lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)C(c2ccccc2)c2ccccc2)nc1
InChIKey: CGMKTLKCBJUQFJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 456.54, ALogP 5.97, HBA 4, HBD 1, PSA 59.06, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc(SCc2ccccc2B(O)O)nc1)c1ccc(F)cc1
InChIKey: QCGVQPIPCDSKNY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.25
Compound (SMILES): O=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: AWJICKRJDXZSSC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.22
Compound (SMILES): O=C(Nc1ccc(F)c(C(=O)O)c1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: KGUCJXCXOGOSIX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.23
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)nc1
InChIKey: DJJIPPPGDXQSSN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 384.2
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(OCc2ccccc2B(O)O)nc1
InChIKey: OMLWVSYYUIQLKM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.14
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(OCc2ccccc2)nc1
InChIKey: BUMCSPIIGBIJEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.33, ALogP 3.45, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cnc(SCc2ccccc2B(O)O)c(Cl)c1
InChIKey: QDJFIQRQZVZCHC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.66
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2)nc1
InChIKey: OSAZAHFGQFSJCW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 3.18, HBA 4, HBD 1, PSA 77.94, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2)nc1
InChIKey: BSGWFOFEHLPOEK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.84, HBA 5, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2O)nc1
InChIKey: FJTQRQBKDUZJSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.39, ALogP 2.88, HBA 5, HBD 2, PSA 98.17, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2ccccc2O)nc1
InChIKey: AONVBBAATUPASM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.39, ALogP 2.55, HBA 6, HBD 2, PSA 109.25, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2cc(OC(F)(F)F)ccc2O)nc1
InChIKey: ADGKVDMZEPMSEV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 455.39, ALogP 3.78, HBA 6, HBD 2, PSA 107.4, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(S(=O)(=O)Cc2cc(OC(F)(F)F)ccc2O)nc1
InChIKey: RQZYHMJWVQZGFE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.39, ALogP 3.45, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): COCCN1C(=O)[C@]2(N=C1N)c1cc(C#N)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIKey: OVRSLXJBYXZOSU-RIVOMEERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluor 488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXLT 520)-OH (SEQ ID NO:1) AnaSpec, San Jose, Calif.) and truncated human beta-secretase, BACE1 (amino acids 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing the ectodomain of BACE1, 25 ul water containing the desired 2-fold concentration of test compound and 2% DMSO, 1 uM substrate peptide, 20 mM NaOAc, pH 4.4, and 0.04% Triton-X100 in a total assay volume of 50 ul in a 384 well plate. In general, 25 ul of compound dilution were given to the plate followed by the addition of 10 ul of BACE1 containing OptiMEM diluted 1:10 in water.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.49, ALogP 1.93, HBA 6, HBD 1, PSA 100.94, QED 0.84
Compound (SMILES): C[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]21CCC(=O)O1
InChIKey: KAVBXXNJZQGZIT-CFCWNOQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.46, ALogP 4.06, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CC1CC2=CC(=O)CCC2C2CC[C@@]3(C)C(C4CC4[C@@]34CCC(=O)O4)C12
InChIKey: BBPIYWKWDHEGML-GMYFBYKVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.49, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCC1CC2=CC(=O)CCC2C2CC[C@@]3(C)C(C4CC4[C@@]34CCC(=O)O4)C12
InChIKey: OCKLEWKOKFDMHP-WUHVDZIJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 368.52, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): C=CC1CC2=CC(=O)CCC2C2CC[C@@]3(C)C(C4CC4[C@@]34CCC(=O)O4)C12
InChIKey: FBRSRKWFLZVSLF-WUHVDZIJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.5, ALogP 4.47, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): C[C@]12CCC3C4CCC(=O)C=C4CC(C4CC4)C3C1C1CC1[C@@]21CCC(=O)O1
InChIKey: KZGODNLSXIAMIQ-WKKHHKSOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.53, ALogP 4.7, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): C[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1C1CC1[C@@]21CCC(=O)O1
InChIKey: CGXAYJDPWPSYLD-GYCQOJBWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.49, ALogP 3.28, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): C[C@]12CCC3C4CCC(=O)C=C4C4(CC4)CC3C1C1CC1[C@@]21CCC(=O)O1
InChIKey: NEYLJRNOSBUARA-DUAPPZKWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.5, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): C[C@]12CCC3C4CCC(=O)C=C4C4CC4C3C1C1CC1[C@@]21CCC(=O)O1
InChIKey: WAORTEATHIIKSN-COBLQOHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.47, ALogP 3.92, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(NC(=O)CO)c3)C2=O)cc1
InChIKey: XQGYWEMCROJPSF-QZTJIDSGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.44, ALogP -0.37, HBA 7, HBD 6, PSA 178.07, QED 0.25
Compound (SMILES): Cc1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1
InChIKey: DVFFOPCTIUMLFN-RTBURBONSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.44, ALogP 1.86, HBA 6, HBD 3, PSA 117.78, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C(=N)N)cc3F)C2=O)cc1
InChIKey: YRRLJODQLNZJFI-RTBURBONSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.49, ALogP 2.14, HBA 5, HBD 4, PSA 128.74, QED 0.42
Compound (SMILES): Cc1ccc(N2CCOC(C(O)C(=O)Nc3ccc4c(N)nccc4c3)C2=O)cc1
