lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: UBILEIIMFLCVCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.97, ALogP 6.08, HBA 7, HBD 0, PSA 85.11, QED 0.29
Compound (SMILES): CCOC(=O)Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: ZHJLEBSYCYGBOQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532, ALogP 6.01, HBA 7, HBD 0, PSA 85.11, QED 0.27
Compound (SMILES): COC(=O)CCc1coc2cc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: QYYBCTHIUVFMLW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 560.01, ALogP 5.44, HBA 8, HBD 0, PSA 102.18, QED 0.28
Compound (SMILES): O=C(O)c1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: BDBNGUKQXJYWDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 489.92, ALogP 5.6, HBA 6, HBD 1, PSA 96.11, QED 0.39
Compound (SMILES): CCOC(=O)/C=C/c1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: PTIUNFXQKYZPGH-OUKQBFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.03, ALogP 6.79, HBA 7, HBD 0, PSA 85.11, QED 0.18
Compound (SMILES): Cc1c(/C=C/C(=O)O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: HJNONGVGWPNBLK-ZHACJKMWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.98, ALogP 6.31, HBA 6, HBD 1, PSA 96.11, QED 0.29
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/c1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: DVOYPVCTWZIMAA-OUKQBFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 615.09, ALogP 5.9, HBA 8, HBD 1, PSA 114.21, QED 0.18
Compound (SMILES): Cc1c(/C=C/C(=O)NCC(=O)O)oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: BYPOYJAQQHIBLX-ZHACJKMWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 615.04, ALogP 4.85, HBA 8, HBD 2, PSA 142.28, QED 0.21
Compound (SMILES): CCOC(=O)CCc1oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: XMQDPHTYQDWLIH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.06, ALogP 6.13, HBA 8, HBD 0, PSA 102.18, QED 0.23
Compound (SMILES): Cc1c(CCC(=O)O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: KBEYTIZTXJACDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 532, ALogP 6.23, HBA 6, HBD 1, PSA 96.11, QED 0.3
Compound (SMILES): CCOC(=O)CNC(=O)CCc1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: LCPHXJRRBBZJNX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 617.1, ALogP 5.82, HBA 8, HBD 1, PSA 114.21, QED 0.22
Compound (SMILES): Nc1ccc([As]2SCCCS2)cc1
InChIKey: WONBTYJJKXSAKA-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70619
Assay: Inhibition of rat recombinant glutathione reductase after 30 mins by DTNB assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.26
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccccc34)CC2)c1Cl
InChIKey: KWKHIGHWODXAGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.86, ALogP 2.63, HBA 5, HBD 2, PSA 83.02, QED 0.73
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4ccccc34)CC2)c1Cl
InChIKey: OTFKACWWNOIMJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.88, ALogP 2.64, HBA 6, HBD 1, PSA 72.16, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: JYBQEMYHVMILOJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 707.68, ALogP 6.4, HBA 10, HBD 1, PSA 117.04, QED 0.12
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ncc2cccnc2c1O
InChIKey: YZTWHZCMZKCCGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 N-terminal His6-tagged integrase expressed in Escherichia coli using 32P-labeled preprocessed HIV-1 U5 DNA as substrate assessed as strand transfer activity after 2 hrs by densitometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.74, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(O)c1ncc2cccnc2c1O
InChIKey: YKJPPGSOGMPOFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 N-terminal His6-tagged integrase expressed in Escherichia coli using 32P-labeled preprocessed HIV-1 U5 DNA as substrate assessed as strand transfer activity after 2 hrs by densitometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 190.16, ALogP 1.03, HBA 4, HBD 2, PSA 83.31, QED 0.7
Compound (SMILES): O=c1nc(NCc2ccc(F)cc2)c2cccnc2n1O
InChIKey: QPNOEGBSXXIMET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 286.27, ALogP 1.78, HBA 6, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): O=c1nc(N2CCC(F)(F)CC2)c2cccnc2n1O
InChIKey: VDQWLTLUVHHVOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.25, ALogP 1.26, HBA 6, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): O=c1nc(NCC2CC2)c2cccnc2n1O
InChIKey: PFHIEVVRQBULPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 232.24, ALogP 0.85, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): O=c1nc(Nc2ccc(-c3ccccc3)cc2)c2cccnc2n1O
InChIKey: QBNKYOGPJCZQJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.35, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=c1nc(NCc2ccc(-c3ccccc3)cc2)c2cccnc2n1O
InChIKey: GOMPLGAZPKQGFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.37, ALogP 3.31, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=c1nc(Nc2ccc(-c3ccncc3)cc2)c2cccnc2n1O
InChIKey: RBBQDQBGBIQGNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.34, ALogP 2.83, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): O=c1nc(NCc2ccc(-c3ccncc3)cc2)c2cccnc2n1O
InChIKey: NLHRGNLKJDMJQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.36, ALogP 2.7, HBA 7, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=c1nc(Nc2ccc(N3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ULTNGVGRGIEWKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.36, ALogP 1.61, HBA 8, HBD 2, PSA 92.51, QED 0.7
Compound (SMILES): O=c1nc(NCc2ccc(N3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ALEYJQARMFFVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.38, ALogP 1.48, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(Nc2ccc(CN3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ZOZVLRPEAUKARW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.38, ALogP 1.6, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(NCc2cccc(N3CCOCC3)c2)c2cccnc2n1O
InChIKey: PXFMYFODOYELKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.38, ALogP 1.48, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(NCc2cccc(CN3CCOCC3)c2)c2cccnc2n1O
