lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCCCCc1ccccc1
InChIKey: WBIXUIDQAJRMSZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.42, ALogP 2.49, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WKKAUWRJIMHJHG-MGCOHNPYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.32, ALogP 1.11, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)N[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MMSKVGWCYLQTQR-XYPYZODXSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.35, ALogP 1.5, HBA 5, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=C(Cc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1
InChIKey: HHDPBSRQOYJKJX-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 317.3, ALogP 1.36, HBA 5, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
InChIKey: PLBSRBWBXBTGAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.65, ALogP 4.7, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIKey: NJQHZBRWPXRTIW-UHFFFAOYSA-N
Target: Deoxyribonuclease gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13609
Assay: Inhibition of DNase gamma-mediated HMGB1 release expressed in human staurosporine-induced HeLaS3 cells treated 1 hr before staurosporine challenge measured after 24 hrs by Western blotting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.28, ALogP 5.2, HBA 8, HBD 3, PSA 138.44, QED 0.29
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: VLTCVGABAUANGJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.55, ALogP 4.04, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC
InChIKey: MTDJLYRNZKODDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.55, ALogP 4.93, HBA 5, HBD 1, PSA 56.36, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)CSc1nnc(C)n1-c1ccccc1
InChIKey: NCUOTEHZEQAFPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.61, ALogP 3.36, HBA 7, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: HPODXRZHNDBMJC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 3616 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.33, ALogP 1.81, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
InChIKey: WVYMEHMNEMRCEL-SFVWPUANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCCc2ccc(O)c(O)c2O)s1
InChIKey: IFMDHVNLKUVJIU-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.48, ALogP 4.12, HBA 6, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2ccc(O)c(O)c2O)s1
InChIKey: KQKDZICPZJFAJG-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 413.45, ALogP 3.73, HBA 6, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-XUVXKRRUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2cc(O)c(O)c(O)c2)s1
InChIKey: XQGGTSYFQWFPNV-VMPITWQZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)/C=C/c2ccc(O)c(O)c2O)s1
InChIKey: AUAHHVYUXMHSDO-UXBLZVDNSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.44, ALogP 3.81, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-AABGKKOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS radioligand using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3ccc(O)c(O)c3O)c2)s1
InChIKey: QGYWYIDXKZJFHK-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2cccc(-c3cc(O)c(O)c(O)c3)c2)s1
InChIKey: XAMINBCJYQBVJF-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(C(=O)O)s1)c1cccc(-c2ccc(O)c(O)c2O)c1
InChIKey: UWEWOIYXLWDCAV-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.47, ALogP 5.15, HBA 6, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1
InChIKey: SERRSGRGANILJR-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)c2ccc(-c3ccc(O)c(O)c3O)cc2)s1
InChIKey: UAVDYRZYPVHLQZ-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2cccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)c2)s1
InChIKey: GKJTVNPDAWUFJJ-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 461.5, ALogP 5.08, HBA 6, HBD 5, PSA 127.09, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2cccc(-c3ccc(O)c(O)c3O)c2)s1
InChIKey: DHNMCYGWIHVBMU-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 475.52, ALogP 5.01, HBA 6, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JNDQWNMDDVQDNC-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 340.51, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-NFQNBQCWSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-SXWPHCFWSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-HWAJWLCKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN1CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-RBUKOAKNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: NIWWXHZNICDGMJ-CCXMUWKTSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 346.56, ALogP 4.79, HBA 2, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CCc1cc(O)c(O)c(O)c1
InChIKey: GMYGPJIWWTWLKU-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.32, ALogP 2.38, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: UJXAGMVNACHDOG-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 325.48, ALogP 4.11, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCc2cc(O)c(O)c(O)c2)cccc1C(=O)O
InChIKey: ZJJCGXHVYXDZNP-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.32, ALogP 2.38, HBA 5, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-ZCNNSNEGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)Cc2ccc(O)c(O)c2O)s1
InChIKey: WFPXZTZOOKFHLC-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibition of human L-selectin after 2 hrs
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 399.42, ALogP 3.34, HBA 6, HBD 5, PSA 127.09, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCCc2cc(O)c(O)c(O)c2)s1
InChIKey: RFNMJKDVASSNQO-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of human P-selectin after 2 hrs
