lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIKey: WGCPVOVIIPOPSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: WHZALKOISDRHIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CCCNc1c(C(=O)OCCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: WDOUIWVVHIIBTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: VHYRCGIELIZFFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.92, ALogP 4.58, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: OYYJEIHUJRNSJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.92, ALogP 3.81, HBA 7, HBD 0, PSA 69.48, QED 0.42
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: BNMWLSCYWFHYNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.95, ALogP 5.59, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): CCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: RNNSPCFXKYKMIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: NJHBCELTHBZYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 7503 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.89, ALogP 4.55, HBA 6, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CCCNc1c(C(=O)OC(C)C)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: JBUPWXCSOPLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: MDXCXXDYIGJXGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.92, ALogP 4.58, HBA 6, HBD 0, PSA 60.25, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: KNKIEBBPCJIPRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.92, ALogP 3.81, HBA 7, HBD 0, PSA 69.48, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: NNKDBZVVMRFHBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.95, ALogP 5.59, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: WZNHLZHFIRHRJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.98, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): Cc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: YSKPNHYKNAVNFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.01, ALogP 5.94, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)cnc3c12
InChIKey: GFRITIGCXFXWSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 391.28, ALogP 4.37, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIKey: LALUZJQFRGXURK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 38.99 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.41, ALogP 2.46, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccccc1
InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 187.2, ALogP 1.11, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cn[nH]c5c4)cnc3c12
InChIKey: XQYCBNLGAYCTLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 362.42, ALogP 2.94, HBA 7, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CCc1ccccc1-n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: UTRYCWQCSOJNAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1
InChIKey: IIRGOGGQTCHRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
InChIKey: AVJJIBOWEKYOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 281.19 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.42, ALogP 3.12, HBA 6, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): O=C1CSC(=S)N1
InChIKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 133.2, ALogP 0.13, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCCc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: BDERYSXUUIVLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)c1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: YPUQYQDIGYVJSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.47, ALogP 4.18, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(C)(C)C)cc4)cnc3c12
InChIKey: JAMWASXNGUMPKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.5, ALogP 4.36, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CC5)cc4)cnc3c12
InChIKey: KPZFXWLIJHOOKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.46, ALogP 3.94, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C5CCCCC5)cc4)cnc3c12
InChIKey: IHBSSYLSJQTOND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.54, ALogP 5.11, HBA 6, HBD 0, PSA 51.02, QED 0.48
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CC4)cnc3c12
InChIKey: JPVQCDSYIVAGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 632.41 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.36, ALogP 2.41, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCC4)cnc3c12
InChIKey: FDZNYNFSJCNPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 167.11 nM (pChEMBL 6.78000020980835)
Descriptors: MW 300.39, ALogP 2.8, HBA 6, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIKey: XGWUUIBWCCASNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.44, ALogP 3.58, HBA 6, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CC1CCCCC1n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: DJZFVYFKKWLWNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)C1
InChIKey: ZAFIKJPXKKFWNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CC1CCC(n2cnc3c(sc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: YYVZSQMPPRXPRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.47, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C45CC6CC(CC(C6)C4)C5)cnc3c12
InChIKey: AKQCXZGTHURUGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.52, ALogP 4, HBA 6, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): CCC(CC)n1cnc2c(sc3nccc(N(C)C)c32)c1=O
InChIKey: FRCKBMVHIZYZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.43, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(CC4CCCC4)cnc3c12
InChIKey: PQUPYDFGJIHRPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.26, HBA 6, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: TUKBLRJBXIQJPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)nnc3c12
InChIKey: FHPVPCRSNMYQFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.46, ALogP 3.36, HBA 7, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CCc1ccc(-n2c(C)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GRTPVLUWVUWRRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.47, ALogP 3.93, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-NCQVFETRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1061.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IWPZSQYTMKMNRX-POSKKVNKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-UEZGWKIOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: RULUWBKLLNAQIL-CKJQSHBDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1047.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VXLUBANOZQJZFE-QVKHRKAHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: RULUWBKLLNAQIL-KVNHVDLWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1047.23
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4O)cnc3c12
InChIKey: NDRXDYBNXCRHJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 338.39, ALogP 2.77, HBA 7, HBD 1, PSA 71.25, QED 0.61
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: BHOLPZFHFOLKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 3.2, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: PCDABTQQAJSLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 356.84, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: LDFBJCFKLBQRJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat cortex mGluR5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.29, ALogP 3.82, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1
InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 97.07, ALogP -0.8, HBA 2, HBD 1, PSA 46.17, QED 0.4
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: BHDZUAZIRRYQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 31.99 nM (pChEMBL 7.5)
Descriptors: MW 390.39, ALogP 4.08, HBA 6, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c(C)c1
InChIKey: OIFRIFPZTMMMSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.45, ALogP 3.68, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIKey: LPWKFUVWWQYLOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.42, ALogP 3.37, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1ccc(O)c(N)c1
InChIKey: ZMXYNJXDULEQCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(O)cc1
InChIKey: DIRCLGLKRZLKHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 173.19, ALogP 0.04, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CC)c43)c2=O)cc1
InChIKey: IPMMMSQQYJZTAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.47, ALogP 4.01, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCOC)c43)c2=O)cc1
InChIKey: ITQCYVNOJRCWRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.5, ALogP 3.64, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(N5CCC5)c43)c2=O)cc1
InChIKey: FDIVPHCBJYDOLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 3.77, HBA 6, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC5CC5)c43)c2=O)cc1
InChIKey: KZZRMKCDXGJHJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC#N)c43)c2=O)cc1
InChIKey: MYPJFABQXKXTLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.43, ALogP 3.49, HBA 7, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NCC(F)(F)F)c43)c2=O)cc1
InChIKey: HVNDCFLLFFZJIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.42, ALogP 4.53, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc(NC)c43)c2=O)cc1
InChIKey: VQAOBNKKATVAHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4nccc([N+](C)(C)[O-])c43)c2=O)cc1
InChIKey: FJYPFLTUEXXIGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.45, ALogP 3.62, HBA 6, HBD 0, PSA 70.84, QED 0.41
Compound (SMILES): Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CN(C)c1cccc(O)c1
InChIKey: MESJRHHDBDCQTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 137.18, ALogP 1.46, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: FCGKUUOTWLWJHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.33, ALogP 3.9, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): CCc1ccc(-n2c(CC)nc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: GTWDLILEKFSCOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.5, ALogP 4.19, HBA 6, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCCCc1nc2c(sc3nccc(N(C)C)c32)c(=O)n1-c1ccc(CC)cc1
InChIKey: VYUFFNORDHWOJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 406.56, ALogP 4.97, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCc1ccc(-n2cnc3c(oc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: RMIXADNMIFYCBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.16, HBA 6, HBD 0, PSA 64.16, QED 0.58
Compound (SMILES): CC1CCC(n2cnc3c(oc4nccc(N(C)C)c43)c2=O)CC1
InChIKey: OYLCIUHGUBNPFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.4, ALogP 3.35, HBA 6, HBD 0, PSA 64.16, QED 0.72
Compound (SMILES): CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C
InChIKey: ZOIAPLVBZQQHCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in IL1beta-induced human A549 cells using arachidonic acid as substrate assessed as 6-keto PGF1a formation preincubated for 10 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.44, ALogP 3.64, HBA 7, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4cccc(N(C)C)c43)c2=O)cc1
InChIKey: PNYBDVUFMGSQSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CCc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1
InChIKey: VGKJRODLXOFOHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 350.45, ALogP 3.62, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): Oc1ccc(CSCc2ccc(O)cc2)cc1
InChIKey: OEISQDWSEZCYNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat brain striatum
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 246.33, ALogP 3.53, HBA 3, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGVIXKXYLBAZND-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.37, ALogP -0.24, HBA 10, HBD 5, PSA 145.78, QED 0.41
