lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIKey: YGSLRVBZRCPLON-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.46, ALogP 2.95, HBA 8, HBD 3, PSA 97.76, QED 0.47
Compound (SMILES): COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
InChIKey: LPPOPDXSXFKKOA-IEBWSBKVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.54, ALogP 2.95, HBA 9, HBD 4, PSA 117.99, QED 0.34
Compound (SMILES): COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC
InChIKey: AUBFUJKOXVNDOA-MEDUHNTESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.44, ALogP 2.15, HBA 8, HBD 4, PSA 108.76, QED 0.49
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(-c3cn[nH]c3)ccc2O)nc2ccccc12
InChIKey: PFGYFVZBXUQRIS-UYAOXDASSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.51, ALogP 3.16, HBA 7, HBD 5, PSA 118.98, QED 0.33
Compound (SMILES): CC(C)(O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(-c3cc[nH]n3)ccc2O)nc2ccccc12
InChIKey: SILRSPQRNMXQEN-YLJYHZDGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.51, ALogP 3.16, HBA 7, HBD 5, PSA 118.98, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1
InChIKey: OBVUHQNXGGYHDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.39, ALogP 4.39, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1
InChIKey: KTKKLKGAWBLYHA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 4.78, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1
InChIKey: HJZUQXKODRRLHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.45, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIKey: KKQVPFPECHQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.55, ALogP 5.6, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: JFRNXVVABUJBFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: MWYONDNCIIPSFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: DFZKDQPFJSYACC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 377.36, ALogP 3.23, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: WXEQUAWEYJXPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: BKKBDRPRVLLRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.41, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.69
Compound (SMILES): CCC(=O)Nc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1
InChIKey: GYFHZTLFNMVEDV-WXUKJITCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.44, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: SSYDBFAJANQMNV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.31, ALogP 2.46, HBA 6, HBD 3, PSA 118.81, QED 0.62
Compound (SMILES): CSc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: VBZDHFPTDHITOO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.38, ALogP 3.18, HBA 6, HBD 3, PSA 109.58, QED 0.48
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1
InChIKey: YGLHYOFVJMEHOT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.21, ALogP 1.89, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): CC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: DZIHZGSPDNFJBW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.32, ALogP 2.38, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCC2)s1
InChIKey: CFUKADGETNMIPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 300.28, ALogP 2.06, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCC2)s1
InChIKey: IKTJCNUIUOCSHK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.3, ALogP 2.45, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCCC2)s1
InChIKey: NXOHBQGTWFSVPD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.33, ALogP 2.84, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CC2)s1
InChIKey: POWXBKKGFQURRD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.28, ALogP 1.74, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCC2)s1
InChIKey: SIRUPMFDLIMCFT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.33, ALogP 2.52, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1
InChIKey: BZIYPQAPQOJXAO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.36, ALogP 2.91, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2ccccc2)s1
InChIKey: FLULGQBVCYKMNP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.31, ALogP 2.38, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CN2CCOCC2)s1
InChIKey: HXFVXQADKACGDT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 345.32, ALogP 0.62, HBA 7, HBD 3, PSA 122.05, QED 0.69
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cl)s1
InChIKey: KGFJOUYWYNJEAB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 280.63, ALogP 1.44, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Br)s1
InChIKey: VGCLILRCLNTVEX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.08, ALogP 1.55, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(I)s1
InChIKey: RRVTXUIUJSZATJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.08, ALogP 1.39, HBA 5, HBD 3, PSA 109.58, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(N2CCOCC2)s1
InChIKey: DXTSCJAOOQJSMP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.29, ALogP 0.62, HBA 7, HBD 3, PSA 122.05, QED 0.7
Compound (SMILES): CCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: WATZUHWUBCGPLK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.31, ALogP 1.9, HBA 6, HBD 3, PSA 109.58, QED 0.58
Compound (SMILES): CC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: PHDBXOWKACHZFP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.33, ALogP 2.29, HBA 6, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: AOFFCAAOLFSIKX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.36, ALogP 2.68, HBA 6, HBD 3, PSA 109.58, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)s1
InChIKey: QBSAAIPRTVAUJX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.35, ALogP 2.94, HBA 6, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): CN(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: IBVHORRLRRTDTI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.26, ALogP 0.49, HBA 6, HBD 3, PSA 129.89, QED 0.7
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C(=O)OCc2ccccc2)s1
InChIKey: SSEXBHDKTBGKPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.32, ALogP 2.15, HBA 7, HBD 3, PSA 135.88, QED 0.45
Compound (SMILES): CCC[S+]([O-])c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XZFAELBKNUAGPQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.33, ALogP 1.31, HBA 6, HBD 3, PSA 132.64, QED 0.55
Compound (SMILES): COc1ccccc1-c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: VTKAIXYQYKVFTF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.31, ALogP 2.46, HBA 6, HBD 3, PSA 118.81, QED 0.62
Compound (SMILES): COc1cccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)c1
InChIKey: NNINGARDLYXIQC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.31, ALogP 2.46, HBA 6, HBD 3, PSA 118.81, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: FXIVTBCZZKPVNI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.39, ALogP 3.75, HBA 5, HBD 3, PSA 109.58, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: ATWWSFMWLREEAU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.32, ALogP 2.24, HBA 7, HBD 3, PSA 135.88, QED 0.46
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(F)cc2)s1
InChIKey: GDKAYGMNZAKBDJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.27, ALogP 2.59, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(Cl)cc2)s1
InChIKey: TYAIKUHIJCTLKE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.73, ALogP 3.11, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: KDKMSGVVVBTEHY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 364.32, ALogP 2.66, HBA 6, HBD 3, PSA 126.65, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
InChIKey: MNMGCHSOTUIXEX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.37, ALogP 1.86, HBA 7, HBD 3, PSA 143.72, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(-c3ccccc3)cc2)s1
InChIKey: WHPWNUJJJORZSM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.38, ALogP 4.12, HBA 5, HBD 3, PSA 109.58, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc3ccccc3c2)s1
InChIKey: NEWRPBLPJFLNQF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.34, ALogP 3.61, HBA 5, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccco2)s1
InChIKey: QOGYJLKVYJQGDK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.24, ALogP 2.05, HBA 6, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2cccs2)s1
InChIKey: BINNOYSQOCDCLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 328.31, ALogP 2.52, HBA 6, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): CCCc1sc(N)nc1-c1ccc(P(=O)(O)O)s1
InChIKey: RPKTZPHRMLUFTG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.33, ALogP 2.21, HBA 5, HBD 3, PSA 96.44, QED 0.75
Compound (SMILES): Nc1nc(-n2ccc(P(=O)(O)O)c2)c(-c2ccccc2)s1
InChIKey: BYGNYOZGFZIPPR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 1.99, HBA 5, HBD 3, PSA 101.37, QED 0.64
Compound (SMILES): Cc1oc(-c2nc(N)sc2-c2ccccc2)nc1P(=O)(O)O
InChIKey: ZQHXELVSAIOSNM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.3, ALogP 2.16, HBA 6, HBD 3, PSA 122.47, QED 0.63
Compound (SMILES): CCCc1sc(N)nc1C(=O)OCP(=O)(O)O
InChIKey: FGLDBWWMRTZAPM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.24, ALogP 0.97, HBA 6, HBD 3, PSA 122.74, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCP(=O)(O)O)c(-c2cccs2)s1
InChIKey: BTSBNUDEJIJZRQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 319.3, ALogP 1.32, HBA 6, HBD 4, PSA 125.54, QED 0.63
Compound (SMILES): Nc1nc(-c2cccc(P(=O)(O)O)n2)cs1
InChIKey: RUCNCYDLRYMXHK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.21, ALogP 0.59, HBA 5, HBD 3, PSA 109.33, QED 0.68