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 427.48, ALogP 4.12, HBA 6, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: DFCLHAWGKPEFIX-HSALFYBXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 331.53, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-TUFLPTIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.562 nM (pChEMBL 9.25)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CSc1cccc2c1C(=O)N1CCNCC21
InChIKey: OUSYFWWSFRQVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 234.32, ALogP 1.51, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OP(=O)(OC[C@@H]5C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O5)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIKey: KHOMSKKMHVGQFN-QIKIAYFISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 782.59, ALogP 4.05, HBA 16, HBD 2, PSA 217.7, QED 0.18
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4ccccc4O3)O2)c(=O)[nH]c1=O
InChIKey: NEUXRWCLDPVEMR-OHDXJBIGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.3, ALogP 2.03, HBA 8, HBD 1, PSA 108.85, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-WIPQRNIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: XCQZHNHBKUHUEJ-NIGMZYBYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc(CO)c5O)c4O3)O2)c(=O)[nH]c1=O
InChIKey: ONCMROQDJNEQJX-AVINKISOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.43, ALogP 2.9, HBA 10, HBD 3, PSA 149.31, QED 0.33
Compound (SMILES): NC(=O)[C@@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-GPJHCHHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIKey: CCBOYGOTQIYLJA-CATCILLUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.49, ALogP 4.34, HBA 10, HBD 1, PSA 127.31, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-BURNTYAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.603 nM (pChEMBL 9.220000267028809)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): O=C1c2c(O)cccc2C2CNCCN12
InChIKey: NROXZHMZQQOHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 204.23, ALogP 0.49, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): NC(=O)[C@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-HOJIFOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 9.91 nM (pChEMBL 8)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-KLGXLVMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N1CCNCC21
InChIKey: OGYGHKGXCTYKEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.31, ALogP 1.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)[C@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-AFXVXQJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C1c2ccccc2C2CNCCN12
InChIKey: MHUTWQRLKOUUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 188.23, ALogP 0.79, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C2CNCCN12
InChIKey: MYJCTHLPBPJBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)N1CCNCC21
InChIKey: AGESLMCHEVXSAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 218.26, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C1c2c(OC(F)(F)F)cccc2C2CNCCN12
InChIKey: QCDPKPGZFATVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 272.23, ALogP 1.69, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-ODCKOUNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.496 nM (pChEMBL 9.300000190734863)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): O=C1c2c(F)cccc2C2CNCCN12
InChIKey: JKMFEDKMWLQCNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 206.22, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1c2c(Cl)cccc2C2CNCCN12
InChIKey: QFNLHHFCTDZQJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 222.67, ALogP 1.44, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNCC21
InChIKey: HFARURMVYRLLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 213.24, ALogP 0.66, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: QJSRLRIQQRHWNE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: RBUDYDKBCPJISI-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 438.44, ALogP -0.13, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: KLRMJWTUNWLVEF-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 270.25, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: AZBGLEQDAYJKBP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.28, ALogP 2.37, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NVEZXQPMVSTLDV-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.31, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](C(=O)NC)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: LLIROBBEBWFIPT-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 494.55, ALogP 1.3, HBA 10, HBD 4, PSA 143.65, QED 0.21
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AVTOZWUEVSSUNP-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.42, ALogP -0.44, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): CCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: UDGYHMBUODQQEI-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: XZWBTHWEZHVQCP-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.31, ALogP 2.93, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: CADIZNXZPSVKJP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.26, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ONKUERGTTKQFGY-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 442.41, ALogP -0.3, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NJEJBZZKHLSYTJ-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 280.25, ALogP 1.79, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1c2c(cc(C3CC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: SZJSOYXYBMPMRH-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.29, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIKey: WJKVURGGNRPOQA-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 2.