lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccncc2)c1
InChIKey: VCCYMLXGDLEXDH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.78, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1
InChIKey: XEAQIWGXBXCYFX-GUOLPTJISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.26, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): Cc1cc(-c2cccs2)c2c(N)c(C(N)=O)sc2n1
InChIKey: AXFTYCQBICPJFF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.38, ALogP 3.01, HBA 5, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccn2)c2c(N)c(C(N)=O)sc2n1
InChIKey: NVVIGUXTEACHPB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.34, ALogP 2.35, HBA 5, HBD 2, PSA 94.89, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: FISLKDJWUZKKNJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.36, ALogP 2.95, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCCc1cc(N2CCC(O)C(C)(C)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: CRXCSBGTZKOIPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.5, ALogP 2.53, HBA 6, HBD 3, PSA 105.47, QED 0.77
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@]2(CCCN(CCCc3ccccc3)C2)O1
InChIKey: ZQQMWLKKSVHRHG-XZOQPEGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain after 180 mins by scintillation counting
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIKey: HEMYZNPKDXXSKY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.87, ALogP 6.59, HBA 4, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ncccn2)c1
InChIKey: OADVPFIIBHJMPO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.77, ALogP 4.77, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1cccc(Cl)c1
InChIKey: WSVAPEOFNLVRRJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.21, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(Cl)cc1
InChIKey: WIIMVJYCXMLKFJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.21, ALogP 5.31, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C)nc3sc(C(N)=O)c(N)c23)cc1
InChIKey: KRLAMQFYYOKACC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.38, ALogP 3.26, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: QFQITODAWFGKDR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 317.8, ALogP 3.61, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-LQMNMMRTSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: PFENCIHWAXWJGC-RNXOBYDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 580.73, ALogP 3.22, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LEWXBXMXEGUQKN-MKKRQWMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 680.89, ALogP 3.73, HBA 6, HBD 6, PSA 178.36, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC1=O
InChIKey: ANMUPVFDIZCWEB-KIHNNLCDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.9, ALogP 4.96, HBA 6, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: MAUHIMNCPWDQKJ-VNNZRSTGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 651.81, ALogP 2.07, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](CO)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: VKJMMIZSIGSBNE-VZVHPENPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 625.73, ALogP 0.02, HBA 7, HBD 9, PSA 235.83, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: BXWCZIKNTJLQFL-LKZKAFSPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 701.83, ALogP 1.97, HBA 7, HBD 9, PSA 235.83, QED 0.07
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: OYYPQADPXQGLIL-UYDQTSAYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 715.85, ALogP 3.02, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: SIZHTDBLXAPBAY-DFZCOPKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 782.76, ALogP 4.65, HBA 6, HBD 6, PSA 173.93, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DTXHCWHOFIVYHH-VMXMFDLUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.68, ALogP -0.95, HBA 8, HBD 10, PSA 273.13, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)NO)NC1=O
InChIKey: CGGSYGIUDPYWMV-VMXMFDLUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 634.69, ALogP -1.53, HBA 9, HBD 11, PSA 285.16, QED 0.04
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YPXXHURYIWPWFC-MKKRQWMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 643.83, ALogP 4.27, HBA 5, HBD 5, PSA 149.26, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: ADVAWAGNRHNMPQ-ABYARXGNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 646.79, ALogP 2.8, HBA 6, HBD 7, PSA 181.52, QED 0.09
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: SFRKIIGGESNCBP-AMEOFWRWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 623.8, ALogP 2.94, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: KQFZOVRRCCMAER-QBCKSJLUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 665.83, ALogP 3.11, HBA 6, HBD 6, PSA 182.8, QED 0.16
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSCCC(=O)O)NC1=O