Compound (SMILES): Nc1nc(-c2cccc(P(=O)(O)O)c2)cs1
InChIKey: YSKVDUFHDPDGIV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 256.22, ALogP 1.2, HBA 4, HBD 3, PSA 96.44, QED 0.7
Compound (SMILES): CCCc1sc(N)nc1-c1cccc(P(=O)(O)O)c1
InChIKey: WBKHXSIHINCADN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.3, ALogP 2.15, HBA 4, HBD 3, PSA 96.44, QED 0.75
Compound (SMILES): CCCc1sc(N)nc1-c1cc(P(=O)(O)O)ccc1C
InChIKey: YDBKXLQVYYYQNQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 312.33, ALogP 2.46, HBA 4, HBD 3, PSA 96.44, QED 0.75
Compound (SMILES): COc1ccc(P(=O)(O)O)cc1-c1nc(N)sc1C(C)C
InChIKey: AFDPQACGMIKGBT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.33, ALogP 2.33, HBA 5, HBD 3, PSA 105.67, QED 0.74
Compound (SMILES): Nc1nc(-c2cc(P(=O)(O)O)ccc2F)c(-c2ccccc2)s1
InChIKey: FDGYIVFICFSHNX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.31, ALogP 3, HBA 4, HBD 3, PSA 96.44, QED 0.63
Compound (SMILES): Nc1cc(O)c2ccccc2n1
InChIKey: LWGUCIXHBVVATR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.61
Compound (SMILES): Clc1cccc(-n2ccnc2)c1
InChIKey: LEKTXVRARNYCNV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 178.62, ALogP 2.53, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Nc1nnc(-c2cnccc2N)s1
InChIKey: MNHIQWZHQXNGMA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.24, ALogP 0.76, HBA 6, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): Nc1nnc(-c2ccc3[nH]nnc3c2)s1
InChIKey: QEDRDOHUKCLXOP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 218.25, ALogP 1.06, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): Nc1nnc(-c2cc(=O)c3ccccc3o2)s1
InChIKey: VQBHCVQAYVFJSU-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.26, ALogP 1.89, HBA 6, HBD 1, PSA 82.01, QED 0.71
Compound (SMILES): Nc1nnc(CCC(=O)c2cccs2)s1
InChIKey: ODSWRTIXISBLTP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.32, ALogP 2, HBA 6, HBD 1, PSA 68.87, QED 0.83
Compound (SMILES): Nc1nnc(CCC(=O)c2ccc(Cl)cc2)s1
InChIKey: WXAHVDHENCJMOQ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 267.74, ALogP 2.59, HBA 5, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: UALHALHFFQFXIQ-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): COc1ncc(C2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-CMDGGOBGSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofolate reductase F98Y mutant
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N(C)C)nc2)c1OC
InChIKey: MMLDINXSLFMQNR-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofolate reductase F98Y mutant
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 565.64, ALogP 3.08, HBA 11, HBD 2, PSA 157.97, QED 0.3
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N3CCOCC3)nc2)c1OC
InChIKey: YTQNXENPQFRJGI-BQYQJAHWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofolate reductase F98Y mutant
Measurement: IC50 = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 607.68, ALogP 2.85, HBA 12, HBD 2, PSA 167.2, QED 0.28
Compound (SMILES): CCC(=O)Nc1nc(-c2ccco2)cc(-c2ccco2)n1
InChIKey: GCHDEEGJHCCAEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1nc(-c2cccs2)cc(-c2cccs2)n1
InChIKey: VXWWIISWNYQGQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: ZWLARIFBBGEWOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: NZYDYXKPYLFEMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)n1
InChIKey: NVFHKLKRRTZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 317.39, ALogP 4.39, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)n1
InChIKey: MVIHDQSVKBDTMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 331.42, ALogP 4.78, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)n1
InChIKey: HOMPRGAGZMZHBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.45, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: LIYRHDKTASJBMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.33, ALogP 5.81, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: VJDUMBCYXZCSRT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: BJUGBOOQTXGLKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.42, ALogP 4.18, HBA 5, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: CLNHSQOYJSDMAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.44, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): CSc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(SC)cc3)n2)cc1
InChIKey: IHOJPHVYVFXUNM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.53, ALogP 5.21, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(SC)cc2)nc(-c2ccc(SC)cc2)n1
InChIKey: GZRYRQKAYGSAGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.55, ALogP 5.6, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)nc(-c2ccc(C(C)=O)cc2)n1
InChIKey: ISEPHMSPZZXFDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.41, ALogP 4.17, HBA 5, HBD 1, PSA 89.02, QED 0.68
