lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCC4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: FMNRVMDQAIHBQK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.15, ALogP 8.03, HBA 5, HBD 2, PSA 70.9, QED 0.24
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCC4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)c(NC(C)C)n2c1
InChIKey: GFELBPBQLAXXRY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in Escherichia coli using 3-phenyl-cyano(6-methoxy-2-naphthalenyl)methylester-2-oxiraneacetic acid as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 532.09, ALogP 7.11, HBA 5, HBD 2, PSA 70.9, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: WADSTQPPRBFDRC-RUDMXATFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: XSGGJVXCEQZANP-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: SBHIDPHFTJXXDA-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1674.81 nM (pChEMBL 5.78000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: KEKJEZHUSREKBJ-BJMVGYQFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: JAWRIGQGECSYFZ-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: IMHFDXPRVKWYLM-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1724.94 nM (pChEMBL 5.760000228881836)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: JYPMYOZVAOWZEW-JXMROGBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1F
InChIKey: QCDWMGBNZNDWIQ-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(F)c1
InChIKey: FTPPVEIEMOLRCH-BQYQJAHWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1867.71 nM (pChEMBL 5.730000019073486)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(F)cc1
InChIKey: LEZHWFABXKSTPU-RUDMXATFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1Cl
InChIKey: OMUJIZDFZQJYDG-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZUIGXVNOJCSKAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)c(Cl)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PAYFRWUVNIKPAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 484.99, ALogP 6.26, HBA 5, HBD 2, PSA 74.27, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)c(F)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GNSVBVCNDNNDOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.53, ALogP 5.74, HBA 5, HBD 2, PSA 74.27, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(N)nccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RRUFIJJHNROCPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 92.95, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRIAZGAMFQCINI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.37, ALogP 6.05, HBA 4, HBD 1, PSA 54.04, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NARRGMMZZFHNIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.6, ALogP 6.56, HBA 6, HBD 2, PSA 74.27, QED 0.23
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c([C@@H](O)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NARRGMMZZFHNIL-AREMUKBSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.6, ALogP 6.56, HBA 6, HBD 2, PSA 74.27, QED 0.23
Compound (SMILES): CCCSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIKey: NLYBWVPTNPCBDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 514.72, ALogP 7.46, HBA 6, HBD 1, PSA 54.04, QED 0.2
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4ccc(O)cc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KVDLBJBQNAXWKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)cccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: YWRJKORZQLKNOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1
InChIKey: VVPCRKVUSARVSE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: ZRCVCVJPVIGDRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: DXRJQXFJLLMHKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1cccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)c1
InChIKey: UWKWBKBYAWOFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: QEWZMNOGZNLSCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: IEJQTMUBLSCUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
InChIKey: QLLMBUSGLORSMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: FSNDGRHHDDSDIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1
InChIKey: AQOZIRPXVMQDOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): Nc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: WPAWKHWQSURIPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 391.46, ALogP 3.27, HBA 6, HBD 3, PSA 123.99, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: KKMBIRFSXYZYDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 4.99, HBA 5, HBD 2, PSA 97.97, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: XVWHALYHZNAWMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 455.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.52, ALogP 2.34, HBA 7, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1S(N)(=O)=O
InChIKey: VGWGODQLJSCOSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Cl)cc([N+](=O)[O-])c1
InChIKey: FWZGFTNKAIJZFG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 570.71, ALogP 6, HBA 7, HBD 1, PSA 111.66, QED 0.23
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccccc1C(=O)O
InChIKey: JWRBFFSZTUUWBN-CYVLTUHYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.32, ALogP 2.48, HBA 7, HBD 2, PSA 137.5, QED 0.61
Compound (SMILES): CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1OCC(=O)O
InChIKey: QKNOXQBHHBFRFU-VGOFMYFVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.13, ALogP 5.03, HBA 4, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: FXFPEOOWHLDTFL-RWPZCVJISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.35, ALogP 5.38, HBA 6, HBD 2, PSA 122.93, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCc4ccccc4C3)nc2)n1
InChIKey: DQWQYWWHMKSECE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at mouse androgen receptor assessed as inhibition of transactivation after 24 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.42, ALogP 3.6, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIKey: XESNEHWISAPTLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at mouse androgen receptor assessed as inhibition of transactivation after 24 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.62, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): CCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIKey: IVTQRCDGEGHRJA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at mouse androgen receptor assessed as inhibition of transactivation after 24 hrs by cell-based luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.47, ALogP 4, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: QHWMIGPLLWYRIR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 338.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.85, ALogP 3.7, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIKey: YLYUXVJVGYRALA-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.43, ALogP 4.59, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIKey: BFTSQLRGEOKCJS-RYUDHWBXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 246.38, ALogP 2.45, HBA 3, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIKey: UJSSSFNGQWZNEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.4, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-CPNJWEJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(NO)c1cccc(F)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: BEZJPBNIFWANDL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.42, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HKNGYNANSVUQRE-MDWZMJQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WFKLLUHEUUFMSI-MDWZMJQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: DMEDOIYACSTDCK-XYOKQWHBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1382.76
