lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2C[C@@H]1CCN(Cc2nccs2)C1
InChIKey: DQAIWNYIUVKEPK-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 356.46, ALogP 1.66, HBA 9, HBD 1, PSA 98.64, QED 0.74
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: FFDIPAAUHNHALW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.62, ALogP 5.87, HBA 8, HBD 1, PSA 102.78, QED 0.33
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)C(C)C)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: WTRAMLNUHRBZEC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 516.67, ALogP 6.5, HBA 8, HBD 1, PSA 102.78, QED 0.27
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)NC)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: RYXLLTGGHCFCFK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.63, ALogP 5.66, HBA 8, HBD 2, PSA 114.81, QED 0.32
Compound (SMILES): CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: ZEMLGPJIQJHESM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.52, ALogP 4.1, HBA 8, HBD 2, PSA 114.81, QED 0.47
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): COc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: NSNKKSURBOMEKE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.51, ALogP 4.31, HBA 8, HBD 1, PSA 102.78, QED 0.5
Compound (SMILES): COC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: MTHYJGOTWRWQBV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.51, ALogP 4.53, HBA 9, HBD 1, PSA 112.01, QED 0.47
Compound (SMILES): CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: VCVUTSJXFBAJEE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.36, ALogP 4.79, HBA 8, HBD 2, PSA 114.81, QED 0.42
Compound (SMILES): COc1cc(Cl)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: XACSASLXEAYEEO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.35, ALogP 5, HBA 8, HBD 1, PSA 102.78, QED 0.44
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: CIKOPVDFPXGTDP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 343.75, ALogP 3.45, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RPLZXBUKXSYWDQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.2, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4C)n3c2n1
InChIKey: OSQYQSYCOOIVGE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.33, ALogP 3.1, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: XLZOIIVTFPXQAK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 305.34, ALogP 2.96, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: UNKPGLPMRWHIHZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.39, ALogP 2.73, HBA 8, HBD 0, PSA 78.09, QED 0.56
Compound (SMILES): COc1cncc(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIKey: OFLQGOAFVYORIF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 322.33, ALogP 2.06, HBA 8, HBD 0, PSA 87.32, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cncc(C)c4)n3c2n1
InChIKey: IARWHEJRGFEBLP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: WLARZYDGOHEBCG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: UEHYTJCPYRCAPM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 325.76, ALogP 3.31, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccc(Cl)cc4Cl)n3c2n1
InChIKey: AGPUZKAVMNQKCV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.2, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIKey: HLUWBLAYMFWHOF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 339.33, ALogP 2.8, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): CCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIKey: CMRKQOBLHMEDQF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.36, ALogP 3.19, HBA 7, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(OC(C)C)ccc4F)n3c2n1
InChIKey: RKUIPXGCZJXODZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.38, ALogP 3.58, HBA 7, HBD 0, PSA 74.43, QED 0.55
Compound (SMILES): COc1ccnc2c1nnc1c(C)nc(-c3cnccc3C)n12
InChIKey: GGSVBOOFTSYTET-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccnc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: YPGNSCCTOPFUPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccnc2c1nnc1c(C)nc(-c3cccnc3C)n12
InChIKey: BEQMIMLEDMHHBZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 306.33, ALogP 2.36, HBA 7, HBD 0, PSA 78.09, QED 0.57
Compound (SMILES): COc1cccc2c1nnc1c(C)nc(-c3ccccc3C)n12
InChIKey: ULKIELHDMWBCFZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 304.35, ALogP 3.57, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): COc1cccc2c1nnc1c(C)nc(-c3ccccc3Cl)n12
InChIKey: DWSJBSVHCVJEDX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 324.77, ALogP 3.91, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
InChIKey: ZXGQTWGCVTUQHJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 354.8, ALogP 3.92, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4C)n3c2c1
InChIKey: MIATWQLLYKUWRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 334.38, ALogP 3.58, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4C(F)(F)F)n3c2c1
