lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)OC)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: UNMJHZVVYMTJHP-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.62, ALogP 6.09, HBA 9, HBD 1, PSA 112.01, QED 0.31
Compound (SMILES): NCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JLQSFLXHRJZVNM-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP -2.51, HBA 10, HBD 5, PSA 174.43, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1
InChIKey: FFDIPAAUHNHALW-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 = 1133 nM (pChEMBL 5.949999809265137)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 = 11910 nM (pChEMBL 4.920000076293945)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.34, ALogP 2.96, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: UEHYTJCPYRCAPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.33, ALogP 2.8, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1ccnc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: YPGNSCCTOPFUPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of PDE5
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
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 CHK1 in human HT29 cells assessed as check point abrogation
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
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 check point abrogation
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
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 check point abrogation
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 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(-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 abrogation of camptothecin induced check point
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 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(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 abrogation of camptothecin induced check point
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 10 nM (pChEMBL 8)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 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)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 abrogation of camptothecin induced check point
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 100 nM (pChEMBL 7)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 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(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 abrogation of camptothecin induced check point
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
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 abrogation of camptothecin induced check point
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 0.47, HBA 10, HBD 1, PSA 107.87, QED 0.73
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 Alexa Fluor 647-labeled SRC2-3 by fluorescence polarization assay in presence of 0.01 mM 2-mercaptoethanol
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLHXAPRRXSENQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-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 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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.61, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-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 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1
InChIKey: PKKSDDOTWDEHSA-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1
InChIKey: VSLVCMQLWKKHKL-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: OXQNLLVUVDAEHC-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of KCNQ4 channel expressed in CHO cells assessed as depolarization-induced thallium influx after 3 mins by patch clamp assay relative to control
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.6, ALogP 4.31, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCOC(=O)CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: HOZPVJIARMMPMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 467.49, ALogP 1.42, HBA 11, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: MBUOUBRNUVNUIN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.48, ALogP 1.59, HBA 9, HBD 3, PSA 147.51, QED 0.43
Compound (SMILES): CC(C)NC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OIAUAPYXGOLUAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 466.51, ALogP 1.97, HBA 9, HBD 3, PSA 147.51, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWWLJTKHEJHDDV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 492.54, ALogP 2.51, HBA 9, HBD 3, PSA 147.51, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: TVCAGFFHIXOSGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 506.57, ALogP 2.9, HBA 9, HBD 3, PSA 147.51, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: ROHJYJZXFAWJMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 520.6, ALogP 3.29, HBA 9, HBD 3, PSA 147.51, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SLCQMPLIXDFFPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 514.55, ALogP 2.77, HBA 9, HBD 3, PSA 147.51, QED 0.33
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: JONIAMPRFRZSLQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.58, ALogP 2.81, HBA 9, HBD 3, PSA 147.51, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OGOXUHKBRMQKAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 542.6, ALogP 3.2, HBA 9, HBD 3, PSA 147.51, QED 0.27
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLCUVXNMVMSRNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.54, ALogP 2.91, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: VZKWWDWVHHXLRU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549, ALogP 3.42, HBA 9, HBD 3, PSA 147.51, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: VTSQQYVKRAXQOP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 528.58, ALogP 3.08, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: KLHSAPDOXFVSLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 544.58, ALogP 2.78, HBA 10, HBD 3, PSA 156.74, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)Nc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: BMHJQSIHJVFMKF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.51, ALogP 2.48, HBA 10, HBD 3, PSA 160.4, QED 0.34
Compound (SMILES): CN1CCN(C(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: USJVZWSGWXMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.56, ALogP 1.22, HBA 10, HBD 2, PSA 141.96, QED 0.42