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: ZJUVQSFIBQMCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 V106A mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): Cc1c(C(NN2CCCCC2)C(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: XENHCPDEKWZGNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 517.81, ALogP 7.4, HBA 4, HBD 1, PSA 33.09, QED 0.38
Compound (SMILES): Cc1c(/C(F)=C\C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LKRWWJBMACSWHN-FYJGNVAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.81, ALogP 8.7, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1c(/C(F)=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LKRWWJBMACSWHN-BKUYFWCQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 463.81, ALogP 8.7, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): Cc1c(C(O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SAWBLEZJQLDKMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.84, ALogP 7.81, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): Cc1c(C(=O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XMPCPPFFIBUKLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from CB1 receptor in CD1 mouse brain membrane without cerebellum by liquid scintillation counting analysis
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.82, ALogP 7.96, HBA 3, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(O)cc3O)s2)cc1
InChIKey: VPIWBAQUZNZAAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.34, ALogP 3.29, HBA 6, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: ACIGSJRBBBHKIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 330.37, ALogP 3.3, HBA 7, HBD 2, PSA 84.7, QED 0.76
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)s2)c(O)c1
InChIKey: WCWJMCVRJVZEQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.31, ALogP 2.69, HBA 7, HBD 4, PSA 106.7, QED 0.54
Compound (SMILES): Nc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: OUYOREWJDHTKEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 285.33, ALogP 2.87, HBA 6, HBD 3, PSA 92.26, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(O)cc2O)s1
InChIKey: YNBINMFGXHGNKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 315.31, ALogP 3.19, HBA 7, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: PAJJDXNZWMLNFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.31, ALogP 3.19, HBA 7, HBD 2, PSA 109.38, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.O
InChIKey: HLJIZAKUNCTCQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: LUUBFKSVLSVPHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.34, ALogP 3.59, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(O)c1
InChIKey: PBCQAAJDSLTJNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.31, ALogP 4.3, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1
InChIKey: MJKXTXVMNWICJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10 mins by Ellman method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 300.34, ALogP 3.29, HBA 6, HBD 2, PSA 75.47, QED 0.78
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)cc1
InChIKey: UVJIXQFNEQVNDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.84, ALogP 5.21, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: VJQBMSSVRPHXIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.21, ALogP 4.74, HBA 4, HBD 3, PSA 79.62, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: AWTDSPKSEWBWCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 362.19, ALogP 4.88, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): COc1cccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)c1
InChIKey: WAXJONPSDKJXDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as inhibition of EGF-induced tyrosine phosphorylation incubated for 60 mins prior to EGF-activation measured 10 mins by ELISA
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 339.79, ALogP 4.1, HBA 5, HBD 3, PSA 88.85, QED 0.52
Compound (SMILES): CC(C)c1ccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4cccc(Cl)c4c23)cc1
InChIKey: OWTAPYYEOHRLCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 435.96, ALogP 6.62, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(Cl)cc2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: AKMYYMMBISZQDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 428.32, ALogP 6.15, HBA 4, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2cccc(F)c2)c2c(n1)[nH]c1cccc(Cl)c12
InChIKey: PEJVLEHFOXMTEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 411.87, ALogP 5.63, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: IGNCTIUFLBYWPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 3.69, HBA 5, HBD 1, PSA 68.53, QED 0.55
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WAFVBZHIHSRFIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 3.8, HBA 5, HBD 1, PSA 68.53, QED 0.54
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HUZGFAKPICJERB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LGEVLTJETXTQSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IIFFGAKIUNZWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.62, HBA 7, HBD 0, PSA 100.67, QED 0.27
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IPXDLSQHFQLZKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FRGVUXUFLCQOPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as reduction in LPS-induced PGE2 generation pre-treated prior to LPS-challenge
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: KSZXIHQTTAVFLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.49, ALogP 3.9, HBA 7, HBD 0, PSA 100.67, QED 0.25
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: RBILWSWOVJYNHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 4.01, HBA 7, HBD 0, PSA 100.67, QED 0.24
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QHWLRGSKZMWYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZRSXGYXDZFHAOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: BXMYDSKKAKYONI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 3.41, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGGOOAHZHNRLIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of arachidonic acid-induced COX1 activity in mouse J774 cells assessed as decrease in PGE2 levels incubated for 15 mins prior to arachidonic acid-challenge measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LNSVFPNEGUVNHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as reduction in LPS-induced PGE2 generation pre-treated prior to LPS-challenge
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Oc1ccc([C@@H]2C[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)c3c(O)cc(O)cc3O2)cc1
InChIKey: FWNROEJRQURIKY-VGGRNRAKSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to recombinant PIGF1 (unknown origin) measured for 60 seconds by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.53, ALogP 4.61, HBA 9, HBD 7, PSA 160.07, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
InChIKey: WCWNXHJYVSNEHQ-YLJYHZDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.4, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.81
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-UYAOXDASSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor (unknown origin) transfected in CHO cell membranes assessed as increase in cAMP level after 8 mins by flash plate assay in presence of dopamine
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82