lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N)n2)cc(C(C)(C)C)c1O
InChIKey: HYHIPGJKSYRVCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: HXYYZKGEOWXAKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CC(C)Sc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: YEQSTNZQZFQNKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.58, ALogP 6.01, HBA 5, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FZFFKGGXQBZHII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.68, ALogP 5.94, HBA 6, HBD 1, PSA 49.25, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCN)s2)cc(C(C)(C)C)c1O
InChIKey: AKGGOFKXDGINAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.57, ALogP 4.56, HBA 6, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCCC(=O)O)s2)cc(C(C)(C)C)c1O
InChIKey: LYUFHAMCUYJDTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.56, ALogP 5.07, HBA 6, HBD 2, PSA 83.31, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(O)n2)cc(C(C)(C)C)c1O
InChIKey: YRRFIBPGPRSMJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCC(F)(F)F)s2)cc(C(C)(C)C)c1O
InChIKey: HYPDPUFNFYZDEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.52, ALogP 6.16, HBA 5, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)o2)cc(C(C)(C)C)c1O
InChIKey: GGNKIZROYJYQFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 3, PSA 123.55, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
InChIKey: WWZRRRDQLCSEED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.43, ALogP 4.21, HBA 5, HBD 2, PSA 66.24, QED 0.83
Compound (SMILES): CCCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BUJXQQWRTSOLOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.81
Compound (SMILES): CC(C)Oc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: BCJNNDQKUPBJIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.51, ALogP 5.29, HBA 5, HBD 1, PSA 55.24, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(-c2noc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: BBOHPBJORQIKDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: XMXGGIWSFRIOKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: JPRXWEJQPJHAPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.53, ALogP 5.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCSc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1
InChIKey: WKHFKMPKSNNFBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.5, ALogP 5.27, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O
InChIKey: RMARUWMZUTXBJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)o2)cc(C(C)(C)C)c1O
InChIKey: XHFSJZHATNKAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.39, ALogP 3.93, HBA 6, HBD 2, PSA 94.97, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N=C(N)N)s2)cc(C(C)(C)C)c1O
InChIKey: NWSJNXMRDTXLLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O
InChIKey: NBOPYOBZQNDPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: YKWJNVFPKLFRRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.21, ALogP 0.84, HBA 7, HBD 2, PSA 110.92, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: QBSXHWPOIXJHIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.36, ALogP 3.74, HBA 5, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: MEXUTNIFSHFQRG-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 4.2, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NSGXVWJIQHDYOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 40-69
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.32, ALogP 2.12, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NN)s2)cc(C(C)(C)C)c1O
InChIKey: AHIOUXABOCYPEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.46, ALogP 3.79, HBA 6, HBD 3, PSA 84.06, QED 0.58
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSJODEOZODDVGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PUYNLRZJFOQWRV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C
InChIKey: OOQUQJACOYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: NLPCADSXKOYQIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 306.43, ALogP 4.33, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): CCSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UXJLZLPNHILXSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.53, ALogP 4.41, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UTLPKQYUXOEJIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1
InChIKey: UHAUUAGUJDZJLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.5, ALogP 4.02, HBA 7, HBD 1, PSA 71.79, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(NC#N)s2)cc(C(C)(C)C)c1O
InChIKey: WMQPXCDMTTVYMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 330.46, ALogP 4.4, HBA 6, HBD 2, PSA 81.83, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1
InChIKey: DAJQCRGTLOLIJQ-JLHYYAGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIKey: WMKGGPCROCCUDY-PHEQNACWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.3, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CNc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: NQEBHDNBJGTJKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.47, ALogP 4.55, HBA 5, HBD 2, PSA 58.04, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
InChIKey: AJBBEYXFRYFVNM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of A2bR (unknown origin) expressed in HEK293 cells incubated overnight by dual luciferase reporter assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.53, ALogP 3.26, HBA 8, HBD 2, PSA 134.8, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: AAYAXEYKWMOSAT-NTCAYCPXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.57, ALogP 4.23, HBA 7, HBD 2, PSA 118.85, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: DHKKONBXGAAFTB-OTYYAQKOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1
