lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCC1O
InChIKey: XNFJUHZLDMOZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 473.59, ALogP 3.13, HBA 10, HBD 2, PSA 108.12, QED 0.45
Compound (SMILES): NC(=O)CC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIKey: LCZYDEORDCJMRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 488.57, ALogP 4.46, HBA 8, HBD 2, PSA 114.85, QED 0.39
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: AKQSCHLJARNVMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 33.77 nM (pChEMBL 7.46999979019165)
Descriptors: MW 555.72, ALogP 6.42, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: WSXAJVAWKDKQHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 1096.67 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.59, ALogP 4.47, HBA 5, HBD 4, PSA 108.14, QED 0.28
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: JTODDVDFMYBPGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 178.38 nM (pChEMBL 6.75)
Descriptors: MW 541.7, ALogP 6.03, HBA 5, HBD 4, PSA 108.14, QED 0.16
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIKey: HMTBXSCYSXEFRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590.17, ALogP 7.08, HBA 5, HBD 4, PSA 108.14, QED 0.12
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIKey: RISDMIZNEKTMBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 20.05 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.03, ALogP 5.13, HBA 5, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): CC(=O)O[C@@]12CCN(C(C)=O)[C@@H]1N(C(C)=O)c1ccc(OC(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: JCZCGQLHQOCURC-QZCRLSDHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 36.81 nM (pChEMBL 7.429999828338623)
Descriptors: MW 641.77, ALogP 5.58, HBA 8, HBD 2, PSA 130.17, QED 0.22
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: AFGFYJJNRLVSLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 58.17 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.62, ALogP 4.86, HBA 5, HBD 4, PSA 108.14, QED 0.25
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: APIRGAOTKZFKAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 377.54 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.64, ALogP 5.25, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: DZVVTCMRQZXZRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.67, ALogP 5.64, HBA 5, HBD 4, PSA 108.14, QED 0.19
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: HYWHYYQDFBRNJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 569.75, ALogP 6.81, HBA 5, HBD 4, PSA 108.14, QED 0.12
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cc12
InChIKey: UTQFNPJLIOYJFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 39.88 nM (pChEMBL 7.400000095367432)
Descriptors: MW 590.17, ALogP 7.08, HBA 5, HBD 4, PSA 108.14, QED 0.12
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cc12
InChIKey: MBBVMMONYFBGOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 3280.6 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.03, ALogP 5.13, HBA 5, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: KMMFIXOTKGBTSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 597.8, ALogP 7.59, HBA 5, HBD 4, PSA 108.14, QED 0.1
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc12
InChIKey: CPSSIDMPFSBMRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 625.86, ALogP 8.38, HBA 5, HBD 4, PSA 108.14, QED 0.08
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cc12
InChIKey: XVXDTYXMYWAMAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 632.25, ALogP 8.25, HBA 5, HBD 4, PSA 108.14, QED 0.09
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIKey: SPEKQSDIHIDYJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 632.25, ALogP 8.25, HBA 5, HBD 4, PSA 108.14, QED 0.09
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc12
InChIKey: FDPFEWCMKUTRHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 660.3, ALogP 9.03, HBA 5, HBD 4, PSA 108.14, QED 0.08
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OC(=O)NCCCCCCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cc12
InChIKey: JUBDOIQNUNJQNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition Assay: The biological activity of the compounds of general formula (I) towards the cholinesterase inhibition was evaluated using Ellman's method (Ellman, G. L.; Courtney, K. D.; Anders, B.; Featherstone, R. M. Biochem. Pharmacol. 1961, 7, 88-95).This method of evaluation of the cholinesterase inhibitors activity is based on the fact that acetyl/butyrylcholinesterase interacts with the inhibitor, which prevents the acetyl/butyrylcholine hydrolysis. The inhibitor causes the enzyme activity drop which is dependent on the inhibitor concentration. The enzyme unbound with the inhibitor is able to hydrolyze acetyl/butyrylthiocholine (ASCh/BSCh). The amount of the hydrolyzed ASCh/BSCh is measured indirectly, by quantification of the product of its reaction with DTNB (5,5Ã¢Â²-dithio-bis-2-nitrobenzoic acid). Ellman's method relies therefore on the spectrophotometric quantification of product of the reaction between acylthiocholine and DTNB.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.3, ALogP 9.03, HBA 5, HBD 4, PSA 108.14, QED 0.08
