lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1noc2c1CN(C(=O)c1cc(Cl)c(O)cc1O)CC2
InChIKey: CJZPIANKAUZKQG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.77, ALogP 1.69, HBA 6, HBD 3, PSA 115.9, QED 0.76
Compound (SMILES): CCNC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2
InChIKey: VEIKVWIEWOOYEV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.33, ALogP 1.03, HBA 6, HBD 3, PSA 115.9, QED 0.77
Compound (SMILES): CCNC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: ULOTVDWTJKRHPG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.41, ALogP 2.16, HBA 6, HBD 3, PSA 115.9, QED 0.76
Compound (SMILES): CCNC(=O)c1noc2c1CN(C(=O)Nc1cc(Cl)c(O)cc1O)CC2
InChIKey: IXGCKEOEPKISFI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.79, ALogP 2.08, HBA 6, HBD 4, PSA 127.93, QED 0.48
Compound (SMILES): CCNC(=O)c1noc2c1CN(C(=O)Nc1cc(C(C)C)c(O)cc1O)CC2
InChIKey: UPMLVVTXEBSJKH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 2.55, HBA 6, HBD 4, PSA 127.93, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PDOLGDIFTPJYCU-GZFKCFCKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.38, ALogP 3.87, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccccc2SC)cc(OC)c1OC
InChIKey: FJEPVWRSTPJHGA-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.43, ALogP 4.33, HBA 5, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): COc1cc(C(=O)/C=C/C=C/c2ccccc2SC)cc(OC)c1OC
InChIKey: NXHTZUNYDKSVAF-TWHYHQCRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.47, ALogP 4.89, HBA 5, HBD 0, PSA 44.76, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1ccc(N(C)C)cc1)C2
InChIKey: JFBGCZWCKLYHEB-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.43, ALogP 4.15, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc3ccccc3c1)C2=O
InChIKey: LKPWFNAURUXANK-CPNJWEJPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.38, ALogP 5.06, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)CC2
InChIKey: DKITYKCTFCKRPH-QICXOPSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.47, ALogP 4.5, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\C=C\c1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: YHDGYMHUEVQMBD-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.44, ALogP 4.49, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: WPQGJVJQDBUWSD-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.41, ALogP 4.1, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)cc(OC)c1OC
InChIKey: ARBYXYDVSVWCQD-QICXOPSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.44, ALogP 4.11, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)ccc1O
InChIKey: YJOUZPVOEJJPEN-VCXFDYNHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C=C\c1ccccc1OC)C2=O
InChIKey: IKVGNOHVTJJKPX-TWPHAGSYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.36, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c2)cc1OC
InChIKey: PENJNWUNTMPZMH-QHKWOANTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1cc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: ZYCFOAUYRLKUOP-DCIPZJNNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: KPXHIHRSEPTTMN-DCIPZJNNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2cccc(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: FVLSZVAZLRLHIP-XUPLYHMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 570.64, ALogP 6.64, HBA 8, HBD 0, PSA 89.52, QED 0.12
Compound (SMILES): COC(=O)C1=C(O)/C(=C/C=C/c2ccccc2OC)CCC1
InChIKey: AJUXEUPZWUBXHN-KBEUXKDCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 300.35, ALogP 3.8, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): COc1nc(F)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: ZPYIKASOCBNKOR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]Triptorelin from rat full-length gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.46, ALogP 4.8, HBA 7, HBD 1, PSA 95.71, QED 0.55
Compound (SMILES): COc1nc(OCCF)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: PVGVKMIGQPWHEG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]Triptorelin from rat full-length gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 485.51, ALogP 5.01, HBA 8, HBD 1, PSA 104.94, QED 0.45
Compound (SMILES): CCCCN1CCN(Cc2ccccc2)[C@@H](CCO)C1
InChIKey: QNZAFMKHNIINFB-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.42, ALogP 2.36, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): CC(C)CCN1CCN(Cc2ccccc2)[C@@H](CCO)C1
InChIKey: ZWCXXCNREDTRPZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 290.45, ALogP 2.6, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): OCC[C@H]1CN(CCc2ccccc2)CCN1Cc1ccccc1
InChIKey: GEJBXWPZUGXVHT-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.47, ALogP 2.8, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccccc1
InChIKey: ZLMIRDVHICHCSB-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.49, ALogP 3.14, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccccc1
InChIKey: ZLMIRDVHICHCSB-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 316.49, ALogP 3.14, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: TZAWKCIVGVDWDQ-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: TZAWKCIVGVDWDQ-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc2ccccc2c1
InChIKey: PMDDJJIHWAUWIM-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): COc1ccc2cc(CN3CCN(CC4CCCCC4)C[C@@H]3CCO)ccc2c1
InChIKey: BWAGGKXKIPXTBJ-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.58, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccccc3)cc2)[C@@H](CCO)C1
InChIKey: RNDLOMZZZOGTKN-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.44, ALogP 2.85, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCCCN1CCN(Cc2ccc(-c3ccccc3)cc2)[C@@H](CCO)C1
InChIKey: ZKZLXHOTVZCCSW-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.52, ALogP 4.02, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): CCCCN1CCN(Cc2ccc(OC)cc2)[C@@H](CCO)C1
