lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FBMBOYIAABAHBY-CRQDCTOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1317.77
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: VSKWERSNNUNXQX-QOUUKBQPSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1315.79
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LURNCMWQTJHIKY-FEVLCNIXSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1329.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: WZEWJNQACDFAJM-AKJITINHSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1343.85
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC#N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AOJSPTDRNYDUQW-KSISVUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1227.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC#N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JXGPCIFTVXIJMH-VNHFGJPGSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1241.67
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NXOCQSCDLIQYIV-WSLSKZGMSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1217.65
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: BHDHIARYCQASQQ-KSISVUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1231.68
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CFZGCDHAFXNPIA-VNHFGJPGSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1245.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GBAVOQOMIYSWGW-JHWHNHJXSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1259.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JHDKMJRBYZAZFR-SIGFPMBQSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1245.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HFDMYHJKNGVKIE-LBPKNPAYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1259.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AGLUDUFTKVGATK-XNVTVEHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1273.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NTCNSGCBWAFMKR-SLLSXFAUSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1287.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SRXFGKMXZMEZJK-JSWFPZAHSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1273.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CAMBTDVLDLKKLD-VRTQZOCDSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 1287.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ABRYBDDKUCSTFO-KRSXXQRDSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1301.81
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PTAMDDBGJFEMQE-NIIRDHPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to cyclophilin B by ELISA
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1315.84
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AQHMBDAHQGYLIU-XNFHFXFQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1321.82
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccc(O)c1
InChIKey: JLTWETSIZOXFEN-SSZFMOIBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 1.98, HBA 3, HBD 3, PSA 70.64, QED 0.45
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cccc(Br)c1
InChIKey: ZDBKSZKTCPOBFR-LGMDPLHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.24, ALogP 2.74, HBA 3, HBD 3, PSA 70.64, QED 0.45
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: ZGOLNEGJSWABJV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N(CCO)CCO)C[C@@H]1c1ccc(F)cc1
InChIKey: HVUWPNYSILBPFH-PKTZIBPZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 607.57, ALogP 4.47, HBA 4, HBD 2, PSA 84.32, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: MUTUVLXBJKMVKT-RPBOFIJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 630.6, ALogP 5.35, HBA 3, HBD 0, PSA 64.17, QED 0.43
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1
InChIKey: KFKDZZIVWULHSW-RPWUZVMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 666.66, ALogP 4.76, HBA 4, HBD 0, PSA 81.24, QED 0.43
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccs1
InChIKey: BIJPAYLETJIPNE-KAMYIIQDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 2.33, HBA 3, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1sccc1Br
InChIKey: USHGMXGGRQMWTI-YBEGLDIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(Br)cs1
InChIKey: BXOGHBAVDYTIQI-WJDWOHSUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LANNZQCALHSARO-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 646.06, ALogP 7.49, HBA 5, HBD 1, PSA 60.03, QED 0.2
Compound (SMILES): CNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: CUTKYKYSCGXEOF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 645.07, ALogP 7.06, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: VKUUNUNXIVLQGO-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 631.04, ALogP 7.02, HBA 5, HBD 2, PSA 62.83, QED 0.21
Compound (SMILES): CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: GETZVQZESTVPJG-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 645.07, ALogP 7.41, HBA 5, HBD 2, PSA 62.83, QED 0.19
Compound (SMILES): CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: KXNILSUQHBEFOR-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 659.1, ALogP 7.45, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: XSXZYRYZCOSQCP-JSOSNVBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 671.11, ALogP 7.59, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: HQUBELNKAYGYNB-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 695.08, ALogP 7.69, HBA 5, HBD 2, PSA 62.83, QED 0.16
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: MNELPRYAPHNIFL-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 657.08, ALogP 7.55, HBA 5, HBD 2, PSA 62.83, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCCF)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: LDHQAYBINPIZLI-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 663.06, ALogP 7.36, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: WSBCYTMHZZVDOP-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 681.05, ALogP 7.65, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YTMFZHXRZWNDFQ-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OBZVMSKEVPNTKM-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: VETZEDDIBGTLQT-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 741.08, ALogP 7.91, HBA 5, HBD 2, PSA 79.9, QED 0.16
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)COC(C)(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: OBOZEGCBQIGQOO-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 745.19, ALogP 7.77, HBA 6, HBD 2, PSA 89.13, QED 0.15
