lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(Br)cc1
InChIKey: AHBFRDFGJZRTEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.35, ALogP 3.4, HBA 6, HBD 2, PSA 98.12, QED 0.44
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: KXNPPUPYHKPSNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.58, ALogP 3.16, HBA 8, HBD 0, PSA 70.39, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCCCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: WZWWBVCSJDIKCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.63, ALogP 3.94, HBA 8, HBD 0, PSA 70.39, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OCC)cc4)cc3)cc2n(CCC)c1=O
InChIKey: YDOCNTGWZZZOMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.62, ALogP 4.1, HBA 8, HBD 2, PSA 124.42, QED 0.26
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O
InChIKey: AZGRESCKAVVMKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: OTTHALQEWXGENA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.42, ALogP 2.39, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BIRBAVBRZJXUON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.49, ALogP 2.51, HBA 9, HBD 1, PSA 116.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccc(F)c4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: UJRZLBZSMLTOBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 512.97, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C=O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: VXGGLXCOAJWAPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.54, ALogP 3.81, HBA 7, HBD 2, PSA 115.19, QED 0.33
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(CC)c1=O
InChIKey: BDLFZJSJPYPKOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.48, ALogP 3.22, HBA 6, HBD 2, PSA 98.12, QED 0.47
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc21
InChIKey: GAWYCBYRYBDZFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.47, ALogP 3.26, HBA 6, HBD 2, PSA 98.12, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(Br)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XBCMRZOAQOXJGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.4, ALogP 3.13, HBA 9, HBD 1, PSA 116.8, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: HTBNCDBEUPANGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.56, ALogP 3.67, HBA 6, HBD 2, PSA 98.12, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)cc3)cc2n(C)c1=O
InChIKey: FRXLNACWYMPJGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.54, ALogP 3.3, HBA 8, HBD 2, PSA 124.42, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: HFUXLUMUEISPCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 509.01, ALogP 4.96, HBA 6, HBD 2, PSA 98.12, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: IJWAXAZVNVPWBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 492.55, ALogP 4.52, HBA 6, HBD 2, PSA 98.12, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ZYSDLLXOCRDCHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.52, ALogP 4.13, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)cc2n(CCC)c1=O
InChIKey: CATPTKAYOJQNBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.64, ALogP 5.29, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: FDOSHTFSNUWZRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 513.35, ALogP 3.02, HBA 7, HBD 2, PSA 107.35, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4O)cc3)cc2n(CCC)c1=O
InChIKey: UPKPXBLLHMEEHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 476.53, ALogP 3.7, HBA 7, HBD 3, PSA 118.35, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: XKJVLEUGGMTMES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.48, ALogP 3.12, HBA 6, HBD 2, PSA 98.12, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCSc3nccc(O)n3)CC2)cc(C(F)(F)F)n1
InChIKey: KXVAICSRMHXLJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.54, ALogP 3.59, HBA 8, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc([N+](C)(C)C)cc4)cc3)cc2n(CCC)c1=O
InChIKey: OLFCLNQNUIIWPM-UHFFFAOYSA-O
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 518.64, ALogP 4.19, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(C)c1=O
InChIKey: CBNXOSCGWXMGTB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 429.44, ALogP 2.12, HBA 7, HBD 2, PSA 121.91, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: NCVDREIDZXUDFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.47, ALogP 3.26, HBA 6, HBD 2, PSA 98.12, QED 0.45
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(CC)c1=O
InChIKey: AJVYKTWTYTZZBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 2, PSA 121.91, QED 0.44
Compound (SMILES): Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O
InChIKey: LRAYIUHUAWSEDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 468.52, ALogP 2.55, HBA 7, HBD 1, PSA 87.12, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4F)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: YQXDRLYPDKTPAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 512.97, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(CC)C(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: MLOKMUUSEUIIGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.58, ALogP 4.91, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: JDLAMKGHPDKFSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 488.59, ALogP 4.77, HBA 6, HBD 2, PSA 98.12, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: HUSMKCOFKJZSFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.58, ALogP 4.91, HBA 6, HBD 2, PSA 98.12, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)cc2n(CCC)c1=O
InChIKey: PXXVUVOYJKDUKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.43, ALogP 4.6, HBA 6, HBD 2, PSA 98.12, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: MZJKREKPOJROSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 529.42, ALogP 5.3, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: GFOSJTAXXOQMHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.53, ALogP 2.68, HBA 9, HBD 1, PSA 116.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: JJIOOGLZSLOLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 474.56, ALogP 4.38, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)Nc4ccc(OC)cc4)cc3)cc2n(CCC)c1=O
InChIKey: SYWJSKUGSUEULE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.59, ALogP 4.39, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: KJNHVJLVNQWDOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 573.88, ALogP 5.41, HBA 6, HBD 2, PSA 98.12, QED 0.28
Compound (SMILES): COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
InChIKey: SQPXFKAIIGBCGI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 462.51, ALogP 2.75, HBA 7, HBD 2, PSA 107.35, QED 0.37
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
InChIKey: PGTXFPCYELLJBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 432.48, ALogP 3.12, HBA 6, HBD 2, PSA 98.12, QED 0.47
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: LKJSFFJBVQESFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.53, ALogP 4, HBA 6, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(CC)C(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: YTQVYBWYASCOSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 488.59, ALogP 4.77, HBA 6, HBD 2, PSA 98.12, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)c(Br)c2n(CCC)c1=O
InChIKey: WDMPGMACHIQWFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.43, ALogP 4.76, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: GDABKDVNVSXWPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.56, ALogP 3.09, HBA 7, HBD 3, PSA 141.21, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(CC)C(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ZVKQGJZAIYNFMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 567.48, ALogP 5.54, HBA 6, HBD 2, PSA 98.12, QED 0.26
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC#N)cc4)cc3)cc2n(CCC)c1=O
InChIKey: JAOIGADLYQLIKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.57, ALogP 4.06, HBA 7, HBD 2, PSA 121.91, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: MNZDYPXDENLDQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.42, ALogP 5.3, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: JTHKBXNYHRMGKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.01, ALogP 4.66, HBA 7, HBD 2, PSA 107.35, QED 0.31
Compound (SMILES): COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)cc21
InChIKey: QCDBBBRLYUQFIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.53, ALogP 2.17, HBA 7, HBD 2, PSA 107.35, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
InChIKey: FQGGIJIQRRXFOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 539.43, ALogP 4.76, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: BUEJCBZTDZRXBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic smooth muscle
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)cc2n(CCC)c1=O
InChIKey: OYEIVOSTIBNOSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.56, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)c(Br)c2n(CCC)c1=O
InChIKey: LWWOHEAOPXQSLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.42, ALogP 4.9, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: CEBZSDJFTQSKNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 512.97, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: DPZXZYXYORFFKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 494.98, ALogP 4.65, HBA 6, HBD 2, PSA 98.12, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: XMBROSDRBABBEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.02, ALogP 4.85, HBA 7, HBD 2, PSA 115.19, QED 0.28
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCc5ccccc54)cc3)cc2n(C)c1=O
InChIKey: AVEYDODSONUKCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.49, ALogP 2.41, HBA 6, HBD 2, PSA 98.12, QED 0.49
Compound (SMILES): COc1cc(OCC(=O)Nc2ccc(F)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: YRDFTGHYBMXMJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.44, ALogP 2.4, HBA 7, HBD 2, PSA 107.35, QED 0.47
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccccc1
InChIKey: YRHPMZVDWXFYJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.45, ALogP 2.64, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)cc3)cc2n(CCC)c1=O
InChIKey: PGWPQGPURQYVJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.6, ALogP 4.17, HBA 8, HBD 2, PSA 124.42, QED 0.28
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)cc2n(C)c1=O
InChIKey: VCPSPVGCIBZGCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449.42, ALogP 2.16, HBA 8, HBD 2, PSA 141.26, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(NC(C)=O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: PYVWMBHGWIEVTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.59, ALogP 3.95, HBA 7, HBD 3, PSA 127.22, QED 0.29
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: YVEMSJWDFDTJQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.6, ALogP 4.62, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(F)cc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: LCKHOECZFMZZQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 468.49, ALogP 2.51, HBA 9, HBD 1, PSA 116.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N(C=O)CC(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ZEHWFMJMZOZIAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 566.46, ALogP 4.34, HBA 6, HBD 2, PSA 109.2, QED 0.28