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)nc(-c2ccc(C(C)=O)cc2)n1
InChIKey: ZJHQIRJETMZORC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.44, ALogP 4.56, HBA 5, HBD 1, PSA 89.02, QED 0.63
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)nc(-c2ccc(C(C)=O)cc2)n1
InChIKey: GRAJOSVPDYNMCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.47, ALogP 4.95, HBA 5, HBD 1, PSA 89.02, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: SPDULAIJUXWFCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 325.32, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: UJOGRXYWXUVXCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: LEWRACVGHSPIPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1
InChIKey: QMTMQDHWDFOLDR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.23, ALogP 5.08, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1
InChIKey: DLONAQOWIBAYSN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.25, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1
InChIKey: SQCNPYBMZDCOJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 386.28, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: FPVZCBFCYKMVAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 325.32, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: QVOWOYIUKZYYOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2F)nc(-c2ccccc2F)n1
InChIKey: WNTWPGAWKVOARH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 353.37, ALogP 4.83, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)nc(-c2ccccc2OC)n1
InChIKey: MCWAJYWDGZNNBR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2OC)nc(-c2ccccc2OC)n1
InChIKey: UUJPISPMPGKRCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.42, ALogP 4.18, HBA 5, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2OC)nc(-c2ccccc2OC)n1
InChIKey: KOLMGJNPBKWHGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.44, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: WBHMFKCPRRMZCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 409.44, ALogP 3.8, HBA 7, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1
InChIKey: AWFKQDMLXJOWBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 423.47, ALogP 4.19, HBA 7, HBD 1, PSA 91.8, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1
InChIKey: NNQOQJFJHNZXRX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.5, ALogP 4.58, HBA 7, HBD 1, PSA 91.8, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: LAJMEKHFSVFIQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 377.36, ALogP 3.23, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: FPGLLUINTXSLFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: XHRJZEOBDDVMLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 405.41, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)n1
InChIKey: PBKXIBUTBVEKFE-QUMQEAAQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 341.41, ALogP 4.78, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCC(=O)Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)n1
InChIKey: MEVNUZRYNDETJH-WXUKJITCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.44, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: NZYYJYYUIUOBHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: HAAWWFVQBALACQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: YOGREESMVPNNCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: UTZXDCZJCNAOLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 301.4, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: HPHNCACRSQYJMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1
InChIKey: AYGCCWAQUFAHBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: GZBCDFOZDQIUBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: JWCIVMRVTPGJHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: DEZKWNXSFMAETO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: QGULJVNBUHGCQB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.4, ALogP 3.89, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: UHXRXYHGDPUNGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: ORQJMCNIEBEXQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.45, ALogP 4.67, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: BHTUAHMYJHTQGM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 377.44, ALogP 4.42, HBA 5, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: LAXAOSDHMUKOSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.5, ALogP 5.2, HBA 5, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: YRHPVYARYREQGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.51, ALogP 5.35, HBA 5, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: GSNZEQQYYDAQAR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.5, ALogP 4.44, HBA 7, HBD 1, PSA 91.8, QED 0.56