lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: ZEMLGPJIQJHESM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 15.1 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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 2055 nM (pChEMBL 5.690000057220459)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 2375.5 nM (pChEMBL 5.619999885559082)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 346.5 nM (pChEMBL 6.460000038146973)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 328.37, ALogP 3.77, HBA 6, HBD 0, PSA 52.31, QED 0.56
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 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 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 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(-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 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 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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
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 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 346.42, ALogP 0.47, HBA 10, HBD 1, PSA 107.87, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1
InChIKey: MDUVMUXJYCGCAP-NTEUORMPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.47, ALogP 4.59, HBA 3, HBD 0, PSA 38.54, QED 0.58
Compound (SMILES): COC(=O)c1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIKey: KSGXWAJLUUMQSF-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 350.44, ALogP 4.2, HBA 3, HBD 0, PSA 38.54, QED 0.61
Compound (SMILES): CCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: WMIVKWDDOFUSGG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.49, ALogP 3.56, HBA 7, HBD 0, PSA 94.31, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: XIJSJMLFNHGZLX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.47, ALogP 3.03, HBA 7, HBD 0, PSA 94.31, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJOLHRKKRPLZDN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.52, ALogP 3.8, HBA 7, HBD 0, PSA 94.31, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: IKBCUTIIQSZOAE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.5, ALogP 3.42, HBA 7, HBD 0, PSA 94.31, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: SNPUCSRKOVBXOF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.49, ALogP 6.2, HBA 2, HBD 2, PSA 40.71, QED 0.45
Compound (SMILES): CCCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: QGMSIJGXYGMNNQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 293.39, ALogP 1.99, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COc1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIKey: LAFAMLOHDKFHDU-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.43, ALogP 4.42, HBA 2, HBD 0, PSA 21.47, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)cc1)=[N+]2C
InChIKey: MUBAJBQWVGFGPA-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.44, ALogP 4.2, HBA 3, HBD 0, PSA 38.54, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1
InChIKey: GYRJMFJIIQWJSF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.42, ALogP 5.68, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1
InChIKey: XECLBYVJWQYBLT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 346.86, ALogP 6.33, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): COc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: XUEXVGQESDMUCX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.44, ALogP 5.69, HBA 2, HBD 2, PSA 37.05, QED 0.49
Compound (SMILES): Cc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: ZSRRDAVCCVHDTL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.44, ALogP 5.99, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SQOQCTLLQYSMCW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.41, ALogP 5.59, HBA 3, HBD 2, PSA 70.96, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: QOAYZHCBPQVSGD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 362.48, ALogP 6.83, HBA 1, HBD 2, PSA 27.82, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(CCCO)cc1
InChIKey: KAOODWWVZHYMNZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 370.5, ALogP 5.6, HBA 2, HBD 3, PSA 48.05, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1Cl
InChIKey: KKYPVDWXGFTXDX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.86, ALogP 6.33, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to SRC2-2 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
InChIKey: NMSSLXZRBIVVTN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.89, ALogP 6.34, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): Cc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
InChIKey: WGMLMTFVAKEION-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 360.89, ALogP 6.64, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): COc1ccccc1NC(c1ccccc1Cl)c1c(C)[nH]c2ccccc12
InChIKey: WYOHPJDZAQURHE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 376.89, ALogP 6.34, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): Clc1ccccc1C(Nc1ccccc1)c1c[nH]c2ccccc12
InChIKey: QACDMNBMSITDOR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 332.83, ALogP 6.02, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLHXAPRRXSENQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.4, ALogP 1.14, HBA 9, HBD 3, PSA 127.2, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: WOZSWFRDVYBRCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.43, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.54
Compound (SMILES): CCCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: AOPPYLPJMVDJIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.48, ALogP 2.27, HBA 9, HBD 2, PSA 118.41, QED 0.51
Compound (SMILES): C=CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: SHEGXBQWTASRIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.47, ALogP 2.04, HBA 9, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): C#CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OLHZYTQXINHKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.45, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.48
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WALOLHHHMAIRRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.57, ALogP 3.44, HBA 9, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OLGKBROKZWGHDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.53, ALogP 3.06, HBA 9, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AJJJMOCUIZAGGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.52, ALogP 3.2, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CYGGZUHZUBBEKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.97, ALogP 3.71, HBA 9, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: NQINUBQIGLPLLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.55, ALogP 3.37, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: CGICUGKVZVFASU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.55, ALogP 3.07, HBA 10, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLJHLZNFHMEDTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 496.54, ALogP 2.93, HBA 10, HBD 2, PSA 142.2, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: FDCSDVKQACDISW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.52, ALogP 2.97, HBA 11, HBD 2, PSA 161.55, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: KSQCZXMYYQTPPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: XPTHBBKLXZTNTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nccs3)CC2)CC1
InChIKey: OCPZAFIMVGSBSN-HUUCEWRRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.51, ALogP 1.77, HBA 6, HBD 1, PSA 89.33, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)sc1C
InChIKey: NQRGNZATXBCCQO-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.56, ALogP 2.39, HBA 6, HBD 1, PSA 89.33, QED 0.82
Compound (SMILES): CCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: LABRGLYROLKYDZ-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.56, ALogP 2.33, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C4CC4)cs3)CC2)CC1
InChIKey: DHJLVNDEWZLWNB-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.57, ALogP 2.65, HBA 6, HBD 1, PSA 89.33, QED 0.78
Compound (SMILES): CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: JRNCUKITPWCDPD-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.62, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1
InChIKey: QVMBVVATXDOAND-ZIAGYGMSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 2.79, HBA 6, HBD 1, PSA 89.33, QED 0.75
Compound (SMILES): Cc1sc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)nc1C(F)(F)F
InChIKey: LQZGVZTWZJQLPS-HUUCEWRRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.53, ALogP 3.1, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)c(Cl)s3)CC2)CC1
InChIKey: DFOVIXAHZKMWSO-CHWSQXEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.95, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1
InChIKey: NEWCBLDMKSRBBC-WOJBJXKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.61, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: OQOOOJVROUBAQY-HZPDHXFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.52, ALogP 1.64, HBA 7, HBD 1, PSA 113.12, QED 0.8