lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIKey: TWVRINBNWWHEQL-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.55, ALogP 1.49, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): CC1(C)c2[nH]nc(Nc3ncnc4ccoc34)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ASLFQIAAFMLPFR-PBHICJAKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 429.48, ALogP 4.01, HBA 6, HBD 3, PSA 111.97, QED 0.45
Compound (SMILES): COc1ccc2c3c1OC1C4(OC)CCC5(CC4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: MYQNMAVASRUUIC-SPOUTXRISA-N
Target: Opioid growth factor receptor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TC84
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 461.6, ALogP 4.36, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): COc1cccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)c1
InChIKey: NAGAPSCAVRCVNL-QZJLZKDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.63, ALogP 4.36, HBA 6, HBD 0, PSA 49.39, QED 0.57
Compound (SMILES): C#CCOCC1CC23CCC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: HJCQPQSBWJALDF-PWVYYVJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.53, ALogP 2.79, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): C=CCOCC1CC23CCC1(OC)C1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: YJOPQLDKLMFOGK-PWVYYVJVSA-N
Target: Opioid growth factor receptor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TC84
Assay: Binding Assay: Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displacement).
Measurement: Ki = 1295.55 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.54, ALogP 3.34, HBA 5, HBD 0, PSA 40.16, QED 0.53
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: DAIDEVNNUBHVBO-MAUKXSAKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CCCCN(c1c(OCC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCOCC1
InChIKey: WBKJVKIORNBGJU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CCCN(CC1C2COCC21)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: PQNJSDAXWWLRJQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.62, ALogP 4.34, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC4C5COCC54)c(OC)nn23)c(OC)c1
InChIKey: GBVRFIREAVHHRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding Assay: A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.63, ALogP 4.34, HBA 9, HBD 0, PSA 66.69, QED 0.39
Compound (SMILES): Fc1cc(OCC2(F)CNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: OIHRVTLGUCLTFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 489.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.36, ALogP 2.77, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): COc1ccc2nnc(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)n2c1
InChIKey: ALFMWZJOROWWPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 384.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.45, ALogP 3.42, HBA 7, HBD 1, PSA 73.57, QED 0.55
Compound (SMILES): COc1ccc2nnc(-c3ccc4cc(F)cc(OCC5(F)CCNCC5)c4n3)n2c1
InChIKey: LSRFJFLUAZLYAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.44, ALogP 3.56, HBA 7, HBD 1, PSA 73.57, QED 0.53
Compound (SMILES): COCCOc1ccc2nnc(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)n2c1
InChIKey: LDOPSNXYWCQDJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.5, ALogP 3.44, HBA 8, HBD 1, PSA 82.8, QED 0.41
Compound (SMILES): CC(C)(COc1cc(F)cc2ccc(-c3nnc4ccccn34)nc12)[C@@H](O)CO
InChIKey: VMKWYFBQMNYWFN-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 299.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.42, ALogP 2.84, HBA 7, HBD 2, PSA 92.77, QED 0.52
Compound (SMILES): CC(C)(COc1cccc2ccc(-c3nnc4ccccn34)nc12)[C@@H](O)CO
InChIKey: BJSRODNZIHDLGO-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.43, ALogP 2.7, HBA 7, HBD 2, PSA 92.77, QED 0.54
Compound (SMILES): COC1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCNCC1
InChIKey: JEKGYBBSKUISTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.48, ALogP 3.62, HBA 7, HBD 1, PSA 73.57, QED 0.53
Compound (SMILES): COC1(COc2cc(F)cc3ccc(-c4nnc5ccccn45)nc23)CCCN(CCO)CC1
InChIKey: RICVCTVAFYHJNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 222.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.53, ALogP 3.33, HBA 8, HBD 1, PSA 85.01, QED 0.45
Compound (SMILES): OC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCNCC1
InChIKey: PKUYPRFEWPYLAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 2.83, HBA 7, HBD 2, PSA 84.57, QED 0.56
Compound (SMILES): COC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCNCC1
InChIKey: XDNVVTNNZOBEOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.49, ALogP 3.48, HBA 7, HBD 1, PSA 73.57, QED 0.55
Compound (SMILES): CN1CCC(F)C(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: RLLPNDJFSFUZLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.45, ALogP 3.76, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1ccn2c(-c3ccc4cccc(OCC(C)(C)CN)c4n3)nnc2c1
InChIKey: PDRMZIBUTGMDNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.45, ALogP 3.62, HBA 6, HBD 1, PSA 78.33, QED 0.59
Compound (SMILES): F[C@@H]1CNCCC1Oc1cccc2ccc(-c3nnc4cc(Cl)ccn34)nc12
InChIKey: PHJNQZCUTKCIGD-IURRXHLWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.84, ALogP 3.68, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): COC1(COc2cccc3ccc(-c4nnc5cc(C)ccn45)nc23)CCNCC1
InChIKey: NTFBHHYDVVRATP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 429.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.49, ALogP 3.4, HBA 7, HBD 1, PSA 73.57, QED 0.55
Compound (SMILES): c1cc(OCC2CNCCO2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: LHKDWQFFBVATPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 353.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 361.41, ALogP 2.31, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): NCC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCC1
InChIKey: JIPAVNODPHBEFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.84, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): CCC(CO)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: UKOFGJPVBBRSGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.34, HBA 6, HBD 1, PSA 72.54, QED 0.58
Compound (SMILES): CCC(CC)(CO)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: JMXDXNXSONBWNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 4.12, HBA 6, HBD 1, PSA 72.54, QED 0.53
Compound (SMILES): CC(C)(CCN)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: QZYGPBINVRPXPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.45, ALogP 3.7, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCNC1
InChIKey: IOMPXUVGZPWQSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.42, ALogP 3.42, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): CC(C)(CNC(=O)CF)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: FZKGUWWNNSQWJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 951.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 407.45, ALogP 3.44, HBA 6, HBD 1, PSA 81.41, QED 0.51
Compound (SMILES): CC(C)(CNCC(F)F)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: STCFUYVDTGGZPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 506.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.46, ALogP 4.2, HBA 6, HBD 1, PSA 64.34, QED 0.47
Compound (SMILES): CC(C)(CNCC(F)(F)F)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: KRBNQISTMITIOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 361.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.45, ALogP 4.5, HBA 6, HBD 1, PSA 64.34, QED 0.47
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: XQTDEFZROIJVJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 377.42, ALogP 3.42, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: WXRUKBJZMAEVOM-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 446.55, ALogP 5, HBA 4, HBD 2, PSA 82.63, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2cc[nH]c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: WENZRALRTASOGL-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 15.54 nM (pChEMBL 7.809999942779541)
Descriptors: MW 446.55, ALogP 5, HBA 4, HBD 2, PSA 82.63, QED 0.56
Compound (SMILES): COC(=O)NC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1
InChIKey: CBIRWVVRVIYWAY-JRPXNJEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 13.12 nM (pChEMBL 7.880000114440918)
Descriptors: MW 517.63, ALogP 5.38, HBA 6, HBD 1, PSA 89.87, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIKey: DHQQQLDMCDRKDE-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 13.13 nM (pChEMBL 7.880000114440918)
Descriptors: MW 523.66, ALogP 4.56, HBA 5, HBD 2, PSA 108.57, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIKey: GGHPQOJNWSZRAM-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 13.51 nM (pChEMBL 7.869999885559082)
Descriptors: MW 537.68, ALogP 4.57, HBA 6, HBD 1, PSA 97.71, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N(C)S(C)(=O)=O)(c2ccccc2)OC1=O
InChIKey: UOFHAKNWIMSZCG-CHJDUVSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 31.75 nM (pChEMBL 7.5)
Descriptors: MW 551.71, ALogP 4.91, HBA 6, HBD 0, PSA 88.92, QED 0.4
Compound (SMILES): C[C@@H](c1ccc(-c2cc[nH]c(=O)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: DDWYZIPKUZUFSJ-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 455.56, ALogP 5.78, HBA 4, HBD 1, PSA 86.19, QED 0.51
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O
InChIKey: KVTLQMVZQKYMIS-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 473.55, ALogP 5.92, HBA 4, HBD 1, PSA 86.19, QED 0.48
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2cccc(F)c2)OC1=O
InChIKey: IZLBNAKLUXOMNU-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.56, ALogP 5.15, HBA 5, HBD 1, PSA 71.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2F)OC1=O
InChIKey: IBSYVSTWEQVFDZ-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 478.56, ALogP 5.15, HBA 5, HBD 1, PSA 71.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2cccc(F)c2)OC1=O