Compound (SMILES): CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: TVMDRXNOEWPGJS-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: SJSGQQBOEMCRGY-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 659.05, ALogP 6.93, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FWJNQLUVJYSKHC-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 659.05, ALogP 6.59, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): CCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UTYQSDDNHNQDOZ-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 673.08, ALogP 7.32, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CC(=O)NC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: NGXOTJYIJHGGPZ-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 685.09, ALogP 7.12, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)C4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: PEYSYYWOEPQTDT-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 685.09, ALogP 7.32, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: GEBGDXKEDPYHHN-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.05, ALogP 7.87, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): CNC(=O)OCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YPXANVFPIODKKT-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 675.05, ALogP 7.15, HBA 6, HBD 2, PSA 89.13, QED 0.2
Compound (SMILES): COC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: DXIHHYGCYWJWCF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 689.08, ALogP 7.2, HBA 6, HBD 2, PSA 89.13, QED 0.18
Compound (SMILES): CNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FYSLFQAQQSPKHF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 689.08, ALogP 7.2, HBA 6, HBD 2, PSA 89.13, QED 0.18
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LUCJQRCTXXOATA-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 675.05, ALogP 7.15, HBA 6, HBD 2, PSA 89.13, QED 0.2
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1
InChIKey: SVSUEWKNQNMUNQ-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 661.07, ALogP 7.27, HBA 6, HBD 1, PSA 72.92, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: XRZNDNRJEXKCKQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 677.07, ALogP 6.51, HBA 6, HBD 1, PSA 86.97, QED 0.12
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: XQJYPYVXYANJRR-MYVCOICNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 662.05, ALogP 6.59, HBA 6, HBD 2, PSA 80.26, QED 0.2
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1
InChIKey: JQBFVGQINSZSAW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 658.07, ALogP 7.93, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(Br)s1
InChIKey: BUJQKGXWSMKWFS-WJDWOHSUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccnc1
InChIKey: KSVYKFBCJYKHAN-VBKFSLOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 1.67, HBA 3, HBD 2, PSA 63.3, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: DPTPEKAUCAAQNG-ATVHPVEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.23, ALogP 2.43, HBA 3, HBD 2, PSA 63.3, QED 0.51
Compound (SMILES): NCc1cn(-c2ccccc2)nn1
InChIKey: LHCAALSSPCHRFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrofluorimetry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 174.21, ALogP 0.73, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): NCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: WDGAJUXKPLCOPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrofluorimetry
Measurement: IC50 = 19620 nM (pChEMBL 4.710000038146973)
Descriptors: MW 218.22, ALogP 0.42, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): NCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIKey: VEQOLGASMZQMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrofluorimetry
Measurement: IC50 = 62070 nM (pChEMBL 4.210000038146973)
Descriptors: MW 218.22, ALogP 0.42, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): NC(=S)N/N=C/c1cccc(Cl)c1
InChIKey: IPKPBBJJLUBSAV-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)nc1)c1cccc(Br)c1
InChIKey: CBJRYFKKNQECIH-PDGQHHTCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.13, ALogP 3.19, HBA 3, HBD 2, PSA 63.3, QED 0.35
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccnc1Br
InChIKey: OGPDFJNSFRYNBX-WQRHYEAKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.13, ALogP 3.19, HBA 3, HBD 2, PSA 63.3, QED 0.35
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)C1CCCCC1
InChIKey: CAMVZPHKIXOFJK-GHRIWEEISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.29, ALogP 3.57, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): OCCNc1ncnc2sc3c(c12)CCCC3
InChIKey: ROVQPWBLPZTSHA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 1.97, HBA 5, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: GFFWLUQHUNXNNR-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 661.07, ALogP 7.27, HBA 6, HBD 1, PSA 72.92, QED 0.18
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: PGSRKJVMAOWDEC-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 647.04, ALogP 6.88, HBA 6, HBD 1, PSA 72.92, QED 0.2
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: XLGOYEKHMOPYTH-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 674.07, ALogP 6.37, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cn2)c(Cl)c1
InChIKey: GZQYUIFEHOFDNJ-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 728.04, ALogP 7.26, HBA 6, HBD 2, PSA 92.79, QED 0.18
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: XYLTVVBRHCPAHD-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 676.04, ALogP 6.55, HBA 7, HBD 2, PSA 102.02, QED 0.21
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
InChIKey: GPRLYCHBUQXMSR-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 662.06, ALogP 6.67, HBA 7, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: QFAZSNXTORHKQD-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 678.06, ALogP 5.9, HBA 7, HBD 1, PSA 99.86, QED 0.13
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: WKHIDHNNVJPHCG-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 697.61, ALogP 7.07, HBA 6, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: BIWLWXCWEBBLDR-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 684.61, ALogP 7.97, HBA 6, HBD 1, PSA 76.83, QED 0.11
