD 2, PSA 83.04, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Cl)cc3)nc2n1C1CCCC1
InChIKey: IKOJKPRARJDYIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.88, ALogP 4.65, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: OVEMVLGQBQPWOE-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.48, ALogP 3.5, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2C[C@H](O)[C@@H](F)C2)cc1
InChIKey: ZAGHKGISTJUNID-MUGBIWEZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 52010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 523.6, ALogP 4.99, HBA 7, HBD 1, PSA 69.62, QED 0.36
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ncc21
InChIKey: LGGQWNKPBCAIKX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CCO3)C(=O)N4)ncnc21
InChIKey: IFBOIWZLZHJWHB-HHPDBAQJSA-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 PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.52, ALogP 3.67, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): O=c1n(CCO)cc(C2CCCCC2)c2nccn12
InChIKey: UFDUXFIOUGPNLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.32, ALogP 1.54, HBA 5, HBD 1, PSA 59.53, QED 0.91
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WRMLHFIPUNMIQC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells by Luminescence Glo assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.36, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12
InChIKey: KJKFZLSFFHPRNL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1
InChIKey: XUJMNOQMXWVXQE-KPPAQSJOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 assessed as reduction in methyltransferase activity using histone 4 peptide as substrate in presence of [3H]SAM incubated for 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1101.34
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)cnc21
InChIKey: NIWQZRKLKJGSBU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): COc1cccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
InChIKey: QEGLPUSVIMJFRX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: JAKRRRLPFYZNRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 749.35, ALogP 8.78, HBA 7, HBD 0, PSA 95.34, QED 0.16
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PAGAPWLHDILYIV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 654.16, ALogP 6.98, HBA 8, HBD 2, PSA 113.28, QED 0.14
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: YRBHDRXOHRYTHS-YSYXNDDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(I)cn12
InChIKey: MLVGLHARIKDQSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 337.12, ALogP 2.29, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CC3)c(=O)[nH]c12
InChIKey: QZIJJNIKWHDBBY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.46, ALogP 3.25, HBA 5, HBD 4, PSA 114.53, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21
InChIKey: DZIVLAHVAHIFES-GHMZBOCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.47, ALogP 1.17, HBA 9, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(C)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: JXPXSJRYIIVYSJ-HPAWZSKOSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1895.16
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: SAHMNRNXZPYQHB-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.77, ALogP 6.53, HBA 8, HBD 3, PSA 112.24, QED 0.21
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIKey: KHJSOUVMRXCDCS-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: DYEHRCCGNHMTJY-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.66, ALogP 5.35, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1.Cl
InChIKey: YZIZQFVUDPCPHQ-UTONKHPSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.55, QED 0.44
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1
InChIKey: AJOPPUMRIOOTRK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.44, ALogP 0.38, HBA 11, HBD 3, PSA 157.2, QED 0.28
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KJBQAYDICLLOHW-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 640.6, ALogP 6.26, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1CO
InChIKey: MMYQTORCXQCKAR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.56, ALogP 2.29, HBA 10, HBD 3, PSA 134.86, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: WMUBFDAIHJEYNE-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: AUSIWDVLYSFDBW-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.39, ALogP 2.31, HBA 7, HBD 2, PSA 107.41, QED 0.49
Compound (SMILES): C1=CC[C@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human brain alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as peak response
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: YRBHDRXOHRYTHS-YSYXNDDBSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: YKDHUXONQKCLQS-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 436.88, ALogP 4.01, HBA 6, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): Nc1nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc2[nH]c(=O)[nH]c12
InChIKey: VZNDQBSQQNZWQI-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.37, ALogP 2.3, HBA 6, HBD 3, PSA 118.27, QED 0.45