InChIKey: ZYOUAODGFIHHBS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 388.35, ALogP 4.29, HBA 6, HBD 0, PSA 61.54, QED 0.52
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: BWVJYTGTOWKCOX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: MSAZJEUMUSIUHQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(OC)c2nnc3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: CYGLUSHREFGBMF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 335.37, ALogP 2.97, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccccc3C)n12
InChIKey: WTHIWWQIRPIFLQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 389.46, ALogP 3.41, HBA 7, HBD 0, PSA 64.78, QED 0.54
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccccc3Cl)n12
InChIKey: WDRWBLDUZZTZRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 409.88, ALogP 3.75, HBA 7, HBD 0, PSA 64.78, QED 0.51
Compound (SMILES): COc1cc(N2CCOCC2)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: LZYLOUZRUVTOJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.45, ALogP 2.8, HBA 8, HBD 0, PSA 77.67, QED 0.53
Compound (SMILES): COc1ccccc1-c1nc(C)c2nnc3c(OC)cc(F)cc3n12
InChIKey: IZIINKYFYLUKNA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 338.34, ALogP 3.41, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(C)c3nnc4c(OC)cc(F)cc4n23)c1
InChIKey: RBFULESUYNTOPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.34, ALogP 3.41, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12
InChIKey: NZCMIAMNCOZWCF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 340.33, ALogP 3.85, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3cnccc3C)n12
InChIKey: MHWWRAZFBYGMHS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 323.33, ALogP 3.1, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: PAYPSDXOGYZAOZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.33, ALogP 3.1, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3cccnc3C)n12
InChIKey: FTMXEXSKRFVRFH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 323.33, ALogP 3.1, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3c(C)nn(C)c3C)n12
InChIKey: PLJWJNVQCZKNFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 340.36, ALogP 2.75, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3sccc3C)n12
InChIKey: YWQRGPGREXLLMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 328.37, ALogP 3.77, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1cc(F)cc2c1nnc1c(C)nc(-c3sc(C)nc3C)n12
InChIKey: ACLWOEFJIDIFCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 343.39, ALogP 3.47, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: NNRBBYSQRDRSCZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 373.34, ALogP 3.98, HBA 6, HBD 0, PSA 65.2, QED 0.53
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cnccc3C)n12
InChIKey: BJZXDRJWGJFCMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 373.34, ALogP 3.98, HBA 6, HBD 0, PSA 65.2, QED 0.53
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12
InChIKey: SUMRAEKZGBJUHZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 390.34, ALogP 4.73, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): COc1cc(OC(F)F)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: QBLWGJRSTWQUGT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.35, ALogP 3.57, HBA 7, HBD 0, PSA 74.43, QED 0.55
Compound (SMILES): COc1cc(F)c2nnc3c(C)nc(-c4ccccc4OC)n3c2c1
InChIKey: JAIVOWLSMOAQEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 338.34, ALogP 3.41, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): COc1cc(F)c2nnc3c(C)nc(-c4sccc4C)n3c2c1
InChIKey: BLODSLLFPYATAO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 328.37, ALogP 3.77, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2ccc(Cl)s2)n1
InChIKey: WEOVOGXAQHVQGN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51
Measurement: Kd = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 351.8, ALogP 1.27, HBA 8, HBD 1, PSA 120.02, QED 0.46
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2ccccc2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: MEXKTLOHMIVINF-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.44, ALogP 2.39, HBA 4, HBD 4, PSA 96.25, QED 0.69
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2ccccc2F)cc1C(=O)N[C@H]1CCCNC1
InChIKey: NBVPOQWINRCWPU-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2ccccc2F)sc1C(=O)N[C@H]1CCCNC1
InChIKey: YPGVYPWOBNYNPP-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin induced check point
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: JCPGZJBDPGWXBP-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: VDRQASVQPWAVFV-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: ISHSAOQQQQSTSR-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: FWFZIJOPOAFSEQ-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: NIOFUMBFHRRUHL-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.89, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: XMHDPTOAXZGXSD-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2cc(F)cc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: MGCYDCNPHAUZIR-YDALLXLXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2cccc(F)c2F)cc1C(=O)N[C@H]1CCCNC1
