lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: UOUSBBGCUMCZEG-WXGGJXKYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1070.18
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: MALFYRSONIGZDV-WXGGJXKYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1071.17
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SGUVFNPIWOHUMT-OFDRTADWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1084.21
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: WRBOVXPXWYUKHO-OFDRTADWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1085.19
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RLQHLELPSPEDPJ-OFDRTADWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1072.24
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RZFOKMNOCAQLCI-OFDRTADWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1072.24
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LQZTUMSSNFZEFV-IQSCWYJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1092.66
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DCOSVJTYYUGOGC-VWUVXGKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1078.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ITVFKSXIFRKUOS-IQSCWYJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1126.21
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MMBHRGOCQSTXRS-IQSCWYJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1126.21
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DNYQDGRNDXYRDY-VWUVXGKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1112.19
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SLZKONAGMRVCMC-VWUVXGKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Competitive Inhibition Assay: A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1112.19
Compound (SMILES): CCCc1cc(-c2ccc(CO)cc2)c2c(N)ncnn12
InChIKey: RPDDCKONLMNWLS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 282.35, ALogP 2.42, HBA 5, HBD 2, PSA 76.44, QED 0.77
Compound (SMILES): CCCc1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12
InChIKey: OPFDJAAGBLWTES-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 318.33, ALogP 2.7, HBA 5, HBD 2, PSA 76.44, QED 0.78
Compound (SMILES): Nc1ncnn2c(CCCO)cc(-c3ccc(CO)cc3)c12
InChIKey: HMDYFQZLRXGRHE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.35, ALogP 1.4, HBA 6, HBD 3, PSA 96.67, QED 0.66
Compound (SMILES): Nc1ncnn2c(CCCCO)cc(-c3ccc(CO)cc3)c12
InChIKey: FIIDTIHWNKYVLG-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.37, ALogP 1.79, HBA 6, HBD 3, PSA 96.67, QED 0.6
Compound (SMILES): Nc1ncnn2c(C(O)C3CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: MLTQWZGIFBGXTG-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.34, ALogP 2.19, HBA 6, HBD 3, PSA 96.67, QED 0.67
Compound (SMILES): Nc1ncnn2c(C(O)C3CCOCC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: RVVSXCANBGCJEO-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.39, ALogP 2.21, HBA 7, HBD 3, PSA 105.9, QED 0.63
Compound (SMILES): Nc1ncnn2c1c(-c1cc(F)c(CO)c(F)c1)cc2[C@H]1CC[C@H](O)CC1
InChIKey: FNCYKJHXAILKLO-UMSPYCQHSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.39, ALogP 2.77, HBA 6, HBD 3, PSA 96.67, QED 0.66
Compound (SMILES): Nc1ncnn2c(C3CCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: ZCKFOTLMGZMGPU-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 345.35, ALogP 1.83, HBA 6, HBD 3, PSA 88.47, QED 0.67
Compound (SMILES): Nc1ncnn2c(C3(O)CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: LXPMJANBDWUYCE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 375.38, ALogP 1.32, HBA 7, HBD 4, PSA 108.7, QED 0.55
Compound (SMILES): Nc1ncnn2c(C3CCNCC3)cc(-c3ccc(CO)cc3)c12
InChIKey: FTOVONKHJWIYDZ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.4, ALogP 1.94, HBA 6, HBD 3, PSA 88.47, QED 0.69
Compound (SMILES): Nc1ncnn2c([C@@H]3CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: ZRCJEYZLDGRQCQ-SNVBAGLBSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 359.38, ALogP 2.22, HBA 6, HBD 3, PSA 88.47, QED 0.67
Compound (SMILES): Nc1ncnn2c([C@H]3CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: ZRCJEYZLDGRQCQ-JTQLQIEISA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 359.38, ALogP 2.22, HBA 6, HBD 3, PSA 88.47, QED 0.67
Compound (SMILES): Cc1nc(-c2cc(-c3ccc(CO)cc3)c3c(N)ncnn23)cs1
InChIKey: IFBNNIZZKITMMY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.41, ALogP 2.9, HBA 7, HBD 2, PSA 89.33, QED 0.6
Compound (SMILES): Cc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1
InChIKey: LIXMKQTZSBXWIH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 373.39, ALogP 3.18, HBA 7, HBD 2, PSA 89.33, QED 0.58
Compound (SMILES): CCc1nc(-c2cc(-c3ccc(CO)cc3)c3c(N)ncnn23)cs1
InChIKey: IXKTYFOMGJJJCW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.44, ALogP 3.16, HBA 7, HBD 2, PSA 89.33, QED 0.59
Compound (SMILES): CCc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1
InChIKey: HGMJOYMHMCRCFK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 387.42, ALogP 3.43, HBA 7, HBD 2, PSA 89.33, QED 0.56
Compound (SMILES): Nc1nc(-c2cc(-c3ccc(CO)cc3)c3c(N)ncnn23)cs1
InChIKey: AINRMAAGGGIKBD-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.4, ALogP 2.18, HBA 8, HBD 3, PSA 115.35, QED 0.53
Compound (SMILES): Nc1ncnn2c(CN3CCNCC3)cc(-c3ccc(CO)cc3)c12
InChIKey: DHQHURJKTWBXGX-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.42, ALogP 0.88, HBA 7, HBD 3, PSA 91.71, QED 0.65
Compound (SMILES): Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(CO)cc3)c12
InChIKey: GFPNHNZUEXUZSR-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.4, ALogP 1.3, HBA 7, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): Nc1ncnn2c(CN3CCOCC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: NVPHVGCVUJNAAE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.38, ALogP 1.58, HBA 7, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(CO)c(Cl)c3)c12
InChIKey: TYAVOVZOPGMYBY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.84, ALogP 1.96, HBA 7, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): Cc1cc(-c2cc(CN3CCOCC3)n3ncnc(N)c23)ccc1CO
InChIKey: VBEWWHQIKLOZMW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.43, ALogP 1.61, HBA 7, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(CO)nc3)c12
InChIKey: LWMZMQWISXAVFG-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.39, ALogP 0.7, HBA 8, HBD 2, PSA 101.8, QED 0.72
Compound (SMILES): Nc1ncnn2c(CN3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIKey: BDZPEHOLBVDUOY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated radio label (flashplate assay). Test compounds diluted in DMSO are mixed with a suitable substrate / co-substrate (here: bio- tinylated a-casein and 3P-ATP) in a corresponding assay buffer. Addition of the enzyme of interest (here: ALKl kinase) starts the enzyme reaction. The enzyme-catalyzed incorporation of radio label into the substrate is measured via scintillation. Incorporated radio label is separated from free radio label via specific binding of the biotinylated substrate to strepavidin-coated microliter plates (flashplates) and concomitant washing steps. The scintillation signal intensity (counts per minutes, cpm) is proportional to the enzyme activity. Enzyme inhibition results in a decreased signal intensity. IC50 values of the test compounds are determined by cpm-versus-[I] plots. Reaction buffer: Reaction buffer contains 50 mM Tris pi I 8.0 (Sigma), 1 mM MnCi2 (Sigma), 0.01% Nonidet P40 (Fluka).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.71, HBA 7, HBD 3, PSA 99.91, QED 0.63