lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1C[N+]2(CCl)CCC1CC2)c1ccccc1F.[Cl-]
InChIKey: HVFYXIBJIOQQEF-SLKKIRRESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents preincubated for 10 mins followed by nicotine induction by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.78, ALogP 2.36, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): COc1ccc(CC2C[N+]3(C)CCC2CC3)cc1.[I-]
InChIKey: YRWDHCHWJAGUSY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at human alpha-7 nicotinic acetylcholine receptor expressed in rat GH3 cells assessed as inhibition of epibatidine-induced Ca2+ influx preincubated for 5 mins followed by epibatidine induction measured for 3 mins by fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 246.37, ALogP 2.72, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): CCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VNQBKUWYQVWGPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.35, ALogP 3.34, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CCSc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PPECOBBFKIXTSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.41, ALogP 4.05, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): COCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PGBDHJBYFJSWIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 271.35, ALogP 3.09, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CNCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: MAJXOMCAFMAALO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.36, ALogP 2.66, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: ZKYMSGAMJJDBDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: IPLZEFLYSZCVED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.36, ALogP 3.37, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: YTVZGJPVCLOEMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.39, ALogP 3.4, HBA 5, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3ccc(CO)nc3)cc2s1
InChIKey: GWFZHFIPPSSVCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.32, ALogP 2.43, HBA 5, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JUOONRVZCOKLQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3ccc(C(F)(F)F)nc3)cc2s1
InChIKey: BSYWDYTZASYESB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.29, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HGFZYBDLZYGJML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccc(OCCO)nc3)cc2s1
InChIKey: VFAOZGIUZWPHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.34, ALogP 2.31, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VWBMWDWXMHMJPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 2.97, HBA 6, HBD 1, PSA 70.26, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HLYCMIUSQBLQAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.34, ALogP 2.3, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JXJQQOUYDZRLSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 2.64, HBA 5, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: ZYCQTLJPCIVXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: KCZKGYFLHBVLMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccccn3)cc2s1
InChIKey: DLMCPAQNJAIGGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: BRDAGPLDPWQHJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ncccn3)cc2s1
InChIKey: DFKPIVAUDFTCGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21
InChIKey: XOZJVPQFZSCGTE-WIYYLYMNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.57, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): C[C@H](N)C(=O)Nc1cccc(N)n1
InChIKey: LRIKRUHIPRIMEM-YFKPBYRVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 180.21, ALogP -0.05, HBA 4, HBD 3, PSA 94.03, QED 0.59
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCCC2)CCN1
InChIKey: FZALEHHAYIXXFT-SNVBAGLBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 410000 nM (pChEMBL 3.390000104904175)
Descriptors: MW 211.31, ALogP -0.1, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIKey: AZZBQNKRRWVSFT-GFCCVEGCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm).
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 289.38, ALogP 0.88, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIKey: OHNGWVZUUYBPTF-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 273.38, ALogP 1.18, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2
InChIKey: RTMLXSAEKOYYRI-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 301.43, ALogP 1.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(F)cc32)CCN1
InChIKey: JYRMPJWEDYIOOQ-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 277.34, ALogP 1.01, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(Cl)cc32)CCN1
InChIKey: BSUPDLHHECKZJL-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 293.8, ALogP 1.52, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
InChIKey: NRALMRJMHWZEOC-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.25, ALogP 1.63, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1
InChIKey: BSQRABNHDCTXBE-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 327.35, ALogP 1.89, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1
InChIKey: ZTMPEYVVEBGYEB-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.45, ALogP 0.27, HBA 5, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CCN1
InChIKey: UIUNSWTUDREESN-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.79, ALogP 0.92, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CCN1
InChIKey: NUUUULZSGGTOOQ-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 321.85, ALogP 2.26, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21
InChIKey: ZKLPYFFPWPJFDT-UKRRQHHQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.9, ALogP 2.27, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cl)cc21
InChIKey: CQGZTNZASZVTQR-CHWSQXEVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.89, ALogP 1.67, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-FMUFIDHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1074.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KZXNIFOXWZLCOK-OPVYWQCUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1088.28
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(F)cc2)cc1
InChIKey: ZRAVVMFGCOWAMK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C#N)cc2)cc1
InChIKey: YMGSFECOXFPKGP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.43, ALogP 4.03, HBA 4, HBD 1, PSA 79.19, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(F)c(F)c2)cc1
InChIKey: KHGCTOQGIGMPBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.4, ALogP 4.44, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C#N)c(F)c2)cc1
InChIKey: BZCRXIUFMBZXPZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.42, ALogP 4.17, HBA 4, HBD 1, PSA 79.19, QED 0.72
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: CDWKMYVLKUNTKV-QXUUHLILSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1336.97
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
InChIKey: NMCLTHGFKTYNRG-KGSVLNJBSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2713.7
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
InChIKey: NMCLTHGFKTYNRG-RCDFXLKPSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 2713.7
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
InChIKey: PUPTXCZKZNDECK-RSSQFEJJSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2573.48
Compound (SMILES): Nc1nc2ccc(-c3cnccn3)cc2s1
InChIKey: OYNCMQBUPXURTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1
InChIKey: FKFGSDFLLRMKIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1
InChIKey: YUTIPCGWKBPNFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)n1
InChIKey: AYXWTURMWZSPDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc2nc(N)sc2c1
InChIKey: XLHCOGAJPJDPML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RPSUOVPWIGAZEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: GKWIVBBLOPTVHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 244.32, ALogP 2.76, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RLGMWPYMTNPSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.35, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: SUHSEZWRGIEYSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.35, ALogP 3.32, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1
InChIKey: LQRDKLHMFKXYHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.33, ALogP 3.08, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(CC4CC4)c3)cc2s1
InChIKey: SRNMYAZHFYKZCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.36, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1
InChIKey: BYTQGWNNPKNUGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.39, ALogP 3.79, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: GKHVKQHALKASHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: QIVYBELVULYGBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 271.35, ALogP 2.73, HBA 5, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1
InChIKey: RWQUSQUPWBEBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 297.38, ALogP 3.12, HBA 5, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): COCCOn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: NGFSDGZRDDWBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.37, ALogP 1.78, HBA 7, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCOCC4)sc3c2)ccn1CC1CC1
InChIKey: FEUPFWSRAMSZRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.53, ALogP 4.37, HBA 6, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1
InChIKey: WTFBXXYMHMHBJI-OAHLLOKOSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.56, ALogP 4.76, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): C[C@H](Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1)C1CCOCC1
InChIKey: WTFBXXYMHMHBJI-HNNXBMFYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.56, ALogP 4.76, HBA 6, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCS(=O)(=O)CC4)sc3c2)ccn1CC1CC1
InChIKey: WYCWXWHOPSRYNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.59, ALogP 3.77, HBA 7, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3nc(NC[C@H]4CC[C@H](C(=O)O)CC4)sc3c2)ccn1CC1CC1
InChIKey: LCUPEZBPGVQFLN-JCNLHEQBSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.57, ALogP 4.84, HBA 6, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Cl.O=C(O)c1ccc(CNC(=O)[C@H]2CCCCN2CCOc2ccccc2)cc1
InChIKey: FWCSGECKXVYLNG-VEIFNGETSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha reduction preincubated for 30 mins followed by PGE2 addition measured after 24 hrs by ELISA
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.46, ALogP 2.93, HBA 4, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMPFCOAFSRWRFJ-UMIAIAFLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha reduction preincubated for 30 mins followed by PGE2 addition measured after 24 hrs by ELISA
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.51, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): Cl.O=C(O)c1ccc(C2(NC(=O)[C@H]3CCCCN3CCOc3ccccc3)CC2)cc1
InChIKey: JSDMRLAQHCAIJJ-ZMBIFBSDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha reduction preincubated for 30 mins followed by PGE2 addition measured after 24 hrs by ELISA
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.5, ALogP 3.42, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CCCCC1
InChIKey: CKAFUNPJPCPMTQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.59, ALogP 4.45, HBA 6, HBD 4, PSA 124.69, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)N(C)C
InChIKey: GXZGXMAMFBJOLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.52, ALogP 3.03, HBA 6, HBD 4, PSA 127.93, QED 0.53
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)N1CCOCC1
InChIKey: DMCPDWIOTIBIEG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.55, ALogP 2.8, HBA 7, HBD 4, PSA 137.16, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccco1
InChIKey: QZLDWSFSFMYFDA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.51, ALogP 3.78, HBA 7, HBD 4, PSA 137.83, QED 0.41
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NCc1ccc(C(F)(F)F)cc1
InChIKey: NYJJEDZAPVQCSV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.56, ALogP 5.56, HBA 6, HBD 4, PSA 107.62, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PCXXBVFSPGZVLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 543.54, ALogP 5.2, HBA 6, HBD 4, PSA 124.69, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1cccnc1
InChIKey: ZZJXOBKVROBVJQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.53, ALogP 3.58, HBA 7, HBD 4, PSA 137.58, QED 0.4
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C)nc1
InChIKey: RDQAVNSBZVTDPS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 490.56, ALogP 3.89, HBA 7, HBD 4, PSA 137.58, QED 0.38
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1cnc2ccccc2c1
InChIKey: BYUWYXKBXJUDHH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.59, ALogP 4.73, HBA 7, HBD 4, PSA 137.58, QED 0.27
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(OC)nc1
InChIKey: ZOJHRXJTOJIJNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.56, ALogP 3.59, HBA 8, HBD 4, PSA 146.81, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1
InChIKey: DMSSJGUAIMGOKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 544.53, ALogP 4.6, HBA 7, HBD 4, PSA 137.58, QED 0.33
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(F)nc1
InChIKey: XXOKQDNUZDLGCK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.52, ALogP 3.72, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HAKKERAGHOXDDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.97, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): NCc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIKey: CBGYTJIXVNBJPY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.88, ALogP 4.44, HBA 2, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(CN2CCCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NYDXOPYTOGGQKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433, ALogP 5.97, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=C(NCCc1ccc(CNCCO)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SHPORECTDDNAJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.93, ALogP 4.06, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CCN(CC(=O)N(C)C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIKey: SWIHLLWYHYBVDJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.04, ALogP 4.89, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): COc1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIKey: XNXMRTHXJJWSOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.99, ALogP 5.58, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1Br)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VUEXAULJDGRSPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.86, ALogP 6.34, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): NC(=O)c1cc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc1CN1CCCC1
InChIKey: OXFAUKJCJTYKTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.99, ALogP 4.67, HBA 3, HBD 2, PSA 75.43, QED 0.51
Compound (SMILES): CN(CCc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: COUOZMRGIPSPOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433, ALogP 5.92, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1F
InChIKey: ZRGMUJWUOLQWRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.96, ALogP 5.71, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)c(F)c1
InChIKey: JZGDBPYGQVLLBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.96, ALogP 5.71, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SFNIWTUHFIOIST-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.97, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZOYANYCYKPVGLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.51, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: ANMQAQFNKUNVSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.41, ALogP 6.23, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1
InChIKey: ZGQSHOMCFXQQCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.02, ALogP 4.64, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MNKSLZNPCRRMKJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.59, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.5