InChIKey: MMMBNCMLKRVAQA-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 306.45, ALogP 2.36, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12
InChIKey: PSQZNYNIMSKARP-BLLLJJGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 0.84, HBA 5, HBD 2, PSA 106.32, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-OLZOCXBDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-STQMWFEESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1
InChIKey: QMSPXZINNSNSNF-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 334.38, ALogP 2.01, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: NLIXCGBSWRSMCZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.37, ALogP 1.82, HBA 4, HBD 0, PSA 77.3, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIKey: SZHQMQDOBHYIJA-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 2.35, HBA 4, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12
InChIKey: ZVTXKOFGZCKPFO-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.91, ALogP 4.05, HBA 4, HBD 0, PSA 77.3, QED 0.61
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: QIQBJVQENOLCBL-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 1.84, HBA 5, HBD 0, PSA 86.53, QED 0.78
Compound (SMILES): CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: WLKJRDDXFQEKNZ-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.48, ALogP 3.24, HBA 4, HBD 0, PSA 77.3, QED 0.77
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: KPKFBZFHTVBXOB-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 352.44, ALogP 2.2, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: HORGXJBYAFYHNY-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 308.39, ALogP 2.18, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N
InChIKey: VHQNGIYGVDQVQD-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.37, ALogP -0.05, HBA 5, HBD 0, PSA 91.44, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: CXRDIYCIXJOTBY-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 1.46, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1
InChIKey: QYEKQOYAYJWVDT-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 299.31, ALogP 1.6, HBA 5, HBD 0, PSA 74.81, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(CCC(=O)N2Cc3ccccc3C2)nn1
InChIKey: KXWJQHHCYYJBCT-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.27, HBA 6, HBD 0, PSA 95.12, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1
InChIKey: JEQIFYGURRYDHI-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.38, ALogP 2.61, HBA 5, HBD 0, PSA 74.81, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1
InChIKey: QNDFOEYFDNZPFT-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 258.28, ALogP 0.33, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIKey: XWOCACGCHOXVHP-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 292.73, ALogP 0.98, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1
InChIKey: OBPHWPOFNKZVTB-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.18, ALogP 1.09, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1
InChIKey: LJJSDBXIIMKYCD-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 273.3, ALogP -0.09, HBA 5, HBD 2, PSA 112.11, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1
InChIKey: XLDGEWVOCOXLNE-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 334.38, ALogP 1.99, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIKey: PEIGQCUUABOKIO-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.43, ALogP 2.01, HBA 6, HBD 1, PSA 104.55, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1
InChIKey: NPTPMAMSSQKOKH-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.39, ALogP 1.86, HBA 5, HBD 1, PSA 109.88, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1
InChIKey: QWDLZJWJBMCYCH-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.31, ALogP 0.25, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1
InChIKey: AAKIUXAGDURVCO-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnnc1
InChIKey: UZLOJGKSOYCGNC-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 259.27, ALogP -0.28, HBA 5, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZLOHMZQDNJLLNP-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 261.28, ALogP -0.34, HBA 5, HBD 1, PSA 91.02, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1
InChIKey: AUGPBTYKMNUDPD-ZETCQYMHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1
InChIKey: LTHNMKNDEOGPBM-ZETCQYMHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1c[nH]cn1
InChIKey: SXYMSDCEMARUFK-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 261.28, ALogP -0.42, HBA 4, HBD 2, PSA 101.88, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PCAKJIOLXFXXJM-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.34, ALogP 0.7, HBA 5, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: UPQFPOMWLDEBGI-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 262.27, ALogP 0.23, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1
InChIKey: IQIRBDLGQIDXDG-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 272.31, ALogP 0.51, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: ZCTZDRRIVCTEJP-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 368.32, ALogP 1.43, HBA 4, HBD 2, PSA 102.3, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]ccc12
InChIKey: VLLQATRRTWXIFV-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.32, ALogP 0.81, HBA 4, HBD 2, PSA 101.88, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: AIGXGABJOMVELA-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.39, ALogP 2.01, HBA 5, HBD 2, PSA 114.77, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1
InChIKey: KNEATCQGGFDGRB-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 404.43, ALogP 1.88, HBA 6, HBD 2, PSA 124, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12