InChIKey: RBNDDVXMSFXBNX-OXCFDMGDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 658.82, ALogP 1.61, HBA 7, HBD 7, PSA 198.59, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(C)CC2)cc1
InChIKey: CBAXBKFTFAZJRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 381.52, ALogP 4.11, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NUPDJVHISIBGPP-CEWUSXCGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 525.54, ALogP 0.32, HBA 12, HBD 2, PSA 174.07, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\NC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NUPDJVHISIBGPP-LCBJUNEZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.54, ALogP 0.32, HBA 12, HBD 2, PSA 174.07, QED 0.15
Compound (SMILES): NC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: VGRLEPWQGNZFQH-NUBCJMQKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 773.82, ALogP 5.49, HBA 12, HBD 2, PSA 174.07, QED 0.05
Compound (SMILES): NC(=S)N/N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: HTXSWHOZQNLKBQ-RAYGZIROSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 639.69, ALogP 4.27, HBA 10, HBD 2, PSA 147.77, QED 0.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3ccc(/C=N\NC(N)=S)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KQTMANIAQMAYNB-MGCLYYDPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 813.79, ALogP -0.15, HBA 20, HBD 2, PSA 271.43, QED 0.08
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTEFDNVSAKUQED-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 0, PSA 36.02, QED 0.35
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)nc(-c3ccccc3)n2)CC1
InChIKey: VVJJQYSCEBVDHE-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.63, ALogP 2.21, HBA 9, HBD 2, PSA 160.49, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)nc(-c3ccccc3)n2)CC1
InChIKey: QSQZAAXOWHAIHP-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 585.66, ALogP 2.6, HBA 9, HBD 2, PSA 160.49, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: MBKRUNMEAGPEHL-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.66, ALogP 2.6, HBA 9, HBD 2, PSA 160.49, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCO3)nc(-c3ccccc3)n2)CC1
InChIKey: CMPXHRVOTWOKFI-WCSIJFPASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.67, ALogP 2.75, HBA 9, HBD 2, PSA 160.49, QED 0.33
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIKey: QTXCIJBNAVVGPX-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 612.73, ALogP 2.91, HBA 9, HBD 2, PSA 154.5, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN(CC)CC)nc(-c3ccccc3)n2)CC1
InChIKey: UTBGSERQHXULAJ-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 626.76, ALogP 3.3, HBA 9, HBD 2, PSA 154.5, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCCN(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: BNZXFJZJPBMAII-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.76, ALogP 3.3, HBA 9, HBD 2, PSA 154.5, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCN3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: OTPVYTZQPGECTK-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 654.76, ALogP 2.68, HBA 10, HBD 2, PSA 163.73, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCCCN3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: IFJJFBIHRGTSBT-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 654.76, ALogP 2.68, HBA 10, HBD 2, PSA 163.73, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIKey: OMLUUSKSADPGDH-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 596.69, ALogP 2.32, HBA 9, HBD 3, PSA 163.29, QED 0.31
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: RRESUGLDBSIDFQ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 638.77, ALogP 3.44, HBA 9, HBD 2, PSA 154.5, QED 0.31
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIKey: JQUMWDFIPZDIAZ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 610.71, ALogP 2.57, HBA 9, HBD 3, PSA 163.29, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIKey: HABPUKRZPQNNEK-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 624.74, ALogP 2.96, HBA 9, HBD 3, PSA 163.29, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: YFKOOCNNDQIZCU-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 624.74, ALogP 2.96, HBA 9, HBD 3, PSA 163.29, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: HSDDUUCENSVBLS-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 624.74, ALogP 2.91, HBA 9, HBD 2, PSA 154.5, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: GLHZGESSEPXWKG-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 638.77, ALogP 3.3, HBA 9, HBD 2, PSA 154.5, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(OCC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VPHHVNRANJJJOV-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 638.77, ALogP 3.3, HBA 9, HBD 2, PSA 154.5, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)nc(-c3ccccc3)n2)CC1
