lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: APYFNUWCBFFDDE-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: CDBWMFAEYVBQCU-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 397.41, ALogP 1.96, HBA 8, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: SCQXZOZCXYZWQX-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 409.45, ALogP 1.83, HBA 9, HBD 0, PSA 91.6, QED 0.63
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: FBYAMCXCCZZPAA-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.39, ALogP 1.83, HBA 8, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O
InChIKey: XNEOUNPCJJJHDF-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 401.83, ALogP 2.61, HBA 7, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: KFEKXXFPCURVGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 2.14, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: INOJXUNPXDYZIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.41, ALogP 2.42, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) in presence of 10 uM ATP incubated for 1 hr by Z'Lyte assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
InChIKey: HZXJNCWJQXMVSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL (unknown origin) using EAIYAAPFAKKK peptide as substrate by nanoliter kinase assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1
InChIKey: NBOUXBZDSSMIHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 4.64, HBA 9, HBD 1, PSA 100.76, QED 0.44
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3cccc(Cl)c3)cnc12
InChIKey: HVFHRTRYKXOGOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.72, ALogP 3.67, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)c(Cl)c3)cnc12
InChIKey: ISLHTOJVXQNZQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc(Cl)cc3Cl)cnc12
InChIKey: DXMSZKBTTLFUPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.33, HBA 5, HBD 1, PSA 77.83, QED 0.56
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccc4c(c3)OCO4)cnc12
InChIKey: HQULADLZWVATRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 2.75, HBA 7, HBD 1, PSA 96.29, QED 0.58
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: RCEZSTMDQFZIQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.91, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): Cc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: SKAAMSMOOGBGIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 5.22, HBA 7, HBD 1, PSA 82.3, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: DROUVFVCGSNJQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.41, ALogP 4.92, HBA 8, HBD 1, PSA 91.53, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC
InChIKey: WDFPDVICWVNEAB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 4.93, HBA 9, HBD 1, PSA 100.76, QED 0.41
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc(OC)c1OC
InChIKey: KNCRTKWVNDTSAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 4.94, HBA 10, HBD 1, PSA 109.99, QED 0.36
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: JHNUAHPNYBPKRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 6.22, HBA 7, HBD 1, PSA 82.3, QED 0.35
Compound (SMILES): Clc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1
InChIKey: QUIXAKZSDUMLNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.56, HBA 7, HBD 1, PSA 82.3, QED 0.41
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1Cl
InChIKey: FQHACLIKJJSGQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.81, ALogP 5.7, HBA 7, HBD 1, PSA 82.3, QED 0.39
Compound (SMILES): Nc1ncnc2c1oc1cccnc12
InChIKey: ACPUEMDAPYRCHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.35, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: AUPCTUFJWYEZTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1
InChIKey: NCAXFOHPMLHMAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.52, HBA 6, HBD 1, PSA 73.07, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cccnc23)cc1OC
InChIKey: HEUUYJGXZVWZFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1
InChIKey: RWISUCICAIBEFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.53, HBA 7, HBD 1, PSA 82.3, QED 0.62
Compound (SMILES): COc1cc(Nc2ncnc3c2oc2cccnc23)cc(OC)c1OC
InChIKey: GGNAPQLKQZZUNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP 3.54, HBA 8, HBD 1, PSA 91.53, QED 0.58
Compound (SMILES): c1cnc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RNAVFSSNSIBHIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.24, HBA 7, HBD 1, PSA 82.3, QED 0.61
Compound (SMILES): C1=COc2cc(Nc3ncnc4c3oc3cccnc34)ccc2O1
InChIKey: JUTFSJNEJZYLHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 3.76, HBA 7, HBD 1, PSA 82.3, QED 0.6
Compound (SMILES): Fc1ccc(Nc2ncnc3c2oc2cccnc23)cc1Cl
InChIKey: FUCHWFROPUIOES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.71, ALogP 4.31, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1oc1cccnc12
InChIKey: HQVVJCYENIUQMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.16, ALogP 4.42, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Nc1ncnc2c1oc1cc(-c3ccccc3)cnc12
InChIKey: AXBFBUSUZLPFJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.02, HBA 5, HBD 1, PSA 77.83, QED 0.57
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: SCYSWVLGXZGAAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.33, HBA 5, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3c(c2)oc2c(N)ncnc23)cc1
InChIKey: PAVSAONPGZLBHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 3.03, HBA 6, HBD 1, PSA 87.06, QED 0.61
Compound (SMILES): CN(C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)S(C)(=O)=O
InChIKey: BRSCNTKXIWSLQX-DKBLXCOBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.57, ALogP 4.99, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=C1NCC2(C[C@@H]3CCCC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1
InChIKey: YFICELBHPPRCPC-XLRSUNBXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.47, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)NC1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: WORVMFGYOZJSID-DGRVINJVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CC(=O)N(C)C1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZWSKQBKCEBAKSA-QOBXWGLISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 392.52, ALogP 5.57, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CC1(OC(N)=O)C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: BUPBXZWQINIBSW-QKASLZCDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 394.49, ALogP 5.58, HBA 3, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Fc1cccc(-c2ccc(/C=C/[C@@H]3[C@H]4CCCC[C@H]4CC34OCCO4)nc2)c1
InChIKey: FKPBKMQBQYRGKR-FWOLFZNUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.48, ALogP 5.47, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2CJ in human liver microsomes measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: SKLFGZAIMPWXRS-VQHVLOKHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 499.52, ALogP 3.55, HBA 7, HBD 6, PSA 174.29, QED 0.2
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YUAUQYXSYMIINF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 601.59, ALogP 5.11, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: NLTKWBJFNLWOOZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.58, ALogP 4.35, HBA 5, HBD 0, PSA 88.59, QED 0.42