Compound (SMILES): N=C(N)NN
InChIKey: HAMNKKUPIHEESI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from human DLD-1 cells.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(CN6CCOCC6)cc5)c4)n[nH]c2-3)CC1
InChIKey: XFSWVFWSCPXANG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 579.77, ALogP 4.72, HBA 7, HBD 1, PSA 56.86, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)s4)n[nH]c2-3)CC1
InChIKey: WYZQHQXTFISUNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): NC(=O)N1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: PHARFBJIMJNWJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.64, ALogP 4.34, HBA 5, HBD 2, PSA 87.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cc(C#CCOc5ccccc5)cs4)n[nH]c2-3)CC1
InChIKey: HPWFYJJFNASZPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1=O
InChIKey: SRMUFZVEAUTYTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1
InChIKey: ZEIWUNUWVFDQSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.62, ALogP 4.41, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1
InChIKey: UZPBJXPCUQTFPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: DHIIDVRCCRSUHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.62, ALogP 4.53, HBA 5, HBD 1, PSA 61.46, QED 0.37
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1
InChIKey: TZPYWYLKGBZDHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.64, ALogP 5.65, HBA 5, HBD 1, PSA 41.15, QED 0.34
Compound (SMILES): CC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: BOUXCDDYKRZYGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.54, ALogP 3.83, HBA 4, HBD 1, PSA 35.16, QED 0.54
Compound (SMILES): CCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: UGWHGJOPTDAWEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR kinase by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.59, ALogP 4.61, HBA 4, HBD 1, PSA 35.16, QED 0.49
Compound (SMILES): COCCOc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: CTPJMBYPSFIMAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.54, ALogP 5.17, HBA 5, HBD 1, PSA 56.37, QED 0.28
Compound (SMILES): CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2
InChIKey: JXRNOMQKAQYKAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.57, ALogP 4.61, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCO)c4)n[nH]c2-3)CC1
InChIKey: VCMXVHQEQPEFNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.57, ALogP 3.19, HBA 5, HBD 2, PSA 55.39, QED 0.5
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnc4)ccc2-3)cs1)COc1ccccc1
InChIKey: SKZURSUEKLJOJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.55, ALogP 5.38, HBA 5, HBD 1, PSA 55.73, QED 0.36
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1
InChIKey: VAPFCCHAGLSDMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 448.55, ALogP 5.38, HBA 5, HBD 1, PSA 55.73, QED 0.36
Compound (SMILES): COCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: DIPDQCKJSSRYPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.57, ALogP 3.45, HBA 5, HBD 1, PSA 44.39, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IKQDNABGYXYVTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 494.66, ALogP 5.28, HBA 5, HBD 1, PSA 44.39, QED 0.26
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1
InChIKey: IVERCIRCDDKTSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1
InChIKey: FYAAXXKZZZOCHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5Cl)c4)n[nH]c2-3)CC1
InChIKey: IQWDSXALWDOBBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccc(Cl)c5)c4)n[nH]c2-3)CC1
InChIKey: ISTDZFSLGBFOSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC(N)=O)c4)n[nH]c2-3)CC1
InChIKey: RJFVEFUCGKXISK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 2.31, HBA 6, HBD 2, PSA 87.48, QED 0.34
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: RCYHOLUDUHCVPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccc(Cl)cc5)c4)n[nH]c2-3)CC1
InChIKey: FGFJRXLUHTZULT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.08, ALogP 5.54, HBA 5, HBD 1, PSA 44.39, QED 0.31
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)cs1
InChIKey: BFOAUCMLYYUSJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.62, ALogP 3.47, HBA 6, HBD 1, PSA 53.62, QED 0.34
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1
InChIKey: ZQAAOPZGDVVWQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): Cc1ccc(OCC#Cc2cc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)cs2)cc1C
InChIKey: WONXMHQMFAYOEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.69, ALogP 5.5, HBA 5, HBD 1, PSA 44.39, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5cccnc5)c4)n[nH]c2-3)CC1
InChIKey: KOVQOPFMQNTHLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.63, ALogP 4.28, HBA 6, HBD 1, PSA 57.28, QED 0.38
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: IAUVKJCDBROOOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 478.67, ALogP 5.44, HBA 4, HBD 1, PSA 35.16, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: XLFRQLJIJDYJDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.65, ALogP 4.92, HBA 5, HBD 2, PSA 47.19, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MSCSBWUJPPGNKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.66, ALogP 4.24, HBA 5, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNS(=O)(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: ZYTYSRROLBLFDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 543.72, ALogP 3.79, HBA 6, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNC(=O)Oc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: FYSQKPRMNIHYDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 523.66, ALogP 4.6, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: HGFXSKQDBRUULO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 14735 nM (pChEMBL 4.829999923706055)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31