InChIKey: APETULCFKFPUGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase bound with donor DNA-SPA beads using [3H] target DNA as substrate assessed as strand transfer activity preincubated for 60 mins followed by substrate addition measured after 25 to 45 mins
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 1.47, HBA 8, HBD 2, PSA 92.51, QED 0.66
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Br)cc2)ccc1O
InChIKey: VWWJBLDOSAHQNF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 366.25, ALogP 2.51, HBA 4, HBD 4, PSA 72.72, QED 0.57
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)ccc1O
InChIKey: PXTHHNZHJUBWKP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.39, ALogP 4.67, HBA 5, HBD 5, PSA 84.75, QED 0.28
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: VJLYLTVVZYETOF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.52, HBA 5, HBD 5, PSA 84.75, QED 0.23
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1O
InChIKey: SEDNZGDHRYJVMY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.59, ALogP 4.13, HBA 5, HBD 4, PSA 75.96, QED 0.37
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O
InChIKey: RJLSMWJFQOFTBK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.62, ALogP 4.21, HBA 5, HBD 4, PSA 75.96, QED 0.34
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: NQEZYRSRLINRNS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.6, ALogP 3.85, HBA 6, HBD 4, PSA 93.03, QED 0.26
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCN(c4ccccc4)CC3)cc2)ccc1O
InChIKey: GRABPNBVFQHUCW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.58, ALogP 3.08, HBA 6, HBD 4, PSA 79.2, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(CCNCC(O)c4ccc(O)c(CO)c4)cc3)CC2)cc1
InChIKey: BQJCFOKTLIWDCH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 3.08, HBA 7, HBD 4, PSA 88.43, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MKUIFVPLFPZYAW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 1.42, HBA 6, HBD 4, PSA 96.27, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MWHVENCCJCTGNP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.64, ALogP 3.08, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O
InChIKey: XIJFQMBTGVIYNA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 470.57, ALogP 5.29, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: HCPGXIFXBIUTHG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: DYDZPCGUFFYCPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc4ccccc34)cc2)ccc1O
InChIKey: CLTBGAMZCOOWSZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.53, ALogP 4.65, HBA 5, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O
InChIKey: KDMOZVPKQLUQFY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.54, ALogP 3.98, HBA 5, HBD 5, PSA 84.75, QED 0.34
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)ccc1O
InChIKey: HTYBVDQHQFOBFT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O
InChIKey: PKTWFFHSTPILMD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 454.57, ALogP 5.16, HBA 5, HBD 5, PSA 84.75, QED 0.21
Compound (SMILES): COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1cccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIKey: GYFAUZMSCNTVFO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.5, ALogP 3.5, HBA 6, HBD 5, PSA 93.98, QED 0.33
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: FYXBZOFYWHUPHB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.53, ALogP 3.89, HBA 6, HBD 5, PSA 93.98, QED 0.3
Compound (SMILES): CSc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: SAMMCBWSNUJQFF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.57, ALogP 4.22, HBA 6, HBD 5, PSA 84.75, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: RPBPDPNLDMMFDY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.55, ALogP 4.28, HBA 6, HBD 5, PSA 93.98, QED 0.29
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(O)cc3)cc2)ccc1O
InChIKey: XIVOSKGJDVTUBV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.47, ALogP 3.2, HBA 6, HBD 6, PSA 104.98, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Nc3ccc(F)cc3)cc2)ccc1O
InChIKey: QLAYVXFMJWOFJT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.46, ALogP 3.63, HBA 5, HBD 5, PSA 84.75, QED 0.36
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: IHDUMNORHVLGLK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.51, ALogP 3.28, HBA 7, HBD 5, PSA 111.05, QED 0.24
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIKey: CJOMMFVMZGNTNI-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.6, ALogP 5.17, HBA 6, HBD 5, PSA 93.98, QED 0.19
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 497.6, ALogP 5.25, HBA 6, HBD 5, PSA 102.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: LGFPFBZHAODPHC-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 521.62, ALogP 5.52, HBA 6, HBD 5, PSA 106.61, QED 0.16
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: HVGLTRLVWUDEJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.18, ALogP -0.4, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JLXXIHBBQZRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.62, ALogP 0.26, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O
InChIKey: QKVWIEXPHPPFNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.08, ALogP 0.37, HBA 4, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=C(NC(P(=O)(O)O)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: DZEUVTPRJSYTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.02, ALogP 0.82, HBA 3, HBD 5, PSA 144.16, QED 0.49
Compound (SMILES): O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UVNARDNPHQIFFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.06, ALogP 0.86, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZHULBIHONRXGPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.21, ALogP -0.09, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: JPGBTOAGOAJLCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.21, ALogP -0.39, HBA 5, HBD 5, PSA 170.46, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: YWLUKEMIKYQFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: NYHZYLUEWGHESJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: SZOCMHFDKYEXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.28, ALogP 1.27, HBA 4, HBD 5, PSA 161.23, QED 0.45
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O