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIKey: ACEFOQMQINFMRW-DYCFVMESSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by fluorogenic assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.97, ALogP 1.14, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CONc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GNNGFDUNVSCVFX-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.17, ALogP -0.98, HBA 10, HBD 4, PSA 134.78, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VGHWQWQBYNQEDX-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.45, ALogP -0.23, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: GWYJBOYUQUUQGN-GCUGWZBJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.39, ALogP -0.19, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): C#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DPDYWTZJFUXIEE-ZRFIDHNTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 321.29, ALogP -1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIKey: QSBTVNVZICWCIZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 270.25, ALogP 2.15, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: GMURJUIWIJZOLD-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCCC#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NIZLYCJGSQRCLN-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.4, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: FNIYVUQSPPYXFQ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.22, ALogP -0.84, HBA 10, HBD 4, PSA 143.65, QED 0.25
Compound (SMILES): C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CONc1nc(C#C[Si](C)(C)C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UOJJCTHGWLSJEL-RVXWVPLUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.48
Compound (SMILES): CONc1nc(C#CCCCC#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SNWMEUXNYSKHNP-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 388.38, ALogP -0.54, HBA 11, HBD 4, PSA 158.57, QED 0.29
Compound (SMILES): C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: NVKCCPZQJAJISN-CPCISQLKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: IAQXADIYISFYCJ-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CONc1nc(C#CCC(C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MVQXWIPZMVHVNF-WTBWQYLWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.37, ALogP -1.47, HBA 11, HBD 5, PSA 155.01, QED 0.31
Compound (SMILES): CONc1nc(C#CC2CCCCC2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FEYPBAUWNQTFHW-GEPILXKISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.44, ALogP -0.69, HBA 11, HBD 5, PSA 155.01, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BYBYINLXVNEFCP-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.44, ALogP -0.05, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1ccc(Cl)c2c1C(=O)N1CCNC[C@@H]21
InChIKey: AGSBXAJKEQTLFT-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CMMXTSNUEHRJEY-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XQAKVNKMDSEKNH-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccncc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NZIZYIGAKAUPPW-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEUCNKIJAMGFSL-AEVYOOLXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.42, ALogP 0.12, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: PJCIYBMNOHBKGY-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.43, ALogP -0.65, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: VVIBXDVSPAHSLA-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 236.7, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: JGSLSPNOXHERQP-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SQMZMNPGRAKQJD-FGSUIDRYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 467.53, ALogP 1.54, HBA 10, HBD 4, PSA 134.78, QED 0.22
Compound (SMILES): CONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IEVVENMHWBPFQV-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.38, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.34
Compound (SMILES): COc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: YRPQBHKMSHZJOE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C1c2c(C(F)(F)F)ccc(Cl)c2[C@@H]2CNCCN12
InChIKey: JYQPQWBAHAQSSY-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1c2c(ccc(Cl)c2Cl)[C@@H]2CNCCN12
InChIKey: LGWMDPQPQYEPII-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 257.12, ALogP 2.09, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CONc1nc(C#Cc2cccc(C(F)(F)F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MJKYCZALEBGGSJ-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 465.39, ALogP 0.83, HBA 10, HBD 4, PSA 134.78, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccc(CC#N)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VVTWSQHPMAGHEJ-HAXDFEGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.43, ALogP -0.12, HBA 11, HBD 4, PSA 158.57, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KPJPDMWJONEJFH-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.47, ALogP 0.26, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIKey: JGMDYLOFCDBBNK-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1ccc2c(c1OC)C(=O)N1CCNC[C@@H]21
InChIKey: ZWKILPBYPRWWLP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MPFGTODTMYCUJG-HAXDFEGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.43, ALogP 0.01, HBA 11, HBD 4, PSA 151.85, QED 0.24
Compound (SMILES): CONc1nc(C#Cc2ccc(C(N)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FTCVSTIHSVFDEB-VXHCAWKWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 440.42, ALogP -1.09, HBA 11, HBD 5, PSA 177.87, QED 0.24
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: QNYOBYKULUANIU-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 508.58, ALogP 1.69, HBA 10, HBD 4, PSA 143.65, QED 0.19