InChIKey: ZMRUIPHMUHVQSL-QSAPEBAKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 654.77, ALogP 3.21, HBA 9, HBD 2, PSA 171.57, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(SC(C)(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: YXIIRRACBAUCEG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.75, ALogP 4.47, HBA 8, HBD 2, PSA 142.03, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: NBTLLFDYGSFOBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 491.7, ALogP 6.08, HBA 5, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: HPLBEWFHWQSGMS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 491.7, ALogP 6.08, HBA 5, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(SCCO)nc(-c3ccccc3)n2)CC1
InChIKey: BHRRQKCXMMILKK-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.7, ALogP 2.66, HBA 9, HBD 3, PSA 162.26, QED 0.17
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(SCC(F)(F)F)nc(-c3ccccc3)n2)CC1
InChIKey: IKYJUKSLGLNACS-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.67, ALogP 4.23, HBA 8, HBD 2, PSA 142.03, QED 0.19
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(SC3CCCC3)nc(-c3ccccc3)n2)CC1
InChIKey: AGTQKMKCEYTVNM-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.77, ALogP 4.61, HBA 8, HBD 2, PSA 142.03, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(SC3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIKey: BTDKNKMHPMAUTP-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.79, ALogP 5, HBA 8, HBD 2, PSA 142.03, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)nc(-c3ccccc3)n2)CC1
InChIKey: JWRHFTGJLNGSTG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 584.67, ALogP 2.64, HBA 9, HBD 3, PSA 163.29, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: YBSDQGBRPKMWQR-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.67, ALogP 2.64, HBA 9, HBD 3, PSA 163.29, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIKey: KMYAVJPUJOQVQY-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 596.69, ALogP 2.41, HBA 9, HBD 2, PSA 154.5, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCOCC3)n2)CC1
InChIKey: RMFDOPODBSJNHS-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.69, ALogP 2.41, HBA 9, HBD 2, PSA 154.5, QED 0.35
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(O)C3)nc(-c3ccccc3)n2)CC1
InChIKey: CLNNXCRWIUGANT-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 582.66, ALogP 1.76, HBA 9, HBD 3, PSA 165.5, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(OCC)C3)nc(-c3ccccc3)n2)CC1
InChIKey: RHDIKXVQQLTBEO-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 610.71, ALogP 2.8, HBA 9, HBD 2, PSA 154.5, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCCN(C)C)nc(-c3ccccc3)n2)CC1
InChIKey: KTVLATPJLYVLET-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 611.74, ALogP 2.94, HBA 9, HBD 3, PSA 157.3, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NCCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: DICIVWHRBPJFMU-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.74, ALogP 2.94, HBA 9, HBD 3, PSA 157.3, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC3CCNC3)nc(-c3ccccc3)n2)CC1
InChIKey: UUKHGIDCLJQJBK-GITCGBDTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 609.73, ALogP 2.6, HBA 9, HBD 4, PSA 166.09, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NCC3CCNC3)cc(-c3ccccc3)n2)CC1
InChIKey: AXDIPPOKVUZQIS-GITCGBDTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.73, ALogP 2.6, HBA 9, HBD 4, PSA 166.09, QED 0.23
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC3CCN(C(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: WYJKQHXCVKYNHB-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 651.81, ALogP 3.86, HBA 9, HBD 3, PSA 157.3, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NC3CCN(C(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: OUOSWWMTGSDTPW-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.81, ALogP 3.86, HBA 9, HBD 3, PSA 157.3, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: NDKVFAXEDFVNPY-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 609.73, ALogP 2.33, HBA 9, HBD 2, PSA 148.51, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(C)CC3)n2)CC1
InChIKey: AXDLCTBYPALFAX-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 609.73, ALogP 2.33, HBA 9, HBD 2, PSA 148.51, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: UZOWYWURTADROI-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 609.73, ALogP 2.51, HBA 9, HBD 3, PSA 171.29, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(N)CC3)n2)CC1
InChIKey: ZBLPMBFMCSDTSV-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 609.73, ALogP 2.51, HBA 9, HBD 3, PSA 171.29, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIKey: PNMAFQALOJQMNR-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.7, ALogP 1.99, HBA 9, HBD 3, PSA 157.3, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCNCC3)n2)CC1