InChIKey: CTKKGXDAWIAYSA-JSAVKQRWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 274.36, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DSQNPGQGZQBMQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCC(CC)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: IPRXHMGTIKEHQX-APZKOQPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KVHPRFAHAAGVCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CC(C)CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: NXXBOHRMYWWVFA-AJEODCSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 388.6, ALogP 4.33, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CC(C)N(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LTWNPNPVOVXRJF-OOEVFNIMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.57, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YDLQRGLBZOEJGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.97, ALogP 4.04, HBA 7, HBD 2, PSA 111.01, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(N)=O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OOOUJHKGHPENGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 504.55, ALogP 2.49, HBA 8, HBD 3, PSA 154.1, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QZRYHFVTTSQWHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 479.51, ALogP 3.53, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)CCC(C)(C)C)C3CC[C@@H]12
InChIKey: HAPCTYIHYYGVQQ-AXXVANDLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1
InChIKey: NQZJYXQDYMWLRV-DTQAZKPQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.51, ALogP 3.75, HBA 6, HBD 2, PSA 109.98, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1O
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RGCRAJJRVXNDPO-HMINTXIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.7, ALogP 6.04, HBA 2, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: AAPWPJPYGFXASA-AHSFVRJSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.68, ALogP 5.65, HBA 2, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: ZPMVBXDFUCFRLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.44, ALogP 4.33, HBA 4, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KRCHPUAHJLFBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 519.56, ALogP 3.18, HBA 9, HBD 2, PSA 137.31, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GZUNHVCICSYXEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.52, ALogP 4.41, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
InChIKey: LERWZBXJAOSNBN-DTQAZKPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 490.6, ALogP 4.81, HBA 6, HBD 2, PSA 109.98, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UGCOFEOEBHUEHA-JXMROGBWSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.42, ALogP 2.47, HBA 6, HBD 2, PSA 109.98, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O
InChIKey: XOJJNLCMZUFINT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.46, ALogP 2.62, HBA 7, HBD 2, PSA 119.21, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: RSVKRWJGUDWYLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.42, ALogP 3.96, HBA 2, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.87, ALogP 4.21, HBA 4, HBD 2, PSA 82.33, QED 0.3
Compound (SMILES): CCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XHPVQFBYVYPXDZ-OOEVFNIMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 374.57, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TVQXEDLVTCLFMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 505.53, ALogP 3.09, HBA 8, HBD 3, PSA 148.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KFCWOAWPHAAPIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.52, ALogP 3.3, HBA 9, HBD 2, PSA 154.15, QED 0.25
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CC=C)c1=O
InChIKey: CZKQVHBXRSZWAF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.38, ALogP 1.39, HBA 7, HBD 2, PSA 119.21, QED 0.57
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UBRKDAVQCKZSPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.55, ALogP 3.51, HBA 5, HBD 1, PSA 68.78, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NIXWFDNYUWLKLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.54, ALogP 1.49, HBA 9, HBD 2, PSA 148.39, QED 0.42
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QRADBULGJNAUOV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.59, ALogP 1.23, HBA 9, HBD 4, PSA 166.13, QED 0.22
Compound (SMILES): CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: STVGNGUBSHFAMR-OWZWAPLPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.51, ALogP 3.31, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)NC)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GRETWLGUICNQCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 518.57, ALogP 2.75, HBA 8, HBD 3, PSA 140.11, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: SZTYGIVWLSLJRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.56, ALogP 3.59, HBA 8, HBD 2, PSA 128.08, QED 0.32
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: QSLQKBGBPSFDMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 447.5, ALogP 2.92, HBA 7, HBD 2, PSA 111.01, QED 0.45