Compound (SMILES): COc1cc(OCC(=O)NCc2ccc(Cl)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: FIBYJINJXUYRHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 482.92, ALogP 2.59, HBA 7, HBD 2, PSA 107.35, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: LZLIREWDYDIPNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527, ALogP 4.47, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)NCc1ccc(Cl)cc1
InChIKey: VPARIMNKTUNOJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.92, ALogP 2.59, HBA 7, HBD 2, PSA 107.35, QED 0.42
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: QMURZXBHECCACD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 513.35, ALogP 3.02, HBA 7, HBD 2, PSA 107.35, QED 0.41
Compound (SMILES): COc1cc(OCC(=O)Nc2ccccc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: QDVXPLSCDFEVDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 434.45, ALogP 2.26, HBA 7, HBD 2, PSA 107.35, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nncs4)cc3)cc2n(C)c1=O
InChIKey: MGZKFAUYVPPYJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 412.43, ALogP 1.1, HBA 9, HBD 2, PSA 123.9, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: TUBWSDBFGOLBIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.48, ALogP 2.27, HBA 6, HBD 1, PSA 89.33, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)cc2n(C)c1=O
InChIKey: BKFQUXHRSKOHQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.45, ALogP 1.67, HBA 6, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): Cc1nc2cc(-c3cnc(O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1
InChIKey: BWPDVSFMPUAKCS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.6, ALogP 4.37, HBA 7, HBD 2, PSA 81.59, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(N(C)C(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: CIODCVKOSCDFBC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 460.53, ALogP 3.21, HBA 7, HBD 1, PSA 78.37, QED 0.63
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)cnc1O
InChIKey: MKYSTGBUIVLGLY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 476.53, ALogP 3.19, HBA 8, HBD 2, PSA 96.39, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: OHWWIWAQNOEJKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.53, ALogP 4.89, HBA 7, HBD 2, PSA 107.35, QED 0.3
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: BZVWETBNKDFSQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.94, ALogP 2.9, HBA 7, HBD 1, PSA 87.12, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(Br)cc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: YHPLRJJANVRWSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529.4, ALogP 3.13, HBA 9, HBD 1, PSA 116.8, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5nccnc5c4)cnc3O)cc2)CC1
InChIKey: CBQIZCHRNXGJGN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.53, ALogP 3.4, HBA 7, HBD 2, PSA 94.48, QED 0.48
Compound (SMILES): COc1cc(-c2cnc(O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cc(OC)c1OC
InChIKey: GCTVEPIZCFEIEW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 492.58, ALogP 3.48, HBA 8, HBD 2, PSA 96.39, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: BKNMXUNXXKWRNR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 522.49, ALogP 3.26, HBA 7, HBD 1, PSA 87.12, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(C#N)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: UHBDOJLDXNFRPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.51, ALogP 2.12, HBA 8, HBD 1, PSA 110.91, QED 0.63
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VWUNGIMUSCQDHS-UODIDJSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.12, ALogP 5.24, HBA 5, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: GZOQTTQGXSENKL-QNGWXLTQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat CCK receptor expressed in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 695.78, ALogP 6.57, HBA 6, HBD 2, PSA 128.36, QED 0.13
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1C(=O)c1ccccc1
InChIKey: LQELPESMSZISMU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.6, ALogP 5.02, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)NCc4ccc(Cl)cc4)cc3)cc2n(CCC)c1=O
InChIKey: JWIJBCSHXRVNLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 523.03, ALogP 4.72, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3)cc2n(CCC)c1=O
InChIKey: PFFCZHNKBAGBLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 491.55, ALogP 3.4, HBA 8, HBD 2, PSA 120.24, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cc(OC)nc(OC)n4)cc3)cc2n(CCC)c1=O
InChIKey: GPFAWXMAIJMLRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.56, ALogP 2.8, HBA 10, HBD 2, PSA 142.36, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(CCC)c1=O
InChIKey: CCJMWBUVFYXMOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 475.55, ALogP 3.7, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(I)cc4)nn3)[nH]c2n(CCC)c1=O
InChIKey: UPVLQJWLVAHWOP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 574.38, ALogP 3.03, HBA 9, HBD 1, PSA 124.76, QED 0.24
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: YZADYLANTDJQCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.44, ALogP 2.4, HBA 7, HBD 2, PSA 107.35, QED 0.47
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccccc1