InChIKey: NSLXJPOMOHJBSF-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.56, ALogP 5.15, HBA 5, HBD 1, PSA 71.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: MOAASIOGRPVFTI-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 25.42 nM (pChEMBL 7.590000152587891)
Descriptors: MW 450.51, ALogP 4.37, HBA 5, HBD 1, PSA 71.77, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIKey: AHINGSSLZMRJDA-UZTOHYMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 459.55, ALogP 4.12, HBA 5, HBD 1, PSA 94.63, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccccc2)OC1=O
InChIKey: YLYGOGOINFCFEB-RBTNQOKQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 523.66, ALogP 4.18, HBA 6, HBD 1, PSA 97.71, QED 0.42
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O
InChIKey: BVXDMTPIOHLIBK-IGKIAQTJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.55, ALogP 4.62, HBA 5, HBD 1, PSA 71.77, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc[nH]c2=O)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: SUFZCCQFMDDVCF-HFJWLAOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 38.06 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.51, ALogP 4.75, HBA 4, HBD 2, PSA 82.63, QED 0.54
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIKey: BNGMLGRGZGJDRE-RBTNQOKQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.57, ALogP 5.11, HBA 5, HBD 1, PSA 71.77, QED 0.51
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: KJZXHONZUFFUGF-LBNVMWSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 460.57, ALogP 5.01, HBA 5, HBD 1, PSA 71.77, QED 0.51
Compound (SMILES): C[C@@H](c1ccc(-c2cc[nH]c(=O)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: UWDFOMGWYKIOAS-AFMDSPMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 11.85 nM (pChEMBL 7.929999828338623)
Descriptors: MW 432.52, ALogP 4.61, HBA 4, HBD 2, PSA 82.63, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(=O)n2C)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: KOHHZLNLCRJZCB-CCLHPLFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 16.97 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.55, ALogP 4.62, HBA 5, HBD 1, PSA 71.77, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: YBDFPAYNZHIEFN-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 469.59, ALogP 5.79, HBA 5, HBD 0, PSA 75.33, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: DLWOOKUVKDJBLM-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 469.59, ALogP 5.79, HBA 5, HBD 0, PSA 75.33, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)C(N)=O)(c2ccccc2)OC1=O
InChIKey: STZPZILWKZNIDE-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.6, ALogP 4.75, HBA 5, HBD 1, PSA 94.63, QED 0.52
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(CC)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: FDWSADYIJUUILD-YZNIXAGQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 488.63, ALogP 5.89, HBA 5, HBD 1, PSA 71.77, QED 0.43
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIKey: ZABDLBFFXBIVLQ-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.6, ALogP 5.5, HBA 5, HBD 1, PSA 71.77, QED 0.49
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: DWXBSPQGQLKLDE-SVEHJYQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.6, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): CC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: PLRIPZFMRUQNKJ-SVEHJYQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.6, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC)(c2ccccc2)OC1=O
InChIKey: XUUNWJJVQNZHOV-RPLLCQBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 13.19 nM (pChEMBL 7.880000114440918)
Descriptors: MW 430.55, ALogP 5.65, HBA 4, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(CC)c2)cc1)N1CC[C@](CC)(c2ccccc2)OC1=O
InChIKey: MISMTXFUWPPXFZ-LBNVMWSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 12.45 nM (pChEMBL 7.909999847412109)
Descriptors: MW 444.58, ALogP 6.13, HBA 4, HBD 0, PSA 51.54, QED 0.44
Compound (SMILES): CC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC)(c2ccccc2)OC1=O
InChIKey: WMGGVACWNSZZQE-RPLLCQBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.55, ALogP 5.65, HBA 4, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(=O)n(C(C)C)c2)cc1)N1CC[C@](CC)(c2ccccc2)OC1=O
InChIKey: IDXDNWGTDBBTDG-LITSAYRRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.6, ALogP 6.7, HBA 4, HBD 0, PSA 51.54, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn(C)c1=O
InChIKey: USNQWJSXGPOIQH-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 474.6, ALogP 5.32, HBA 5, HBD 1, PSA 71.77, QED 0.52
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)ccc1=O
InChIKey: TXIQSUUSOLWWTP-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 11.96 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 71.77, QED 0.46
Compound (SMILES): CC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](C)(c2ccccc2)OC1=O