Compound (SMILES): CCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GMEAODWEIDSCAS-XVJZUSICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.65, ALogP 5.26, HBA 2, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(CC(=O)OCC)CC(=O)OCC)cc3)[nH]c2n(CCC)c1=O
InChIKey: ORPNWGHVSQBASK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.6, ALogP 1.71, HBA 11, HBD 1, PSA 154.82, QED 0.29
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)C4CCCCC4)C3CC[C@@H]12
InChIKey: GWOHHTZQGRQPDS-XVJZUSICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.63, ALogP 5.01, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: BZAIRJUILWPFJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HMEDGXBEDQKBKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 565.67, ALogP 4.98, HBA 7, HBD 1, PSA 102.22, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PMGIEKWQRPFFJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.52, ALogP 3.39, HBA 7, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DEHQNTITQNDAJK-APZKOQPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.62, ALogP 4.87, HBA 2, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: CXSDMMRBXDIDBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.55, ALogP 3.42, HBA 7, HBD 1, PSA 102.22, QED 0.4
Compound (SMILES): CC(C)CCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WAICHBXZTLQXKX-APZKOQPTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.62, ALogP 4.72, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
InChIKey: FKAWLXNLHHIHLA-YCBIHMBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against Protein phosphatase 1 was determined; 0.5-1.0
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1009.18
Compound (SMILES): CCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CHFVUVDSWHAXBF-AJEODCSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: In vitro inhibition of DHT (dihydrotestosterone) on proliferation of androgen-sensitive cancer Schionogi (SC-3) cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 388.6, ALogP 4.48, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIKey: ZMQRJWIYMXZORG-DSWNLJKISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 430.39, ALogP 1.06, HBA 7, HBD 5, PSA 153.75, QED 0.14
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-WFXQOWMNSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Observed inhibition activity against protein phosphatase 2A (PP2A)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: HDVREKMUKVJCEX-CMBBICFISA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PSKLSICGXZNEBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 587.42, ALogP 4, HBA 7, HBD 2, PSA 111.01, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GNWZTRBDJOQWCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.42, ALogP 4.15, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BVIGNHBNZOHTOP-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.55, ALogP 2.12, HBA 8, HBD 2, PSA 139.16, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XEOVWJYINDYNSM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
InChIKey: GUEIZVNYDFNHJU-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by fluorescence microplate reader
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.46, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: PKKNZBRQGXNJCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 315.33, ALogP 2.02, HBA 8, HBD 3, PSA 121.45, QED 0.65
Compound (SMILES): Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JSHXITVMUADQEA-FOCLMDBBSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QHKYPYXTTXKZST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: VKIQIKNZYOSHFW-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 23280 nM (pChEMBL 4.630000114440918)
Descriptors: MW 322.42, ALogP 3.05, HBA 6, HBD 2, PSA 110.9, QED 0.51
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NZUPTIDAKYYKGC-WUKNDPDISA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XBOAMGVRMOKHNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.38, ALogP 4.95, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 369.43, ALogP 2.74, HBA 8, HBD 3, PSA 117.54, QED 0.61
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N(C)C(CCC(=O)O)C(=O)O)cc1
InChIKey: FZLSWQFQXKTWEX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.48, ALogP 1.15, HBA 8, HBD 5, PSA 191.76, QED 0.31
Compound (SMILES): Nc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KVIYSVXFZOEINO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 70.15 nM (pChEMBL 7.150000095367432)
Descriptors: MW 330.37, ALogP 4.53, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12
InChIKey: ATAGSVBVHYBWCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 318.64, ALogP 4.67, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIKey: AETVKDYDELIZIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 337.27, ALogP 4.88, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: GPEPWIICLLUDAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.28, ALogP -1.92, HBA 10, HBD 5, PSA 176.46, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O
InChIKey: LUEPTHNASZFIAW-XEZPLFJOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125 I-fibrinogen binding to ADP-activated gel filtered human platelets
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.49, ALogP -1.93, HBA 7, HBD 8, PSA 244.11, QED 0.06
Compound (SMILES): C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O
InChIKey: BQTUWUXJPAYSPB-AOMKIAJQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to ADP-activated human gel filtered platelets
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19