InChIKey: HKTMAHFYXSEAQB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.45, ALogP 2.26, HBA 7, HBD 2, PSA 107.35, QED 0.48
Compound (SMILES): Cn1c(=O)ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIKey: XBGYRVVRFHZLSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.52, ALogP 2.26, HBA 8, HBD 0, PSA 76.26, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FTGJNWCPPLBYMR-VTQDGRDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1289.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CCN)cc4)cc3)cc2n(C)c1=O
InChIKey: LHMQNWPJSIWFLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.5, ALogP 1.75, HBA 7, HBD 3, PSA 124.14, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccncc4)cnc3O)cc2)CC1
InChIKey: MGEAZGCEEMEQLI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.49, ALogP 2.85, HBA 6, HBD 2, PSA 81.59, QED 0.68
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)cnc1O
InChIKey: OQVUDTDBIBTLRU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.53, ALogP 3.49, HBA 7, HBD 2, PSA 87.16, QED 0.6
Compound (SMILES): COc1ncc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIKey: CBERCUUWKUESPW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.53, ALogP 3.49, HBA 7, HBD 1, PSA 76.16, QED 0.6
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H](O)Cc1ccccc1
InChIKey: UKYQQDBFPUUGLN-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n(C)c1=O
InChIKey: DVJYRJGVDBAXTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.55, ALogP 2.56, HBA 8, HBD 0, PSA 76.26, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3Cl)cc2)CC1
InChIKey: VTIOFDJDUXUMLQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 464.95, ALogP 4.13, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: NHACOWFQPMVIBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 418.45, ALogP 1.93, HBA 6, HBD 2, PSA 98.12, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(C(C)=O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UQXPXNBUKWHERA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 1, PSA 133.87, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)c1
InChIKey: JCXBQIPCLFPVEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 448.48, ALogP 1.94, HBA 7, HBD 2, PSA 107.35, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: OCWSAIKHMSCRFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.01, ALogP 4.33, HBA 6, HBD 2, PSA 98.12, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): CCc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O
InChIKey: XBPMJUGEGKXVII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 482.55, ALogP 2.81, HBA 7, HBD 1, PSA 87.12, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: IVJLEPPEOLFVAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.12, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc(O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn1
InChIKey: LSBZCOGIERJUBR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 90.82, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3)cc2n(C)c1=O
InChIKey: ZJIWYSVNLCZXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.49, ALogP 2.53, HBA 8, HBD 2, PSA 120.24, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cn(C)c3=O)cc2)CC1
InChIKey: PPPDWCALQMZQPR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.53, ALogP 2.78, HBA 7, HBD 1, PSA 76.04, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BWSHNHONBPSTAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 522.56, ALogP 2.55, HBA 11, HBD 1, PSA 143.1, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against MMP3
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): O=C1C(c2ccc(Br)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: WIFMWPHYILJXFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 476.16, ALogP 6.47, HBA 2, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1-c1ccccc1
InChIKey: MYGHRPCNCRNXCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from cloned human mu opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-KRWDZBQOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against MMP8
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3)cc2n(C)c1=O
InChIKey: HFTMWCCNCRFCQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: STQDLIIMMNSUOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.87, ALogP 3.1, HBA 6, HBD 2, PSA 106.32, QED 0.58
Compound (SMILES): COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIKey: SVGAUYCXJABJTB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.39, ALogP 1.2, HBA 7, HBD 2, PSA 115.55, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccco4)cc3)cc2n(C)c1=O
InChIKey: PCVZFCWEKBFCAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.41, ALogP 1.52, HBA 7, HBD 2, PSA 111.26, QED 0.5
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: URLGGUHGSLQDEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.37, ALogP 1.17, HBA 7, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): CC(NC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)c1ccccc1
InChIKey: SGLDYCXUSGHLPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 432.48, ALogP 2.49, HBA 6, HBD 2, PSA 98.12, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: BXVGJROAEXMGOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.51, ALogP 2.66, HBA 6, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: FCHFJDXLCKNCCS-IOUGBZEOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of soluble APPbeta N-terminal fragment secretion in cultured HEK293T cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 621.87, ALogP 4.9, HBA 5, HBD 4, PSA 133.63, QED 0.19