lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIKey: LTTBADSZQZHNMO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.79, ALogP 5.74, HBA 4, HBD 1, PSA 71.67, QED 0.31
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(C2=CCC(C(=O)O)CC2)c2ccccn12
InChIKey: PVQJAHJILZAYMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 448.83, ALogP 5.51, HBA 4, HBD 1, PSA 71.67, QED 0.53
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12
InChIKey: GMKDGMOOAQPPOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.83, ALogP 4.54, HBA 5, HBD 1, PSA 74.91, QED 0.59
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@H](C(=O)O)[C@@H](O)C2)c2ccccn12
InChIKey: PSVGIMRVVSJLCX-NHYWBVRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.83, ALogP 3.51, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2onc(C(N)=O)c2C#CCN2CCOCC2)c(O)cc1O
InChIKey: ZCYBILUPTBRXMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 385.42, ALogP 1.66, HBA 7, HBD 3, PSA 122.05, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCOCC1
InChIKey: PDTIGQGNOQYHJW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.5, ALogP 2.7, HBA 7, HBD 3, PSA 108.06, QED 0.63
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(I)n(Cc3ccccc3)c2I)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: MGMBZWXSOMMHMC-HKUYNNGSSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 713.32, ALogP 2.06, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)c1cnccn1
InChIKey: CCRWOBIVNBYGCX-WMZOPIPTSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 699.29, ALogP 1.75, HBA 7, HBD 2, PSA 136.1, QED 0.34
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: UMCNKHFFWCXFKE-ZFWWWQNUSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.46, ALogP -0.03, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: NPLIIIBZQXQGPW-HOCLYGCPSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.48, ALogP 0.28, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)c2nccnc2N)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: IHIPMQCYKZIRFV-STQMWFEESA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.47, ALogP -0.45, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YXHCUIOHWCJISX-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 0.01, HBA 5, HBD 4, PSA 133.21, QED 0.48
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: YQPFCFVQSVRXQH-PMPSAXMXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R1 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.52, ALogP 0.18, HBA 5, HBD 4, PSA 133.21, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Cl)NC(=O)c1cnccn1
InChIKey: SFRZOLVQYBDMAO-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.82, ALogP -0.33, HBA 6, HBD 3, PSA 146.96, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1cnccn1
InChIKey: RQSDXZRJCGCOEC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.27, ALogP -0.22, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1cnccn1
InChIKey: WUXGWDHCJMETBU-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.17, ALogP 0.54, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc(Br)[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: ZWYVFBBBUUPCJC-JQWIXIFHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.19, ALogP 0.85, HBA 6, HBD 3, PSA 146.96, QED 0.51
Compound (SMILES): CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1
InChIKey: SJSZIOGBCPNYSG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.47, ALogP 4.41, HBA 5, HBD 3, PSA 95.59, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccc(C(C)(C)C)cc1
InChIKey: BVCOPVVOEOGFIF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.55, ALogP 5.32, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1
InChIKey: BQLQIGOSKSOFMN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.44, ALogP 4.03, HBA 5, HBD 3, PSA 95.59, QED 0.58
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCCC1
InChIKey: BLWOIFSJVMHKAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.49, ALogP 4.56, HBA 5, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCC1
InChIKey: VTYPHPHCZYEQRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 382.46, ALogP 4.17, HBA 5, HBD 3, PSA 95.59, QED 0.69
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CC1
InChIKey: IQGDGZXLNYMLGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.41, ALogP 3.39, HBA 5, HBD 3, PSA 95.59, QED 0.73
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCOCC1
InChIKey: KGQVZYMWAYVSHA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.47, ALogP 2.31, HBA 7, HBD 3, PSA 108.06, QED 0.65
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCC(=NOC)CC1
InChIKey: XRJRXYVIZJXPEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.53, ALogP 3.08, HBA 8, HBD 3, PSA 120.42, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: JAXODMFYXRHARC-IYBDPMFKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.53, ALogP 3.09, HBA 7, HBD 3, PSA 108.06, QED 0.61
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCS(=O)(=O)CC1
InChIKey: XBFYACGYMOHVFU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.54, ALogP 1.71, HBA 8, HBD 3, PSA 132.97, QED 0.57
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCN1CCSCC1
InChIKey: XDAXMEXPQNGVJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.54, ALogP 3.03, HBA 7, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCC(NC(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: XAKQPZRYSINFJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 585.58, ALogP 4.24, HBA 8, HBD 4, PSA 140.82, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CN1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
InChIKey: BZCOFCDRVIYRGF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.56, ALogP 3.81, HBA 8, HBD 3, PSA 132.03, QED 0.39
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: STEXXKLLANGNJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.49, ALogP 4.43, HBA 6, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc(C(F)(F)F)nc1
InChIKey: DVQDRCWQNXXCPF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 516.48, ALogP 3.82, HBA 7, HBD 4, PSA 137.58, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1ccc2ccccc2c1
InChIKey: XKIHNEBISXGTGC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.55, ALogP 4.56, HBA 6, HBD 4, PSA 124.69, QED 0.29
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CCNC(=O)c1cnc2ccccc2c1
InChIKey: CVAWQPOSGKIJKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 498.54, ALogP 3.96, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NS(C)(=O)=O
InChIKey: JRKWIMWCXIIYEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.53, ALogP 2.31, HBA 7, HBD 4, PSA 141.76, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: GAXYTWCDYDICEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 525.63, ALogP 4.04, HBA 7, HBD 4, PSA 141.76, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(C)=O
InChIKey: OZXKSZGYVOHFOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.47, ALogP 2.89, HBA 6, HBD 4, PSA 124.69, QED 0.56
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CC1
InChIKey: JSYMEQCYUGXIQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.51, ALogP 3.28, HBA 6, HBD 4, PSA 124.69, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CCCC1
InChIKey: VNEFVOCDBSYKOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 467.57, ALogP 4.06, HBA 6, HBD 4, PSA 124.69, QED 0.47
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccccc1F
InChIKey: YWYLKYFZOMUTBF-UHFFFAOYSA-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 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.3, ALogP 1.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCl)CCC1CC2)c1ccccc1F.[Cl-]
InChIKey: HVFYXIBJIOQQEF-PJFZHFKWSA-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 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.78, ALogP 2.36, HBA 1, HBD 1, PSA 29.1, QED 0.52
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 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.78, ALogP 2.36, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VNQBKUWYQVWGPY-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 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 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 = 100 nM (pChEMBL 7)
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 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 = 1000 nM (pChEMBL 6)
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 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 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 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 = 79.43 nM (pChEMBL 7.099999904632568)
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 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 3.37, 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 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 = 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 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 = 398.11 nM (pChEMBL 6.400000095367432)
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 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 = 10000 nM (pChEMBL 5)
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 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 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 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 = 6309.57 nM (pChEMBL 5.199999809265137)
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 full-length FLAG-tagged XIAP (unknown origin) transfected in HEK293 cells assessed as inhibition of interaction with caspase 9 after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 180.21, ALogP -0.05, HBA 4, HBD 3, PSA 94.03, QED 0.59
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: 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 = 51000 nM (pChEMBL 4.289999961853027)
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: Inhibition of XIAP BIR3 domain (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Inhibition of XIAP BIR3 domain (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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: 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 = 29000 nM (pChEMBL 4.539999961853027)
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: 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 = 8800 nM (pChEMBL 5.059999942779541)
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: 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 = 36000 nM (pChEMBL 4.440000057220459)
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)N2CCc3cnc(Cl)cc32)CCN1
InChIKey: UIUNSWTUDREESN-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 = 20000 nM (pChEMBL 4.699999809265137)
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: 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 = 3700 nM (pChEMBL 5.429999828338623)
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: 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 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 320 nM (pChEMBL 6.5)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1088.28
Compound (SMILES): Nc1nc2ccc(-c3cnccn3)cc2s1
InChIKey: OYNCMQBUPXURTR-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 = 6309.57 nM (pChEMBL 5.199999809265137)
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 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 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 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 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 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 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 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 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 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 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 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 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 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 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 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 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 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 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 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 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 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 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 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 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 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 = 10000 nM (pChEMBL 5)
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 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 = 398.11 nM (pChEMBL 6.400000095367432)
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 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 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 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 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 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 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 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 = 251.19 nM (pChEMBL 6.599999904632568)
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 recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 382.46, ALogP 2.93, HBA 4, HBD 2, PSA 78.87, QED 0.73