lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc2c1C[C@H](O)C2)N[C@H]1CC[C@@H](c2cccc(F)c2)C1
InChIKey: HQLJSFBVHMPCSV-FHLIZLRMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye.
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.43, ALogP 3.74, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C(Nc1cccc2c1C[C@H](O)C2)N[C@@H]1CC[C@@H](c2ccccc2F)C1
InChIKey: CWCHZORHHWEPPM-BZUAXINKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.43, ALogP 3.74, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C(Nc1cccc2c1C[C@H](O)C2)N[C@H]1CC[C@@H](c2ccccc2F)C1
InChIKey: CWCHZORHHWEPPM-OWCLPIDISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.43, ALogP 3.74, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): CN1C(=O)CCc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)cccc21
InChIKey: LROUIROOTPZFRQ-DLBZAZTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.46, ALogP 4.05, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CN1C(=O)CCc2c(NC(=O)N[C@H]3CC[C@@H](c4ccccc4)C3)cccc21
InChIKey: LROUIROOTPZFRQ-SJORKVTESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.46, ALogP 4.05, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CCn1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1
InChIKey: MFKOCGITFPBMOA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 567.7, ALogP 3.7, HBA 10, HBD 1, PSA 97.75, QED 0.27
Compound (SMILES): CCn1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(C)C)CC6)ccn45)cccc32)n1
InChIKey: DUPMOGAVEOHSPS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 595.75, ALogP 4.48, HBA 10, HBD 1, PSA 97.75, QED 0.24
Compound (SMILES): CC(C)n1ccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1
InChIKey: OTOOTNLPTXHFGT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581.73, ALogP 4.27, HBA 10, HBD 1, PSA 97.75, QED 0.26
Compound (SMILES): CC(C)N1CCN(CCOc2ccn3c(C(=O)Nc4cccc5c4c(C4CC4)nn5Cc4ccn(C(C)C)n4)cnc3c2)CC1
InChIKey: ZNDRBXGELSYPCL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 609.78, ALogP 5.04, HBA 10, HBD 1, PSA 97.75, QED 0.22
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(Cl)ccn45)cccc32)n1
InChIKey: WZNXBTYYIBKDNY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 283.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.94, ALogP 5.22, HBA 6, HBD 1, PSA 77.11, QED 0.39
Compound (SMILES): CCc1nn(Cc2cccc(OCC(O)CO)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: CWLAWXOXPOZUCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 591.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 486.53, ALogP 2.67, HBA 9, HBD 3, PSA 126.8, QED 0.29
Compound (SMILES): CCc1nn(Cc2cccc(N3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: ZOCGXBBRKRAKLQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 1721.2 nM (pChEMBL 5.760000228881836)
Descriptors: MW 480.58, ALogP 3.35, HBA 8, HBD 2, PSA 92.38, QED 0.39
Compound (SMILES): CCc1nn(Cc2cccc(N3CCC(N)CC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: MTDIXALCKOOUHU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 1215.7 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.6, ALogP 3.87, HBA 8, HBD 2, PSA 106.37, QED 0.37
Compound (SMILES): CCc1nn(Cc2cnn(CC)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: MWFNPRQEFCHCNY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 1718.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.49, ALogP 3.76, HBA 7, HBD 1, PSA 82.04, QED 0.46
Compound (SMILES): CCc1nn(Cc2cnn(CC3CC3)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: TXWIDKJIHCZZPC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 977.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.52, ALogP 4.15, HBA 7, HBD 1, PSA 82.04, QED 0.41
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CC[N+](C)([O-])CC6)ccn45)cccc32)n1
InChIKey: MJSXGOGSMMWYMH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 621.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 580.69, ALogP 4.2, HBA 9, HBD 1, PSA 112.64, QED 0.21
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCNCC6)ccn45)cccc32)n1
InChIKey: CAXKGVJOTNGAST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 550.67, ALogP 3.85, HBA 9, HBD 2, PSA 101.61, QED 0.29
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4ccc(C#N)cn34)c12
InChIKey: JAAZNCOGTWVXOI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.49, ALogP 4.12, HBA 7, HBD 1, PSA 100.9, QED 0.45
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C(C)C)CC5)ccn34)c12
InChIKey: AHOPDFDFRKFFHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 580.74, ALogP 4.66, HBA 9, HBD 1, PSA 92.82, QED 0.26
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(C)C)CC6)ccn45)cccc32)n1
InChIKey: AXUOVBRFGFHGLX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 592.75, ALogP 4.97, HBA 9, HBD 1, PSA 92.82, QED 0.24
Compound (SMILES): CN1CCN(CCOc2ccn3c(C(=O)Nc4cccc5c4c(C4CC4)nn5Cc4cccn(C)c4=O)cnc3c2)CC1
InChIKey: MXKIRYLRJYOWKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 266.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 580.69, ALogP 3.19, HBA 10, HBD 1, PSA 101.93, QED 0.29
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(F)ccn45)cccc32)n1
InChIKey: PPLJRDUWNJIQBH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.48, ALogP 4.7, HBA 6, HBD 1, PSA 77.11, QED 0.43
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCC5CCN(C)CC5)ccn34)c12
InChIKey: YBTAJHGINIPTQK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 537.67, ALogP 4.97, HBA 8, HBD 1, PSA 89.58, QED 0.3
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(CC)CC5)ccn34)c12
InChIKey: BERKCXBJEPTHCW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.71, ALogP 4.27, HBA 9, HBD 1, PSA 92.82, QED 0.27
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@@H]5CCN(C)C5)ccn34)c12
InChIKey: IOENGKMAHFCZTK-JOCHJYFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 184.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 509.61, ALogP 4.33, HBA 8, HBD 1, PSA 89.58, QED 0.35
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC5CCN(C)CC5)ccn34)c12
InChIKey: LBUFCKYOYWAFIF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 523.64, ALogP 4.72, HBA 8, HBD 1, PSA 89.58, QED 0.33
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCCC5)ccn34)c12
InChIKey: PSQSEWPZOZBFIN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 172.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 523.64, ALogP 4.73, HBA 8, HBD 1, PSA 89.58, QED 0.3
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCOCC6)ccn45)cccc32)n1
InChIKey: JKGPSKZQQQRRMX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 305.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.65, ALogP 4.28, HBA 9, HBD 1, PSA 98.81, QED 0.29
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@H]5CCN(C)C5)ccn34)c12
InChIKey: IOENGKMAHFCZTK-QFIPXVFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 188.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.61, ALogP 4.33, HBA 8, HBD 1, PSA 89.58, QED 0.35
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCC5CN(C(=O)OC(C)(C)C)CCO5)ccn34)c12
InChIKey: GQNICPDQSVMIML-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 379.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 625.73, ALogP 5.27, HBA 10, HBD 1, PSA 125.11, QED 0.25
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCC(F)(F)CNC(=O)OC(C)(C)C)ccn34)c12
InChIKey: QYCDIIUTYOXKLV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 876.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.67, ALogP 5.79, HBA 9, HBD 2, PSA 124.67, QED 0.2
Compound (SMILES): CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C(C)C)CC5)ccn34)c12
InChIKey: OAIHCGHCJBYTAV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 583.74, ALogP 4.17, HBA 10, HBD 1, PSA 97.75, QED 0.25
Compound (SMILES): Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCCC6)ccn45)cccc32)n1
InChIKey: BNZGXMAPYYDKLP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.65, ALogP 5.04, HBA 8, HBD 1, PSA 89.58, QED 0.28
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[C@@H](OC)C5)ccn34)c12
InChIKey: BTJQRJYJFRQSRK-XMMPIXPASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 553.67, ALogP 4.35, HBA 9, HBD 1, PSA 98.81, QED 0.27
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC6CCC(C5)N6C)ccn34)c12
InChIKey: RZVNZCHZRAAISG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 578.72, ALogP 4.41, HBA 9, HBD 1, PSA 92.82, QED 0.28
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CC[C@H](OC)C5)ccn34)c12
InChIKey: BTJQRJYJFRQSRK-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: LANCE Ultra TR-FRET Assay: The ability of compounds of Formula I to inhibit cFMS was determined by the following assay. cFMS enzymatic activity was measured using the LANCE Ultra TR-FRET assay technology from PerkinElmer (Waltham, Mass.). Incubation mixtures contained the following: 50 mM NaHEPES, pH 7.3, 10 mM MgCl2, 0.5 mM MnCl2, 0.01% Triton X-100, 1 mM DTT, 1% DMSO, 10 uM ATP, 25 nM LANCE Ultra ULight-poly GAT and 0.5 nM cFMS in a total volume of 10 uL. The concentration of compounds of Formula I was varied over 10-point, 3-fold dilution series with 10,000 nM typically being the highest dose. Incubations were carried out in white ProxyPlate-384 Plus plates (PerkinElmer) at 22 C. for 20 minutes, after which 10 uL of a quench/detection solution was added containing 1x LANCE Detection Buffer, 2 nM LANCE EuW1024 Anti-phosphotyrosine (PY20) and 36 mM EDTA. After an additional 60 minutes incubation at 22 C., the assay plate was read on an EnVision 2103 Multilabel Reader (PerkinElmer).
Measurement: IC50 = 183.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.67, ALogP 4.35, HBA 9, HBD 1, PSA 98.81, QED 0.27