InChIKey: IMUFBRDEXLFPAE-JYFHCDHNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 102.97 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.52, ALogP 5.26, HBA 4, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(=O)n1C
InChIKey: MPRLCRDFWDNLEU-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 474.6, ALogP 5.32, HBA 5, HBD 1, PSA 71.77, QED 0.52
Compound (SMILES): CCn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: NHDUOZUJFFAZCM-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 474.6, ALogP 5.5, HBA 5, HBD 1, PSA 71.77, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(CC(F)(F)F)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: VATASNGCLCGJEL-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.57, ALogP 6.04, HBA 5, HBD 1, PSA 71.77, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC(F)(F)F)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: QIMKZFAYADXKFW-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 528.57, ALogP 6.04, HBA 5, HBD 1, PSA 71.77, QED 0.41
Compound (SMILES): CC(C)n1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: WILRFGPGSCIZNX-CHJDUVSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.63, ALogP 6.06, HBA 5, HBD 1, PSA 71.77, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O
InChIKey: MCLUYWYPALEDGG-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 487.58, ALogP 5.93, HBA 5, HBD 0, PSA 75.33, QED 0.43
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)c1=O
InChIKey: BOWQJDHKKOERLG-CHJDUVSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 488.63, ALogP 5.8, HBA 5, HBD 1, PSA 71.77, QED 0.46
Compound (SMILES): CCn1c(C)cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: BNQCJDYJTKIIEZ-CHJDUVSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 488.63, ALogP 5.8, HBA 5, HBD 1, PSA 71.77, QED 0.46
Compound (SMILES): Cc1c(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(=O)n(C)c1C
InChIKey: QMVAUZSATZVCOJ-CHJDUVSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 33.08 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.63, ALogP 5.63, HBA 5, HBD 1, PSA 71.77, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: DWCHGEBWHYTIPU-JRPXNJEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 486.61, ALogP 5.81, HBA 5, HBD 1, PSA 71.77, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: YSYKNPFUILIGKX-UGDMGKLASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.64, ALogP 5.89, HBA 5, HBD 1, PSA 71.77, QED 0.42
Compound (SMILES): COC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1
InChIKey: IUVZNWZLVHMDDR-SIBVEZHUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.52, ALogP 4.5, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): COC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1
InChIKey: CEZXLGMJECLVEW-SIBVEZHUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 432.52, ALogP 4.5, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2cc(=O)n(C)cc2F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: LWLLZFJSQXCRGM-VKGTZQKMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.56, ALogP 5.15, HBA 5, HBD 1, PSA 71.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(CC(C)(C)O)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KYQHBGDFXHLCHY-UGDMGKLASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.65, ALogP 5.25, HBA 6, HBD 2, PSA 92, QED 0.43
Compound (SMILES): COCC(C)Cn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: XBFPHNXOOORGNO-YYONYHEJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.68, ALogP 5.76, HBA 6, HBD 1, PSA 81, QED 0.36
Compound (SMILES): CC(CO)Cn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: PKVHOLANSOCZKZ-QNBVUBCUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 518.65, ALogP 5.1, HBA 6, HBD 2, PSA 92, QED 0.41
Compound (SMILES): COC(C)(C)Cn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: ZORFLCOGTJKNGG-UDNBHOFDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.68, ALogP 5.9, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CCO)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: MPRRBIHMQZRJKM-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.6, ALogP 4.47, HBA 6, HBD 2, PSA 92, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2F)OC1=O
InChIKey: RHLRKYZMELKWGC-WRGVRERRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.6, ALogP 5.95, HBA 5, HBD 1, PSA 71.77, QED 0.43
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CCC(CC2CC2)(CC(C)(C)O)OC1=O
InChIKey: XWRVEDLYARXKKC-ZAFBDEJNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 464.61, ALogP 5.45, HBA 5, HBD 1, PSA 71.77, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KPLJMMNESSARTG-JRPXNJEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 486.61, ALogP 5.81, HBA 5, HBD 1, PSA 71.77, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C(F)F)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: APIRJHBAONBUEP-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 496.55, ALogP 5.87, HBA 5, HBD 1, PSA 71.77, QED 0.44