InChIKey: RGUGTDWQEKCYPW-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 595.7, ALogP 1.99, HBA 9, HBD 3, PSA 157.3, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(C)=O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: ARMSCLSZFVRRFC-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 637.74, ALogP 2.25, HBA 9, HBD 2, PSA 165.58, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(C(C)=O)CC3)n2)CC1
InChIKey: PJMSTDOCFVDBNX-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 637.74, ALogP 2.25, HBA 9, HBD 2, PSA 165.58, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(N)=O)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: HWAOFTWAGUXRLR-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 638.73, ALogP 1.78, HBA 9, HBD 3, PSA 191.6, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(C(N)=O)CC3)n2)CC1
InChIKey: BIMYKYJNZDMNIX-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 638.73, ALogP 1.78, HBA 9, HBD 3, PSA 191.6, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C(=O)N(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: YWXXVTYHLHXFDX-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 666.78, ALogP 2.38, HBA 9, HBD 2, PSA 168.82, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(C(=O)N(C)C)CC3)n2)CC1
InChIKey: SRVVLERIZYQDEE-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.78, ALogP 2.38, HBA 9, HBD 2, PSA 168.82, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N(C)C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: SZHRAPQCBRBOHP-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 680.81, ALogP 1.79, HBA 10, HBD 2, PSA 168.82, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(CC(=O)N(C)C)CC3)n2)CC1
InChIKey: WNMGKFILTAYPMX-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 680.81, ALogP 1.79, HBA 10, HBD 2, PSA 168.82, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CC(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: YYMWYDNBNYHNJD-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 706.84, ALogP 2.32, HBA 10, HBD 2, PSA 168.82, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCOC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: PTRCCHACZNXFNJ-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 653.78, ALogP 2.35, HBA 10, HBD 2, PSA 157.74, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCN(CCOC)CC3)n2)CC1
InChIKey: YOIQRJLSUZXBJH-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 653.78, ALogP 2.35, HBA 10, HBD 2, PSA 157.74, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: BOUNEKAVTUBALA-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.74, ALogP 3.81, HBA 8, HBD 2, PSA 145.27, QED 0.34
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: BBCGEWDMWBJDLG-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 649.79, ALogP 3.25, HBA 9, HBD 2, PSA 148.51, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: GLCCBGAUWUPRKN-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 663.82, ALogP 3.64, HBA 9, HBD 2, PSA 148.51, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(N4CCCC4)CC3)n2)CC1
InChIKey: YYALDPVSMIOWKY-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 663.82, ALogP 3.64, HBA 9, HBD 2, PSA 148.51, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: PSGPLKHMMLCGSB-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 665.79, ALogP 2.49, HBA 10, HBD 2, PSA 157.74, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: YAMLVDXZRGDJAN-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 679.82, ALogP 2.88, HBA 10, HBD 2, PSA 157.74, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(N4CCOCC4)CC3)n2)CC1
InChIKey: GUGIJIRBKATBAC-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 679.82, ALogP 2.88, HBA 10, HBD 2, PSA 157.74, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: JWSCCUYVOQHUIB-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 623.75, ALogP 2.75, HBA 9, HBD 3, PSA 171.29, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CN)CC3)n2)CC1
InChIKey: UBUZWWOZWUDJKW-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 623.75, ALogP 2.75, HBA 9, HBD 3, PSA 171.29, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: XUWSMMRMXJEUHY-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 637.78, ALogP 3.01, HBA 9, HBD 3, PSA 157.3, QED 0.26
Compound (SMILES): NC(=S)N/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: DBGYDWDJCGBBIX-LIXADGMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.39, ALogP -1.97, HBA 8, HBD 6, PSA 149.79, QED 0.2
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)cc(N3CCC(CNC)CC3)n2)CC1
InChIKey: NBXSCIMTESFXBE-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 637.78, ALogP 3.01, HBA 9, HBD 3, PSA 157.3, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNCC)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: XSGYSIUXAVBGDR-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 651.81, ALogP 3.4, HBA 9, HBD 3, PSA 157.3, QED 0.24