InChIKey: LHMFMDUQLPQOHM-FVGYRXGTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2cccc(F)c2F)sc1C(=O)N[C@H]1CCCNC1
InChIKey: CNVFBYRDIGKVDD-FVGYRXGTSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2ccc(F)cc2F)cc1C(=O)N[C@H]1CCCNC1
InChIKey: IEAZEBBQYPXDKY-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2ccc(F)cc2F)sc1C(=O)N[C@H]1CCCNC1
InChIKey: ZNFAHBOXDSESRQ-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.42, ALogP 2.67, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): Cl.NC(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: CQWVSDWOXGHELC-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.33, ALogP 3.69, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): Cl.NC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: TUCIHRGXSYMSRR-PPHPATTJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.33, ALogP 3.69, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: RAYWUSUBQLWWBW-ZOWNYOTGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): Cl.N#Cc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1
InChIKey: WXWFZPHAZZLZQZ-ZOWNYOTGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): Cl.N#Cc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: IXNURHWIBZLSNB-ZOWNYOTGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): Cl.N#Cc1cccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)c1
InChIKey: FBDLGYOOUNCHLE-ZOWNYOTGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)n[nH]1
InChIKey: DVMPSAOLVIMIJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.46, ALogP 3.8, HBA 6, HBD 2, PSA 87.97, QED 0.36
Compound (SMILES): CCOC(=O)c1nc[nH]c1/N=N/c1c(O)ccc2ccccc12
InChIKey: QFGQXFPLOJFEDK-FMQUCBEESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.31, ALogP 3.86, HBA 6, HBD 2, PSA 99.93, QED 0.56
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: COZCUYOGTFSJBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 2.98, HBA 6, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: BYOZAJBNWIUZAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.37, ALogP 3.77, HBA 4, HBD 4, PSA 104.03, QED 0.34
Compound (SMILES): Cc1cccc2sc(NC(=O)CNS(=O)(=O)c3cccs3)nc12
InChIKey: WEBVJYSWMVKMFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.48, ALogP 2.58, HBA 6, HBD 2, PSA 88.16, QED 0.73
Compound (SMILES): N/C(=N\C(=O)CN1C(=O)C2CCCCC2C1=O)Nc1nc2ccccc2s1
InChIKey: MIWQXYRPJRSUKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.45, ALogP 1.72, HBA 5, HBD 2, PSA 117.75, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIKey: GFHJMIXKKXPQAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.53, ALogP 3.44, HBA 8, HBD 3, PSA 134.04, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c3nc(SCC(=O)Nc4ncc(C)s4)nnc3c2c1
InChIKey: SQCJGLDOAFXMRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.46, ALogP 3.31, HBA 7, HBD 2, PSA 96.45, QED 0.54
Compound (SMILES): Cc1[nH]c2nc3ccccc3n2c(=O)c1CCOC(=O)C1CCCCC1
InChIKey: MBWBRIRTRMJYEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.42, ALogP 3.15, HBA 5, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(=O)[nH]c4c(-c5ccccc5)nnn4c3c2)CC1
InChIKey: MUBJZGRZWFNKAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.44, ALogP 3.11, HBA 5, HBD 1, PSA 83.36, QED 0.57
Compound (SMILES): COCC1=CC(O)N=C(Nc2nc(C)c3ccccc3n2)N1
InChIKey: NBELHAROBPZBEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.33, ALogP 1.16, HBA 7, HBD 3, PSA 91.66, QED 0.79
Compound (SMILES): N#C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: BKAMCZKWTOQLTO-KGENOOAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.37, ALogP 1.55, HBA 6, HBD 3, PSA 137.02, QED 0.49
Compound (SMILES): Cc1ccnc(N2CCCC(Cn3nnc4c(N)nc(C5CC5)nc43)C2)n1
InChIKey: BVPVUJZHLZKGNW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.45, ALogP 1.7, HBA 9, HBD 1, PSA 111.53, QED 0.74
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2CC1CCCN(Cc2ccccc2)C1
InChIKey: CDUYOUZHJFOBBX-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.47, ALogP 2.59, HBA 7, HBD 1, PSA 85.75, QED 0.75
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2CC1CN(Cc2ccccc2)CCO1
InChIKey: XBEROKDSRKZRKO-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.44, ALogP 1.58, HBA 8, HBD 1, PSA 94.98, QED 0.73
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CN(Cc2ccccn2)CCO1
InChIKey: HVYALEXLNWKGCT-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.36, ALogP 1.12, HBA 9, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2C[C@H]1CN(Cc2nccs2)CCO1
InChIKey: SMDPEIURVQYVLR-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.46, ALogP 1.04, HBA 10, HBD 1, PSA 107.87, QED 0.71
Compound (SMILES): Nc1nc(C2CC2)nc2c1nnn2C[C@H]1CN(Cc2ncccn2)CCO1
InChIKey: HPCORJNAWMFGNF-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.42, ALogP 0.37, HBA 10, HBD 1, PSA 120.76, QED 0.68