InChIKey: PGZULCLASVMFOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.31, ALogP 1.33, HBA 5, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: QVQWZOSZWYYZDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.3, ALogP 1.28, HBA 5, HBD 5, PSA 170.46, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: OYDJNQORFHAAEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 452.27, ALogP 1.18, HBA 6, HBD 5, PSA 204.37, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: FXODSBFAYRIMIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 4.04, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: YTAMOLXXEXNVLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.55, ALogP 4.18, HBA 5, HBD 1, PSA 63.39, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1
InChIKey: AMRMOSRTGRJRGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.54, ALogP 4.29, HBA 4, HBD 1, PSA 39.6, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CC1CCN(Cc2ccccc2)CC1
InChIKey: CMDSWMANYVESRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.39, QED 0.52
Compound (SMILES): C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: AAHFVXABQPDRND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: MNJCTXPKVQZKIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 39.6, QED 0.48
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cc1onc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1C
InChIKey: GDDXUDHMUFTXTL-QDMKHBRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.47, ALogP 3.67, HBA 6, HBD 1, PSA 80.37, QED 0.67
Compound (SMILES): Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](Nc2n[nH]c4ccc(F)cc24)C3)c1Cl
InChIKey: BXFGFTSQWPRTPB-CLLJXQQHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.86, ALogP 3.34, HBA 5, HBD 2, PSA 78.84, QED 0.7
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCCC2)c2ccccc2n1
InChIKey: FAQNHPRUYWURCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as inhibition of serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.41, ALogP 3.28, HBA 5, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): COc1cc2c3c(cccc3n1)CN(CCCN1CCCCC1)C2=O
InChIKey: LVUVZVOZLPYXEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as inhibition of serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.44, ALogP 3.08, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1cc2c3c(cccc3n1)C(=O)N(CCCN1CCCCC1)C2=O
InChIKey: WYQZLFRGSYUBBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as inhibition of serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.42, ALogP 2.72, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): O=C1c2cc(Cl)nc3cccc(c23)CN1CCCN1CCCCC1
InChIKey: YQXDJIVGMVFVOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as effect on serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.86, ALogP 3.72, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C1c2cccc3nc(Cl)cc(c23)C(=O)N1CCCN1CCCCC1
InChIKey: XOULKJXGLCWCEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as inhibition of serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.84, ALogP 3.36, HBA 4, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1.Cl
InChIKey: QLZLBYYNMGQIAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at Rluc-tagged human 5HT4R expressed in human SH-SY5Y cells assessed as effect on serotonin-induced receptor/Gbeta1 coupling by BRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnco2)c(Cl)cc1Cl
InChIKey: MPADZPFPQSQMDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 294.12, ALogP 1.69, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): Cc1nnc(-c2cc(S(N)(=O)=O)c(Cl)cc2Cl)o1
InChIKey: BMNZWAGOSFRNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 308.15, ALogP 2, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)[nH]2)c(Cl)cc1Cl
InChIKey: MGDFMWCHBUBBBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.23, ALogP 3.09, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)[nH]2)c(Cl)cc1Cl
InChIKey: AYFNVXHJZPBGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.68, ALogP 3.75, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)o2)c(Cl)cc1Cl
InChIKey: WJEGQSIHYIMWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.23, ALogP 3.43, HBA 6, HBD 2, PSA 111.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: UDQBZJPMUAROSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.68, ALogP 4.09, HBA 6, HBD 2, PSA 111.11, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)c(Cl)cc1Cl
InChIKey: IBQJNNPDEPQPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: NFESGNOLEXZHKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.66, ALogP 4.01, HBA 5, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(-c3cc(S(N)(=O)=O)c(Cl)cc3Cl)o2)cc1
InChIKey: RHSREGDEJCLWFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)s2)c(Cl)cc1Cl
InChIKey: OIEGGOMMJONDCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.29, ALogP 3.83, HBA 5, HBD 1, PSA 85.94, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: FCDBJPWCYHNWFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: USAVLGKQKOQPNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.67, ALogP 3.94, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: JYFQGBDESBWRFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 439.3, ALogP 1.93, HBA 5, HBD 4, PSA 161.45, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: ACXGLSVXHSHQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.25, ALogP 2.96, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NOCc2ccccc2)c(Cl)cc1Cl
InChIKey: GRUFKSMDCIXQKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.25, ALogP 2.89, HBA 4, HBD 3, PSA 110.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: KDTDEGGSJQMILQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nn2ccc3ccccc32)c(Cl)cc1Cl
InChIKey: PGWLRTGRYZCONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 399.26, ALogP 3.37, HBA 4, HBD 3, PSA 106.22, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIKey: VYRYQYXOELMZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 411.31, ALogP 1.48, HBA 5, HBD 3, PSA 113.76, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)cc1Cl
InChIKey: NEOUNNBYXWJPAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.37, ALogP 2.72, HBA 6, HBD 2, PSA 114.2, QED 0.69