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: KHSXQDCDBJMHDO-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 699.58, ALogP 7.25, HBA 7, HBD 2, PSA 105.93, QED 0.16
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)cn1
InChIKey: JDFZHZWLKIKACK-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 685.6, ALogP 7.36, HBA 7, HBD 1, PSA 89.72, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: VRGWNMGTTZRHNU-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 701.6, ALogP 6.6, HBA 7, HBD 1, PSA 103.77, QED 0.07
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIKey: NWBHPVPAOTWCAU-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 671.57, ALogP 6.97, HBA 7, HBD 1, PSA 89.72, QED 0.16
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1
InChIKey: BKQJJWLNWLFDGH-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 686.59, ALogP 6.76, HBA 8, HBD 1, PSA 102.61, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: UWLUSIMCHSRWEH-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 702.59, ALogP 6, HBA 8, HBD 1, PSA 116.66, QED 0.08
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: IZSGQPAFIIQCJJ-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 672.1, ALogP 7.08, HBA 6, HBD 1, PSA 66.93, QED 0.24
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: IZSGQPAFIIQCJJ-NHKHRBQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 672.1, ALogP 7.08, HBA 6, HBD 1, PSA 66.93, QED 0.24
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)cn1
InChIKey: OVAYUYZHPUCXTA-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 687.11, ALogP 6.87, HBA 7, HBD 1, PSA 79.82, QED 0.21
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: AFFAQTIQURLOEQ-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 703.11, ALogP 6.1, HBA 7, HBD 1, PSA 93.87, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: AFFAQTIQURLOEQ-NHKHRBQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 703.11, ALogP 6.1, HBA 7, HBD 1, PSA 93.87, QED 0.14
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1
InChIKey: LDOOJWYIGGXIHB-VYNVMISPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 689.59, ALogP 5.38, HBA 8, HBD 3, PSA 105.18, QED 0.22
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: ZYLYHIRSGOICHC-WCABBKOESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 688.1, ALogP 6.19, HBA 7, HBD 2, PSA 87.16, QED 0.25
Compound (SMILES): Cc1c(C(=O)NCCNCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BAXHFHNXVCEHCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 830.43, ALogP 9.68, HBA 7, HBD 3, PSA 105.87, QED 0.11
Compound (SMILES): Cc1c(C(=O)NCCCNCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XJGCZUXTCZYDGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 858.48, ALogP 10.46, HBA 7, HBD 3, PSA 105.87, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LHBMIEHDMBMMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 914.59, ALogP 12.02, HBA 7, HBD 3, PSA 105.87, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PLKCOAWMCVGORE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 970.7, ALogP 13.58, HBA 7, HBD 3, PSA 105.87, QED 0.06
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLXWYXQUJZAWMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1026.81
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KPQZBHBZZNSBGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1082.92
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LJYAMNUHLZTFQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 928.62, ALogP 12.36, HBA 7, HBD 2, PSA 97.08, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVOOASXFNPWAHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 984.73, ALogP 13.92, HBA 7, HBD 2, PSA 97.08, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IUMPBUYJPRNFHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1040.84
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROHJMIWUMPPHFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1096.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZGCPUQXKERMYNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 663.18, ALogP 9.55, HBA 5, HBD 3, PSA 84.97, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WTDHZFXKKYQDIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 3616 nM (pChEMBL 5.440000057220459)
Descriptors: MW 719.29, ALogP 11.11, HBA 5, HBD 3, PSA 84.97, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YSLYAILXDKYYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 677.2, ALogP 9.89, HBA 5, HBD 2, PSA 76.18, QED 0.1
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTLZKYIJFISRSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 733.31, ALogP 11.45, HBA 5, HBD 2, PSA 76.18, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2ccccc2n1
InChIKey: FJPRNHHLSWRUQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: DQTFBLOOODCMCC-KTMFPKCZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 566.71, ALogP 3.92, HBA 6, HBD 2, PSA 88.23, QED 0.4
Compound (SMILES): NC(=S)NN=C(c1ccccc1)c1ccccc1
InChIKey: VIDYVRMUWBNYCT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.35, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\Cc1ccccc1)c1ccccc1
InChIKey: WHRFFXUXTGIZOH-SAPNQHFASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.37, ALogP 2.47, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIKey: IFLBOZZHJPAFBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.33, ALogP 2.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: TWVNSMOKOGLVNT-DNRKLUKYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.27, ALogP -0.65, HBA 7, HBD 3, PSA 100.63, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.47
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccccc3F)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: COUYOVKEAITHBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.35, ALogP 5.66, HBA 4, HBD 3, PSA 102.04, QED 0.32
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: LUZMARQWKNWLOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.38, ALogP 5.58, HBA 5, HBD 3, PSA 102.04, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOCC1
InChIKey: UDAQMKVSZXLZGC-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.55, ALogP 2.85, HBA 6, HBD 3, PSA 88.41, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCOCC1
InChIKey: KBLUIKVYUUMQFP-PBTPRMJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.58, ALogP 3.17, HBA 5, HBD 3, PSA 79.82, QED 0.51