Compound (SMILES): Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1
InChIKey: QGTJGTFOISKMAD-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.42, ALogP 0.47, HBA 10, HBD 1, PSA 107.87, QED 0.73
Compound (SMILES): CCc1csc(CN2CCO[C@@H](Cn3nnc4c(N)nc(C)nc43)C2)n1
InChIKey: SHQUPZHSVZUIHV-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 374.47, ALogP 1.03, HBA 10, HBD 1, PSA 107.87, QED 0.71
Compound (SMILES): Cc1nc(N)c2nnn(C[C@H]3CN(Cc4cc(F)cc(F)c4)CCO3)c2n1
InChIKey: MZLRUPUOLSDYGB-CQSZACIVSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.38, ALogP 1.29, HBA 8, HBD 1, PSA 94.98, QED 0.73
Compound (SMILES): FC(F)(F)c1nc(NCC2CCCO2)c2nnn(CC3CCCCO3)c2n1
InChIKey: DLBMSEXWUVTVDA-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.38, ALogP 2.4, HBA 8, HBD 1, PSA 86.98, QED 0.84
Compound (SMILES): FC(F)(F)c1nc(NCc2cccnc2)c2nnn(CC3CCCCO3)c2n1
InChIKey: PRBLJPUUBHCXHM-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 393.37, ALogP 2.82, HBA 8, HBD 1, PSA 90.64, QED 0.71
Compound (SMILES): Cc1nc(N(C)C)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: MZCKJSITRBWLLX-SECBINFHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.32, ALogP 0.77, HBA 7, HBD 0, PSA 68.96, QED 0.81
Compound (SMILES): CC(C)CCNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: NDSHMXYMLHTZAV-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 2.88, HBA 7, HBD 1, PSA 77.75, QED 0.86
Compound (SMILES): CCc1ccc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)nc1
InChIKey: VJGFKZYGVUNLSX-CYBMUJFWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.99, HBA 8, HBD 1, PSA 90.64, QED 0.67
Compound (SMILES): FC(F)(F)c1nc(NCCn2cccn2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: TXNZHXFSKPFILI-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.35, ALogP 1.73, HBA 9, HBD 1, PSA 95.57, QED 0.69
Compound (SMILES): FC(F)(F)c1nc(NC2CCSCC2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: KYSMIGHTTWEFRF-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 2.73, HBA 8, HBD 1, PSA 77.75, QED 0.86
Compound (SMILES): FC(F)(F)c1nc(NC2CCCCC2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: NCRYGDAWZMJPSJ-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 3.16, HBA 7, HBD 1, PSA 77.75, QED 0.89
Compound (SMILES): FC(F)(F)c1nc(NCCOc2ccccc2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: QYQKIPNURWHIAS-CYBMUJFWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 2.91, HBA 8, HBD 1, PSA 86.98, QED 0.6
Compound (SMILES): Cc1cnc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)cn1
InChIKey: KIIJQINWUNGPKL-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.36, ALogP 2.13, HBA 9, HBD 1, PSA 103.53, QED 0.7
Compound (SMILES): CN(C)CCNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: ZREFLSZDTFZOSF-SECBINFHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 1.39, HBA 8, HBD 1, PSA 80.99, QED 0.83
Compound (SMILES): FC(F)(F)c1nc(NCCc2ccco2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: GVAZJBFFMRVEGC-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 382.35, ALogP 2.67, HBA 8, HBD 1, PSA 90.89, QED 0.7
Compound (SMILES): Cc1ccc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)o1
InChIKey: PFFZGRHHPIYVFU-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 382.35, ALogP 2.93, HBA 8, HBD 1, PSA 90.89, QED 0.73
Compound (SMILES): Cc1ccc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)cc1
InChIKey: NZFKRHRJHVENPR-CYBMUJFWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 3.34, HBA 7, HBD 1, PSA 77.75, QED 0.72
Compound (SMILES): Fc1cccc(CCNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)c1
InChIKey: WAFUNKJJTSBNKE-CYBMUJFWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 3.21, HBA 7, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): COCC(C)Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: OOQIPCWNFICBMV-YGPZHTELSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 1.87, HBA 8, HBD 1, PSA 86.98, QED 0.84
Compound (SMILES): FC(F)(F)c1nc(NCc2ccncc2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: LABOALGSJPNXKO-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.35, ALogP 2.43, HBA 8, HBD 1, PSA 90.64, QED 0.73
Compound (SMILES): FC(F)(F)c1nc(NC2Cc3ccccc3C2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: LEEHMRJOCVIFPY-CQSZACIVSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 3, HBA 7, HBD 1, PSA 77.75, QED 0.72
Compound (SMILES): FC(F)(F)c1nc(NCCc2ccncc2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: FMYDIXFGHGXAPR-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 2.47, HBA 8, HBD 1, PSA 90.64, QED 0.69
Compound (SMILES): COc1ccc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)cc1
InChIKey: XBNXQOBGOPVJPV-CYBMUJFWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 3.04, HBA 8, HBD 1, PSA 86.98, QED 0.67
Compound (SMILES): FC(F)(F)c1nc(NC2CCCCCC2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: RVMLWTWAXLWDHR-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 3.55, HBA 7, HBD 1, PSA 77.75, QED 0.81