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOCKCIARDSIELI-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.48, ALogP 3.78, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPHA2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPHA2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N(Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: TWUBKQUQUMWBEY-RVDMUPIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.59, ALogP 5.18, HBA 6, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: AEFKZBYKQCXPEM-USYSOWRXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.55, ALogP 3.09, HBA 7, HBD 6, PSA 174.29, QED 0.19
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3a (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ccnc4c3)c(F)c2)C(=O)O1
InChIKey: OMGYQMYQUBRDBB-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.37, ALogP 2.6, HBA 5, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ncnc4c3)c(F)c2)C(=O)O1
InChIKey: NWLPPUYKURFGOD-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 6, HBD 1, PSA 88.83, QED 0.76
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ccnc3c2)c(F)c1
InChIKey: URBPETAAWZXGNX-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.37, ALogP 2.76, HBA 7, HBD 0, PSA 77.55, QED 0.55
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ncnc3c2)c(F)c1
InChIKey: YQZRXRDKNNOEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.36, ALogP 2.15, HBA 8, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of human SGK3 in presence of 500 uM ATP
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12
InChIKey: RTERCHJCWXQPSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)cnc12
InChIKey: UUXHNNPPTMJKAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.83, ALogP 3.33, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12
InChIKey: XULSDVPRNXYOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.29, ALogP 3.85, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: JTEZPYCVHLQJEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.85, ALogP 3.92, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: BJRYMGKNXLWDQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.46, ALogP 3.31, HBA 6, HBD 2, PSA 124.42, QED 0.54
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: DGQPIYWVZMLYAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.44, ALogP 3.58, HBA 5, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: LQOIAHRPEWFITJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 testosterone site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 429.89, ALogP 3.79, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 500 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1OC
InChIKey: FMKANKXZEZVIRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.31, ALogP 5.82, HBA 5, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIKey: NPEXIJINZNZJDD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC
InChIKey: FOKOJZIZIFXACK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.42, ALogP 4.93, HBA 6, HBD 1, PSA 80.06, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1OC
InChIKey: AJAJIMATEVMQTD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-CYBMUJFWSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-GFCCVEGCSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: NNMRZPOMVQNXMS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.59, ALogP 3.02, HBA 9, HBD 2, PSA 109.34, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: HAOOVLDCSQZODX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1
InChIKey: ANZDEYYSOIFTCU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.58, ALogP 3.39, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)NC4CCN(C)CC4)c3)ncc2F)s1
InChIKey: AFCWHBYSCXCKFL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.56, ALogP 3.66, HBA 8, HBD 3, PSA 95.07, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
InChIKey: NGIUJEJHSLLBCD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483, ALogP 3.61, HBA 9, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: ROGLCZFAMZYZJO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.56, ALogP 2.95, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: APNXOACTQOYOLQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.57, ALogP 2.87, HBA 9, HBD 2, PSA 127.14, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(C(=O)N4CCOCC4)c3)n2)s1
InChIKey: BVPOKPFALSNQSI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.5, ALogP 3.17, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
InChIKey: YKBWHMMFNLYZNJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.61, ALogP 2.5, HBA 10, HBD 2, PSA 127.14, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2F)s1
InChIKey: JADZIABDRVBRMR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.58, ALogP 3.16, HBA 9, HBD 2, PSA 109.34, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: AFYLTDZJAWPVBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2F)s1
InChIKey: CGBFAYLLULJFBW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.54, ALogP 2.76, HBA 9, HBD 3, PSA 118.13, QED 0.42
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)NCCOC)c3)ncc2C#N)s1
InChIKey: AZPRRIBSKMOFDL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.56, ALogP 2.49, HBA 10, HBD 3, PSA 141.92, QED 0.41
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1
InChIKey: WVRPZYQKQWOMIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.49, ALogP 2.97, HBA 9, HBD 2, PSA 120.66, QED 0.67
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIKey: LRPFDZCHJQTXPT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.5, ALogP 3.13, HBA 8, HBD 2, PSA 83.2, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc(F)c(-c4sc(N)nc4C)n3)c2)CC1
InChIKey: DLENXRXJIRCJJB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 3.04, HBA 8, HBD 2, PSA 100.27, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2F)s1
InChIKey: PJIPYWGIYRUKIG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.53, ALogP 3.58, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1nc(N)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: BQLLLVDIZXOQJD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.43, ALogP 2.02, HBA 8, HBD 3, PSA 136.88, QED 0.63
Compound (SMILES): Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N
InChIKey: GDESQZDNNPOGEO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CNCC(O)CO)c(O)[nH]c(=O)c1C#N
InChIKey: QEJXWZUSQAHDPG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
InChIKey: KMGINBJHOIRXCS-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 207.23, ALogP 0.32, HBA 4, HBD 2, PSA 80.12, QED 0.73
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.0561 nM (pChEMBL 10.25)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YESSHPYBMQKSJS-JRFVFWCSSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 536.68, ALogP 2.83, HBA 9, HBD 5, PSA 154.45, QED 0.21
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHXRYVGFCIUCNP-ABZSKANCSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.7, ALogP 2.91, HBA 9, HBD 5, PSA 154.45, QED 0.26
Compound (SMILES): COC(=O)N1C[C@@H]2CCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: CIZDIEPYKQXGQG-SWQDIRLTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor (445 amino acid residues) expressed in CHO cells by CRE-luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87