lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCCOC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: WBZYCVKQNDNGRU-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.6, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): CCOCc1cc(OC)c(-c2csc3c(N(CCOC)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: YQBVJKCCGYMMEH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): CCCCN(CCOC)c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12
InChIKey: OWNSKHJZFFLOAJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.63, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CCOCc1cc(OC)c(-c2csc3c(N(CCCOC)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: GIXLTOOZMLFZKU-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.64, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.3
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC(C)C)C4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: VNSMGSGMKZTADV-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.43
Compound (SMILES): CCCN(Cc1ccncc1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: WLOJZYKTDSDPSV-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.61, ALogP 5.05, HBA 9, HBD 0, PSA 70.35, QED 0.3
Compound (SMILES): CCOCCN(CC1CC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: ZECJXFJZPDYPPQ-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOC1
InChIKey: AEPDUIFAQHQJHH-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.61, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): CCOCc1cc(OC)c(-c2csc3c(N(CC4CCC4)C4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: JAARDWAXBAVVEF-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.65, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCCN(CC1CCC1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: XRXYLLYZIHZSNN-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.38
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCOC(C)C)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: WJOOVOVTAZQCLO-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 489.64, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCC(C)OC)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: LOKFSYNZDXPGGN-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.64, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.34
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)CC(C)OC)c(OC)nn23)c(OC)c1
InChIKey: WOAYAUSSJQAEJU-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.61, ALogP 4.49, HBA 9, HBD 0, PSA 66.69, QED 0.38
Compound (SMILES): COCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCCC1
InChIKey: QMYORRBLPDQGHG-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.61, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): COCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCCCC1
InChIKey: WOKAPKBVNSQNPE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.64, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): COCCN(CC(C)C)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: GXPLRKKJUHGSJS-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.6, ALogP 4.34, HBA 9, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): COCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1
InChIKey: MZUNNCKBONSYRQ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.58, ALogP 4.24, HBA 9, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1
InChIKey: IFHDMLBXNGHZNE-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.56, ALogP 4.61, HBA 8, HBD 0, PSA 57.46, QED 0.49
Compound (SMILES): COc1cc(C2CC2)cc(OC)c1-c1csc2c(N(CC3CC3)CC3CCOC3)c(OC)nn12
InChIKey: WNLYRTAMXWRKDA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.63, ALogP 5.22, HBA 8, HBD 0, PSA 57.46, QED 0.39
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12)C1CCOCC1
InChIKey: UKZMWIWZJFQNOD-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.62, ALogP 5.36, HBA 8, HBD 0, PSA 57.46, QED 0.42
Compound (SMILES): COCCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1
InChIKey: KPIGFHALKRTEKS-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.61, ALogP 4.63, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): COCCCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCCC1
InChIKey: ZWMMZQDOMFQNQV-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.64, ALogP 5.02, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CCN(c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12)C1CCOCC1
InChIKey: DFLNPCZXWOOOHY-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.6, ALogP 4.97, HBA 8, HBD 0, PSA 57.46, QED 0.48
Compound (SMILES): CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCCC1
InChIKey: NCWBJLHWWRFVQS-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.59, ALogP 5, HBA 8, HBD 0, PSA 57.46, QED 0.46
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(C4CCC4)C4CCOC4)c(OC)nn23)c(OC)c1
InChIKey: HHMPHZBYBQVDLL-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.6, ALogP 4.38, HBA 9, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): CCCN(c1c(OC)nn2c(-c3c(OC)cc(COC(C)C)cc3OC)csc12)C1CCOCC1
InChIKey: AYIUUGNPOPNTIJ-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): COCCCN(c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12)C1CCCC1
InChIKey: SQOMERSIVWDNCX-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.65, ALogP 5.75, HBA 8, HBD 0, PSA 57.46, QED 0.32
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCCF)Cc4ccncc4)c(OC)nn23)c(OC)c1
InChIKey: ZJQPLFWANVDYHR-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.6, ALogP 5, HBA 9, HBD 0, PSA 70.35, QED 0.27
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCCF)Cc4cccnc4)c(OC)nn23)c(OC)c1
InChIKey: SXHBMFDRCXYUBY-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.6, ALogP 5, HBA 9, HBD 0, PSA 70.35, QED 0.27
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCCF)Cc4ccccn4)c(OC)nn23)c(OC)c1
InChIKey: FAWAPPFMAIHFTL-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.6, ALogP 5, HBA 9, HBD 0, PSA 70.35, QED 0.27
Compound (SMILES): COCCCN(c1c(OC)nn2c(-c3c(Cl)cc(COC)cc3OC)csc12)C1CCCC1
InChIKey: GCEGJXSXODDNNL-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.06, ALogP 5.67, HBA 8, HBD 0, PSA 57.46, QED 0.32
Compound (SMILES): COCCN(c1c(OC)nn2c(-c3c(OC)cc(C#N)cc3OC)csc12)C1CCCC1
InChIKey: HVMGNUMFICRRDP-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.57, ALogP 4.36, HBA 9, HBD 0, PSA 81.25, QED 0.47
Compound (SMILES): CCCN(c1c(OCC)nn2c(-c3c(OC)cc(OCC)cc3OC)csc12)C1CCOCC1
InChIKey: VILGCAPMRIJVDW-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.64, ALogP 5.27, HBA 9, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): CCOc1nn2c(-c3c(OC)cc(COC)cc3OC)csc2c1N(CC1CCOCC1)CC1CC1
InChIKey: AKKHUEONFZEULN-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.68, ALogP 5.27, HBA 9, HBD 0, PSA 66.69, QED 0.33
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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.67, ALogP 5.41, HBA 9, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CCCN(CC1CCOC1)c1c(OCC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: BHQLEGHZASEABD-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.64, ALogP 4.88, HBA 9, HBD 0, PSA 66.69, QED 0.36
Compound (SMILES): CCCN(c1ccccn1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: UNWGUNYTBTWIBI-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.58, ALogP 5.18, HBA 9, HBD 0, PSA 70.35, QED 0.32