Compound (SMILES): COCCOc1ccn2c(C(=O)Nc3cccc4c3c(I)nn4Cc3ccccc3)cnc2c1
InChIKey: BHFHDPVAKGLLLD-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 567.39, ALogP 4.61, HBA 7, HBD 1, PSA 82.68, QED 0.22
Compound (SMILES): CCc1nn(Cc2ccccc2)c2cccc(NC(=O)c3cnc4cc(OCCOC)ccn34)c12
InChIKey: XOVQCTKJBWAVEC-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 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 469.55, ALogP 4.57, HBA 7, HBD 1, PSA 82.68, QED 0.32
Compound (SMILES): COCCOc1ccn2c(C(=O)Nc3cccc4c3c(C3CC3)nn4Cc3ccccc3)cnc2c1
InChIKey: RNDSNACPDQNWRG-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 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.56, ALogP 4.89, HBA 7, HBD 1, PSA 82.68, QED 0.3
Compound (SMILES): CCc1nn(Cc2ccccc2)c2ccc(Cl)c(NC(=O)c3cnc4cc(OCCOC)ccn34)c12
InChIKey: TZOZWWBEANSCHO-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 503.99, ALogP 5.23, HBA 7, HBD 1, PSA 82.68, QED 0.28
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: FRCSWNZVLDOHOS-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 410.48, ALogP 4.25, HBA 6, HBD 1, PSA 77.11, QED 0.47
Compound (SMILES): CCc1nn(Cc2ccc(C)nc2OC)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: RLORZIBXBXALAU-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 = 515.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.51, ALogP 4.26, HBA 7, HBD 1, PSA 86.34, QED 0.43
Compound (SMILES): CCc1nn(Cc2ccn(CCN3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: BQSDJUKRUZPTCH-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 = 3066.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.61, ALogP 2.65, HBA 9, HBD 2, PSA 97.31, QED 0.34
Compound (SMILES): CCc1nn(Cc2ccnn2CC(O)CO)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: WTSHRQHQDOBZTF-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 = 3002.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.51, ALogP 2.1, HBA 9, HBD 3, PSA 122.5, QED 0.33
Compound (SMILES): CCc1nn(Cc2cccc(OCCN)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: GXXWGDNJTAQYRE-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 = 454.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.52, ALogP 3.28, HBA 8, HBD 2, PSA 112.36, QED 0.37
Compound (SMILES): CCc1nn(Cc2cccc(OCCCN)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: ARZVFJGPRSELGZ-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 = 395.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.55, ALogP 3.67, HBA 8, HBD 2, PSA 112.36, QED 0.32
Compound (SMILES): CCc1nn(Cc2cccc(OCCCN(C)C)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: KCHPECAOGIUMIJ-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 = 4876.5 nM (pChEMBL 5.309999942779541)
Descriptors: MW 497.6, ALogP 4.27, HBA 8, HBD 1, PSA 89.58, QED 0.29
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N5CCNCC5)ccn34)c12
InChIKey: JCAJXAXPRGMXPH-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 = 903.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 522.61, ALogP 3.3, HBA 8, HBD 2, PSA 109.45, QED 0.35
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N5CCN(C)CC5)ccn34)c12
InChIKey: LICBRMUQOJOBQX-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 = 2558.8 nM (pChEMBL 5.590000152587891)
Descriptors: MW 536.64, ALogP 3.64, HBA 8, HBD 1, PSA 100.66, QED 0.36
Compound (SMILES): CCc1nn(Cc2cccc(CN3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: KYKZEZAPVYZWFT-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 = 3844.8 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.6, ALogP 3.35, HBA 8, HBD 2, PSA 92.38, QED 0.36
Compound (SMILES): CCc1nn(Cc2cccc(OC)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: WQNUKROXRQRGPR-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 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 426.48, ALogP 3.95, HBA 7, HBD 1, PSA 86.34, QED 0.44
Compound (SMILES): CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCOCC5)ccn34)c12
InChIKey: ULWIAWOTDYHSPR-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 = 145.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 539.64, ALogP 3.96, HBA 9, HBD 1, PSA 98.81, QED 0.3
Compound (SMILES): CCc1nn(Cc2cccc(OC3CCNC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIKey: WHNAGZDKIGOAKE-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 = 1396.9 nM (pChEMBL 5.860000133514404)
Descriptors: MW 481.56, ALogP 3.68, HBA 8, HBD 2, PSA 98.37, QED 0.37