InChIKey: JYTXLAIYDQBXKG-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 299.29, ALogP -0.63, HBA 7, HBD 1, PSA 116.28, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: PZSVOCNSQBDEGM-LJAQVGFWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 636.59, ALogP 5.53, HBA 6, HBD 0, PSA 75.21, QED 0.33
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: CRIWMVCCGZFDSF-HKBQPEDESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@@H](C)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: TYDCBADLAJZMLC-HEIROHQZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 694.67, ALogP 5.79, HBA 7, HBD 0, PSA 84.44, QED 0.21
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](C)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: TYDCBADLAJZMLC-UDNBHOFDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 694.67, ALogP 5.79, HBA 7, HBD 0, PSA 84.44, QED 0.21
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CC(C)(C)C2)CC1
InChIKey: RWWVDUXUHIXFLY-XIFFEERXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 708.7, ALogP 6.18, HBA 7, HBD 0, PSA 84.44, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: LSPICVFNSJPUEE-CYFIQEHSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 712.69, ALogP 6.92, HBA 6, HBD 0, PSA 75.21, QED 0.19
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CC[C@H]2c2ccc(F)cc2)CC1
InChIKey: QEYGBTXOAOKISI-DWEWYUIOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 774.73, ALogP 7.08, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CC[C@H](c3ccccc3)N(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: WWYQXLBDFNZIFA-JJQXXVEZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 756.74, ALogP 7.29, HBA 7, HBD 0, PSA 84.44, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@@H]3C[C@@H]3N(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIKey: GOMYHFSPYIOHQU-OHKIHNLFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 648.6, ALogP 5.53, HBA 6, HBD 0, PSA 75.21, QED 0.33
Compound (SMILES): C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
InChIKey: QKOYVKQWXLFSPH-FJQKOURKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 720.71, ALogP 6.49, HBA 7, HBD 0, PSA 84.44, QED 0.13
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: DRONBOFUARZCGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.38, ALogP 1.21, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: FVSBJBDWRXNZCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.38, ALogP 0.91, HBA 5, HBD 2, PSA 115.56, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1
InChIKey: JRSDDATYOWGQMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.79, ALogP 1.55, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: JZPVHSMJZGYEJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.38, ALogP 1.24, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: OXAALOVFPGKLRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.4, ALogP 1.55, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: JGFKRLHJJAGXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.4, ALogP 1.25, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: WKSXNSMQLGMRAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.82, ALogP 1.9, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(NC(=O)Nc1ccccc1)C1CC1
InChIKey: VBBOGUVAPQGDSX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 204.27, ALogP 2.61, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(CC1CCCC1)Nc1nccs1
InChIKey: VVQKQIRCLCVCAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 210.3, ALogP 2.66, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cn1cc(-c2nc3ccccc3[nH]2)cn1
InChIKey: ILAJBGJRKOVOJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 127000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Nc1ncc(Cc2ccc(Br)cc2)s1
InChIKey: HGWLTZOMQZIUBW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 269.17, ALogP 3.08, HBA 3, HBD 1, PSA 38.91, QED 0.91
Compound (SMILES): Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O
InChIKey: ABFVQIXFKQQEOF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.26, ALogP -0.35, HBA 5, HBD 2, PSA 84.12, QED 0.68
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1CC1CCCO1
InChIKey: IUSOSUNODUAXAY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 195000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 277.39, ALogP 2.99, HBA 5, HBD 1, PSA 53.07, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccsc1
InChIKey: SULRJGWRXWPTDW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 171000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 288.37, ALogP 2.84, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)n2sc3ccccc3c2=O)nc1
InChIKey: LHHLFWVBIOPIIG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 38.15 nM (pChEMBL 7.420000076293945)
Descriptors: MW 285.33, ALogP 2.85, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(NCc1ccccn1)n1sc2ccccc2c1=O
InChIKey: YCLQCQOOBCWUJE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 41.53 nM (pChEMBL 7.380000114440918)
Descriptors: MW 285.33, ALogP 2.22, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C(NCCc1ccccn1)n1sc2ccccc2c1=O
InChIKey: NIUPFWVLJIIRQA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 49.39 nM (pChEMBL 7.309999942779541)
Descriptors: MW 299.36, ALogP 2.26, HBA 5, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(NCc1ccco1)n1sc2ccccc2c1=O
InChIKey: IRBBDJYBNHNLKO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 80.55 nM (pChEMBL 7.090000152587891)
Descriptors: MW 274.3, ALogP 2.41, HBA 5, HBD 1, PSA 64.24, QED 0.78
Compound (SMILES): O=C(NCCc1cccs1)n1sc2ccccc2c1=O
InChIKey: UZQYVRYDJUXDFW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 31.05 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.4, ALogP 2.92, HBA 5, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(NCCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: PHWKBMNPZVVBFW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 49.04 nM (pChEMBL 7.309999942779541)
Descriptors: MW 312.39, ALogP 3.25, HBA 4, HBD 1, PSA 51.1, QED 0.75