lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DYOKIDRFFUSPOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: DATBGKOSBYBFJB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 269.3, ALogP 2.49, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: DKHHIERUUWJRNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 3.12, HBA 3, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: CIEHEPXHQTWYBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 4.05, HBA 3, HBD 3, PSA 84.22, QED 0.77
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)C2CCNCC2)cc1
InChIKey: NUPFJQKBRBZDTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.41, ALogP 2.47, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: PMWXOISVNOISMN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: VEYAUFPLVRLTDY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccncc2)cc1
InChIKey: LYFLPSHLEVIVCY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: DHNPSRBEINOEMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C(=O)c1cccc(Nc2ccccc2C(N)=O)c1)c1ccccc1
InChIKey: IPOVTZRSZUTGDI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: OEBDSEAXBNZFKW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 345.4, ALogP 3.46, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: CZWCRBJNJNANNC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 3.8, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: NMPLIHLWBQWHSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C(=O)c1ccccc1)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: JHAZSTQMWVKAMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(NC(=O)Cc2ccccc2)c1
InChIKey: AEGGHNOOIXZHAA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 345.4, ALogP 3.71, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: VAUXJPGMNUGLAP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.73, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1
InChIKey: VVRUXFPJOVUDCV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Cc1ccccc1CCOc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: GVSZNKVRSPBGQH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): Cc1cccc(CCOc2cccc(Nc3ccccc3C(N)=O)c2)c1
InChIKey: OPMMERRBAZTGHH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): Cc1ccc(CCOc2cccc(Nc3ccccc3C(N)=O)c2)cc1
InChIKey: HNJNKSGGXJBIKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2C(F)(F)F)c1
InChIKey: RSRZESOZAMAJGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(C(F)(F)F)c2)c1
InChIKey: NWUVDEJCOTWQPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(C(F)(F)F)cc2)c1
InChIKey: FGPQOCSYDJFHFX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2F)c1
InChIKey: UZTNVXSAJKJZTL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(F)c2)c1
InChIKey: SAULHIDXVGCWSE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(F)cc2)c1
InChIKey: QAARKCUKBZCZML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2Cl)c1
InChIKey: VITIKAJJWSNJMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(Cl)c2)c1
InChIKey: UGUSYOXHGNXPGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(Cl)cc2)c1
InChIKey: GTYCYIWKXWVOBS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2Br)c1
InChIKey: PNYUJDPEJABEEX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(Br)c2)c1
InChIKey: HQTXGVAJNXABTR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(Br)cc2)c1
InChIKey: SIPNKDSZUJEFRI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: NKHABRQZQARSOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ZJEOOWHLNQLCFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: UHRDDHPBSKWWGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: KVVOUURXKOZNPC-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.5, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FLBUCJBVHOFOAQ-SANMLTNESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.52, ALogP 5.37, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: OSYQUGJWENSPMC-SANMLTNESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498.56, ALogP 5.86, HBA 5, HBD 2, PSA 93.21, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: HAYJQAKCFVJUMU-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.49, ALogP 4.7, HBA 4, HBD 3, PSA 106.34, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FPHDPRSFKKFTRE-DEOSSOPVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.6, ALogP 6.13, HBA 4, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: MMSCVGJDFKLQRH-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.48, ALogP 4.09, HBA 5, HBD 3, PSA 109, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1
InChIKey: WSKHJOJDBIXEBG-DEOSSOPVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 485.52, ALogP 4.48, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: UJVGQEDJZSEFCP-QFIPXVFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.54, ALogP 3.5, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): O=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccccn1
InChIKey: WVFJNTNBBZOWRT-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.48, ALogP 3.8, HBA 6, HBD 3, PSA 113.44, QED 0.36
Compound (SMILES): O=C(CO)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: CEJYQWUEJRODQA-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.42, ALogP 2.09, HBA 6, HBD 4, PSA 120.78, QED 0.44
Compound (SMILES): O=C(Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(O)CO
InChIKey: OATWERQKYPGQRR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by electrophysiological patch clamp assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 368.36, ALogP 2.97, HBA 5, HBD 3, PSA 91.68, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)NC2CC23CCN(c2ccccc2)CC3)c2ccccc12
InChIKey: YRSKXNMLVOESOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1cccc(-n2c(=O)c3c(c4c(N)ncnc42)CCCC3)c1
InChIKey: KXBVFZZUTIXYNO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.37, ALogP 2.25, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): Cc1ccc(O)cc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2
InChIKey: ZQQZSFIPDUAFMC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.37, ALogP 2.26, HBA 6, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): Cc1[nH]nc2ccnc(OC3CCCC3)c12
InChIKey: HGALVNDKPMQZCT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 217.27, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Br)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: HEFWIGRGDVKSTG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 assessed as production of PGE2 by cell based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.26, ALogP 3.09, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PPZACZHHARMQQU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 assessed as production of PGE2 by cell based assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 320.78, ALogP 2.59, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: MBAHGUNQNAJTLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 assessed as production of PGE2 by cell based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.81, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1O
InChIKey: RNPPCNASSDPHSJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 150.14, ALogP 0.57, HBA 3, HBD 2, PSA 58.02, QED 0.54
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1O
InChIKey: ALFVBOOQDNZAAL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1cccc2c1[nH]c(=O)n2O
InChIKey: VNDSIERCDSIXQS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): CCc1cccc2c1[nH]c(=O)n2O
InChIKey: MLZSIUBLUWKANP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.19, ALogP 1.13, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): COc1cccc2c1[nH]c(=O)n2O
InChIKey: HWINKOAWQWLCBL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 180.16, ALogP 0.58, HBA 4, HBD 2, PSA 67.25, QED 0.63
Compound (SMILES): O=c1[nH]c2c(Cc3ccccc3)cccc2n1O
InChIKey: RNOQXUGCKVNTPI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 2, PSA 58.02, QED 0.67
Compound (SMILES): CCOc1cccc2c1[nH]c(=O)n2O
InChIKey: JBWRJBIREVUITB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.19, ALogP 0.97, HBA 4, HBD 2, PSA 67.25, QED 0.7
Compound (SMILES): CC(C)c1cccc2c1[nH]c(=O)n2O
InChIKey: YQOBAVYEIMLOBN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 1.69, HBA 3, HBD 2, PSA 58.02, QED 0.68
Compound (SMILES): CCCc1cccc2c1[nH]c(=O)n2O
InChIKey: YDGNEUAJYIQHDZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 192.22, ALogP 1.52, HBA 3, HBD 2, PSA 58.02, QED 0.71
Compound (SMILES): CCC(C)c1cccc2c1[nH]c(=O)n2O
InChIKey: FLWGVFBGHLFUFA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.25, ALogP 2.08, HBA 3, HBD 2, PSA 58.02, QED 0.74
Compound (SMILES): Cc1ccc2c([nH]c(=O)n2O)c1C
InChIKey: CWDIWBOCJFCBIJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 178.19, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): Cc1c(F)ccc2c1[nH]c(=O)n2O
InChIKey: WRQLISMCPOTYSO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2c3c(ccc2n1O)CCO3
InChIKey: CFZHBOBZIMSELS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 192.17, ALogP 0.5, HBA 4, HBD 2, PSA 67.25, QED 0.6
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)n(O)c2c1
InChIKey: VEOOGZZBQWNLSL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 178.19, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2c(F)cc(F)cc2n1O
InChIKey: SIXWFQDVMSRKGD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1O
InChIKey: RKNTXYLPUYAYST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2O
InChIKey: AEYJCQAMKNGBTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2cc(F)c(F)cc2n1O
InChIKey: INIVKKDTSCXPTL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): Cc1cc2[nH]c(=O)n(O)c2cc1F
InChIKey: AYIUZYZOWYNFAQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cc3c(cc2n1O)CCC3
InChIKey: GVFVYWRDAAPOAV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 1.06, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1O
InChIKey: ZCSJDFBWSBTWPV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1O
InChIKey: LBDQJXQGRXBWPV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 184.58, ALogP 1.22, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(=O)n(O)c2c1
InChIKey: MMNAVWDZAQBPQQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(F)c(F)c2n1O
InChIKey: JITGFHCMKAXFHK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc3c(c2n1O)CCC3
InChIKey: WYKOXCFXCGYDJJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 1.06, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: GZIUGYGQNRNHAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 432.61, ALogP 4.27, HBA 4, HBD 2, PSA 45.74, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YXOJSZBNFOORSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 480.68, ALogP 3.62, HBA 6, HBD 2, PSA 81.49, QED 0.51
Compound (SMILES): CCCN(CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: HFGNKYGWNOCWPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 494.71, ALogP 4.01, HBA 6, HBD 2, PSA 81.49, QED 0.44
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccc(O)cc23)CC1)C1CCc2nc(N)sc2C1
InChIKey: WKYPBWJCTXFZPX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 482.65, ALogP 2.94, HBA 7, HBD 3, PSA 101.72, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YZWDIMZALKFOTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 452.67, ALogP 3.59, HBA 6, HBD 2, PSA 64.42, QED 0.55
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: ONEJEIKQLAZPNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 504.61, ALogP 4.13, HBA 7, HBD 2, PSA 90.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JBTVGJQDISQGLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.62, ALogP 3.99, HBA 7, HBD 2, PSA 90.4, QED 0.44
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YEOXTSXBPMKEQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 487.61, ALogP 3.39, HBA 8, HBD 2, PSA 103.29, QED 0.44
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: SQGDUMWGWUGDIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.57, ALogP 1.88, HBA 10, HBD 2, PSA 126.41, QED 0.58
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCOCC3)ccc2n1
InChIKey: WWKWKMNWCVHWGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.5, ALogP 2.98, HBA 7, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): OCc1ccc2nc(-c3c(F)ccc4[nH]ccc34)nc(N3CCOCC3)c2n1
InChIKey: GILXWCHQBOQUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.4, ALogP 2.64, HBA 6, HBD 2, PSA 87.16, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: UXSZQAREHZDIJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CPDXPKUSKNZCQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3N)cc1CC2
InChIKey: GNSXPHIFEOSWHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.4, ALogP 4.49, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3OC)cc1CC2
InChIKey: DHBCQHMBVNVVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.43, ALogP 4.78, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3Cl)cc1CC2
InChIKey: CKMOSVVHCJYVNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.84, ALogP 5.42, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3C(F)(F)F)cc1CC2
InChIKey: KINZTRDZXQTGRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 397.4, ALogP 5.79, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3F)cc1CC2
InChIKey: ROHHNGRYFKKRPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.39, ALogP 4.91, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2
InChIKey: ZKKJANWJOBRXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 4.77, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3Cl)cc1CC2
InChIKey: AYSSSXHIRGLQTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 381.83, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3C)cc1CC2
InChIKey: AUYHONMIZAPISB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 361.42, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C(F)(F)F)cc3N)cc1CC2
InChIKey: NAEPTEWDUWXRDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 412.41, ALogP 5.37, HBA 4, HBD 2, PSA 64.35, QED 0.57