Compound (SMILES): CCCN(c1cccnc1)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12
InChIKey: IDARXAKMUUBNRH-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.58, ALogP 5.18, HBA 9, HBD 0, PSA 70.35, QED 0.32
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CCCF)c4cccnc4)c(OC)nn23)c(OC)c1
InChIKey: IJKZZJZIQLFWBF-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.57, ALogP 5.13, HBA 9, HBD 0, PSA 70.35, QED 0.29
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CC4)c4cccnc4)c(OC)nn23)c(OC)c1
InChIKey: UEXDNFDFHUNMQK-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.59, ALogP 5.18, HBA 9, HBD 0, PSA 70.35, QED 0.31
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 = 45 nM (pChEMBL 7.349999904632568)
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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.63, ALogP 4.34, HBA 9, HBD 0, PSA 66.69, QED 0.39
Compound (SMILES): CCN(CC1C2COCC21)c1c(OC)nn2c(-c3c(OC)cc(C4CC4)cc3OC)csc12
InChIKey: RIOQPDBKEDIREW-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 469.61, ALogP 4.68, HBA 8, HBD 0, PSA 57.46, QED 0.45
Compound (SMILES): COCc1cc(OC)c(-c2csc3c(N(CC4CCC4)CC4C5COCC54)c(OC)nn23)c(OC)c1
InChIKey: XYWGZQCCCHMNRJ-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.66, ALogP 4.73, HBA 9, HBD 0, PSA 66.69, QED 0.37
Compound (SMILES): Fc1cc(OCC2(F)CNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: OIHRVTLGUCLTFU-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 = 7.3 nM (pChEMBL 8.140000343322754)
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-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 = 4.7 nM (pChEMBL 8.329999923706055)
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-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 = 1.9 nM (pChEMBL 8.720000267028809)
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-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 = 8.3 nM (pChEMBL 8.079999923706055)
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-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 = 3.3 nM (pChEMBL 8.479999542236328)
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-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 = 2.2 nM (pChEMBL 8.65999984741211)
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-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 = 0.7 nM (pChEMBL 9.149999618530273)
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-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 = 1.4 nM (pChEMBL 8.850000381469727)
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-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 = 11.8 nM (pChEMBL 7.929999828338623)
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-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 nM (pChEMBL 9)
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 = 3 nM (pChEMBL 8.520000457763672)
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-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 = 0.9 nM (pChEMBL 9.050000190734863)
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-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 = 31 nM (pChEMBL 7.510000228881836)
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-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 nM (pChEMBL 9)
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-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 = 14.2 nM (pChEMBL 7.849999904632568)
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-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 = 4.9 nM (pChEMBL 8.3100004196167)
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-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 = 5.8 nM (pChEMBL 8.239999771118164)
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-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 = 2.3 nM (pChEMBL 8.640000343322754)
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-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 nM (pChEMBL 9)
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-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 = 1.6 nM (pChEMBL 8.800000190734863)
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-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 = 10.1 nM (pChEMBL 8)
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-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 = 12.6 nM (pChEMBL 7.900000095367432)
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-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 = 5.5 nM (pChEMBL 8.260000228881836)
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-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 = 0.5 nM (pChEMBL 9.300000190734863)
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 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 = 1.51 nM (pChEMBL 8.819999694824219)
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 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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 446.55, ALogP 5, HBA 4, HBD 2, PSA 82.63, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)N)(c2ccccc2)OC1=O
InChIKey: MOBVQDPQNICMOF-MMTVBGGISA-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 = 35.07 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 1, PSA 77.56, QED 0.56
Compound (SMILES): CC(=O)NC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1
InChIKey: DCMJBHHJJYLNNW-JRPXNJEYSA-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 = 18.33 nM (pChEMBL 7.739999771118164)
Descriptors: MW 501.63, ALogP 5.16, HBA 5, HBD 1, PSA 80.64, QED 0.49
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 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 = 4.29 nM (pChEMBL 8.369999885559082)
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 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 = 2.91 nM (pChEMBL 8.539999961853027)
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 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 = 5.94 nM (pChEMBL 8.229999542236328)
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 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 = 5.38 nM (pChEMBL 8.270000457763672)
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 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 = 1.11 nM (pChEMBL 8.960000038146973)
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 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 = 0.58 nM (pChEMBL 9.239999771118164)
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 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 = 3.7 nM (pChEMBL 8.430000305175781)
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 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 = 1.49 nM (pChEMBL 8.829999923706055)
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 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 = 3.49 nM (pChEMBL 8.460000038146973)
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 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 = 9.01 nM (pChEMBL 8.039999961853027)
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: 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 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 459.55, ALogP 4.12, HBA 5, HBD 1, PSA 94.63, QED 0.58