InChIKey: DVFFOPCTIUMLFN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.44, ALogP 1.86, HBA 6, HBD 3, PSA 117.78, QED 0.61
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc(C4CCCCC4)cc3)C2=O)cc1
InChIKey: YCECMTRGWOKLMF-FGZHOGPDSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 2.75, HBA 5, HBD 4, PSA 128.74, QED 0.4
Compound (SMILES): Cc1ccc(N2CCOC(C(O)C(=O)Nc3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: ACVXWESSNHMPPX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.42, ALogP 1.01, HBA 5, HBD 4, PSA 128.74, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: ZGECNGYSNOXKLD-DHIUTWEWSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.58, ALogP 1.77, HBA 7, HBD 4, PSA 162.88, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2ccc(C)cc2)C(=O)C1C(O)C(=O)Nc1ccc2c(N)nccc2c1
InChIKey: NAIJZRKUPCZCLM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.5, ALogP 1.69, HBA 6, HBD 3, PSA 128.86, QED 0.56
Compound (SMILES): Cc1ccc(N2CCCO[C@H]([C@@H](O)C(=O)Nc3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: PDWAMQYZAORXSO-QZTJIDSGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.45, ALogP 1.4, HBA 5, HBD 4, PSA 128.74, QED 0.45
Compound (SMILES): N#Cc1ccccc1N1CCO[C@H](C(O)C(=O)Nc2ccc3c(c2)CNC3=N)C1=O
InChIKey: GXXMWTWWTOOQLD-QRWMCTBCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.41, ALogP 0.72, HBA 6, HBD 4, PSA 138.54, QED 0.59
Compound (SMILES): N=C1NCc2cc(NC(=O)C(O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc21
InChIKey: ZRZGZVHVOBYTAY-BPGUCPLFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.51, ALogP 0.46, HBA 7, HBD 4, PSA 144.29, QED 0.46
Compound (SMILES): Nc1noc2cc(NC(=O)C(O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)c(F)cc12
InChIKey: HXHGCAUIWUKGBT-GFOWMXPYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.47, ALogP 0.89, HBA 9, HBD 3, PSA 160.46, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MMNLRKBXBZVHGM-QZTJIDSGSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition Assay : Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances dissolved in buffer A (50 mM α,α,α-tris (hydroxymethyl)methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (2.0 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then measured the fluorescence value (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.45, ALogP 1.01, HBA 5, HBD 4, PSA 128.74, QED 0.43
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: IVOACCSOISMVBL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Enzyme Assay: All rate-based assays were performed in black 384-well polypropylene polymerase chain reaction (PCR) microplates (Abgene) in a total volume of 30 μL. Substrate 4-methylumbelliferyl butyrate (4MU-B; Sigma) and either purified mutant MGL (mut-MGLL 11-313 L179S L186S) or purified wild type MGL (wt-MGLL 6H-11-313) were diluted separately into 20 mM PIPES buffer (pH=7.0), containing 150 mM NaCl and 0.001% Tween 20. Compounds of formula (I) were pre-dispensed (50 nL) into the microplate using a liquid handling dispenser prior to adding 4MU-B (25 μL of 1.2× solution to a final concentration of 10 μM) followed by enzyme (5 μL of a 6× solution to a final concentration of 5 nM) to initiate the reaction. Final compound concentrations ranged from 17 to 0.0003 μM. The fluorescence change due to 4MU-B cleavage was monitored with excitation and emission wavelengths of 335 and 440 nm, respectively, and a bandwidth of 10 nm (Safire2, Tecan) at 37° C. for 5 min.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 489.58, ALogP 3.51, HBA 6, HBD 0, PSA 61.68, QED 0.44
Compound (SMILES): CCc1ccc(C2CC(C(=O)Nc3ccccc3)CN(C(=O)C(C)(C)CF)C2)cc1
InChIKey: IKTOOZHJDFEYBL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.53, ALogP 4.82, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCc1ccc(C2CC(C(=O)Nc3ccccc3)CN(C(=O)CCOC)C2)cc1
InChIKey: ZTCNUJVSSQQHQZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.51, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCc1ccc(C2CC(C(=O)Nc3ccccc3)CN(C(=O)C3(CC)COC3)C2)cc1
InChIKey: KPBZDHBPOUKYIH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.55, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCc1ccc(C2CC(C(=O)Nc3ccccc3)CN(C(=O)c3scnc3C)C2)cc1
InChIKey: FOOYAKJFNSHGKI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.58, ALogP 4.9, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CCc1ccc(C2CC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cn3)CN(C(=O)C3CCCC3)C2)cc1
InChIKey: MJYIFEBVNYEKTP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 549.64, ALogP 6.63, HBA 3, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): CCc1ccc(C2CC(NC(=O)C(C)(C)C)CN(C(=O)C3CCCC3)C2)cc1
InChIKey: HIPFDKHTVIPUJW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.56, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCc1ccc(C2CC(NC(=O)Nc3ccccc3)CN(C(=O)N3CCCC3)C2)cc1
InChIKey: ZWCJKYIKDHSWMF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 420.56, ALogP 4.44, HBA 2, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CCc1ccc(C2CC(NC(=O)N(C)c3ccccc3)CN(C(=O)C3CCCC3)C2)cc1
InChIKey: DBERYODNBGZKAA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: Platelet membranes are incubated with 12 nM [3H]haTRAP and test substance in different concentrations in a buffer (50 mM Tris pH 7.5, 10 mM magnesium chloride, 1 mM EGTA, 0.1% BSA) at room temperature for 80 min. Then the mixture is transferred to a filter plate and washed twice with buffer. After addition of scintillation liquid, the radioactivity on the filter is measured in a beta counter.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.6, ALogP 4.97, HBA 2, HBD 1, PSA 52.65, QED 0.72