lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3nonc3c2)n1
InChIKey: WWHSLNLYXZELGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.36, ALogP 2.88, HBA 8, HBD 1, PSA 98.85, QED 0.56
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cnc3ccccc3c2)n1
InChIKey: VDKKTZLKDYNFMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccnc3ccccc23)n1
InChIKey: ODMAGZCVLUVPIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc3ncccc23)n1
InChIKey: MPPDLNMGISUZGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc3ncccc3c2)n1
InChIKey: OYDKXDPXBBJUEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc3cccnc23)n1
InChIKey: KJERGGOWECYESU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(F)c3cccnc23)n1
InChIKey: OKVBHOWRWPVOBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.4, ALogP 4.03, HBA 6, HBD 1, PSA 72.82, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(C)c3ncccc23)n1
InChIKey: FKKCWZQLSLQKIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.43, ALogP 4.2, HBA 6, HBD 1, PSA 72.82, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c3nc(C)ccc23)n1
InChIKey: ADWNPCKKPAZCGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.46, ALogP 4.21, HBA 7, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cncc3ccccc23)n1
InChIKey: ZJIZWLLLFOVVLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc3cnccc23)n1
InChIKey: PUYZFQKWHPXRFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.41, ALogP 3.89, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cc3c(Cl)cccc3[nH]2)n1
InChIKey: BXDFCRFFBIZFQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.86, ALogP 4.94, HBA 6, HBD 2, PSA 84.95, QED 0.4
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cc3cc(F)ccc3[nH]2)n1
InChIKey: ZQKQVLMULNLAFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.4, ALogP 4.42, HBA 6, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cccc(C(C)(C)O)c2)n1
InChIKey: FTYIVBVOAOEGSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.46, ALogP 4.03, HBA 7, HBD 2, PSA 89.39, QED 0.53
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(F)c(C(C)(C)O)c2)n1
InChIKey: UYHHDBZDDYXFPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.45, ALogP 4.17, HBA 7, HBD 2, PSA 89.39, QED 0.51
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3ccccc3s2)n1
InChIKey: PBYCGHARSQYKRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.45, ALogP 4.56, HBA 6, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): COc1ccc2oc(-c3nc(NCCc4ccc(F)cc4)nc(OC)n3)cc2c1
InChIKey: YNMKZKZXKQRRGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.41, ALogP 4.1, HBA 7, HBD 1, PSA 82.3, QED 0.51
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cccc(OC)c2C(C)(C)O)n1
InChIKey: XJOQISHBIHHUFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.48, ALogP 4.04, HBA 8, HBD 2, PSA 98.62, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: GJCWJFRLNGGHSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.89, ALogP 4.98, HBA 7, HBD 2, PSA 89.39, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(Cl)ccc3o2)n1
InChIKey: FZTKMXKMQQRSNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.83, ALogP 4.74, HBA 6, HBD 1, PSA 73.07, QED 0.51
Compound (SMILES): COCCS(=O)(=O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)ccc1Cl
InChIKey: CQFBJTLRHPSERP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.95, ALogP 3.41, HBA 8, HBD 1, PSA 103.3, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1
InChIKey: GVHCKZMZGCRHGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.98, ALogP 3.02, HBA 8, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)c(C(C)(C)O)c2)n1
InChIKey: UVMYUQCRHXVGBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.47, ALogP 4.34, HBA 8, HBD 2, PSA 98.62, QED 0.47
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(C)c(S(=O)(=O)NC3CC3)c2)n1
InChIKey: TTZAZZWWNZZIFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 505.55, ALogP 3.55, HBA 8, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): CCC(O)(CC)c1cccc(-c2nc(NCCc3ccc(F)cc3)nc(OC)n2)c1
InChIKey: SVJRUPQKAZZMAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.49, ALogP 4.35, HBA 6, HBD 2, PSA 80.16, QED 0.55
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(CO)c(S(=O)(=O)NC3CC3)c2)n1
InChIKey: MNVBRBXCQZDFJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.53, ALogP 2.27, HBA 8, HBD 3, PSA 126.33, QED 0.41
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2cccc(S(=O)(=O)NC3CC3)c2)n1
InChIKey: RNWPFYYGAHWTAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.52, ALogP 3.24, HBA 8, HBD 2, PSA 115.33, QED 0.42
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)n1
InChIKey: PVFUTOFNOLRSOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.95, ALogP 3.44, HBA 7, HBD 2, PSA 106.1, QED 0.49
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(OC)c(C#N)c2)n1
InChIKey: XKWNKVBOJARZTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.39, ALogP 3.22, HBA 7, HBD 1, PSA 92.95, QED 0.67
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCC(N)=O)c2)n1
InChIKey: JLFAXLTUCCQISG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.86, ALogP 2.86, HBA 7, HBD 2, PSA 112.25, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCCCNS(C)(=O)=O)c2)n1
InChIKey: BPJAEYJRXPVDQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.99, ALogP 3.31, HBA 8, HBD 2, PSA 115.33, QED 0.36
Compound (SMILES): COc1nc(NCCc2ccc(OC(F)F)cc2)nc(-c2ccc(Cl)c(OCC(N)=O)c2)n1
InChIKey: ZRGQVOYMWOGRFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.87, ALogP 3.32, HBA 8, HBD 2, PSA 121.48, QED 0.43
Compound (SMILES): COc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(OC)c(C(C)(C)O)c2)n1
InChIKey: YUCMYVVENLRMJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Affinity binding tests were performed according to the experimental conditions described by M. Rinaldi-Carmona in J. Pharmacol. Exp. Therap. 1998, 287, 644-650, with membranes derived either from rodent tissues or from recombinant cell lines in which the human CB2 receptors were expressed (Munro et al., Nature 1993, 365, 61-65). The affinity of the compounds is expressed in the form of the IC50 (concentration causing 50% inhibition of specific binding of the tritiated ligand used in vitro).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.49, ALogP 3.74, HBA 8, HBD 2, PSA 98.62, QED 0.49
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1
InChIKey: GYJTUKQKGFMUTI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.43, ALogP 2.25, HBA 5, HBD 1, PSA 55.56, QED 0.67
Compound (SMILES): NCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: LTNMFFICGCDWIR-JHLWKMQHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.41, ALogP 2.4, HBA 4, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
InChIKey: BUBDMZSKWQUTPR-WDZFZDKYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.38, ALogP 1.58, HBA 6, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1OC
InChIKey: URVWPCBRRQVMJC-WQLSENKSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.43, ALogP 1.86, HBA 6, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): O=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1
InChIKey: RFHUNIXPGHBTTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.32, ALogP 0.7, HBA 5, HBD 0, PSA 77.51, QED 0.76
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNCc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: GWTVSEKWJKUHKU-UYRXBGFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 442.56, ALogP 3.77, HBA 6, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
InChIKey: LUHOQEHJCOMYJI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.38, ALogP 3.89, HBA 8, HBD 1, PSA 80.24, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(C)nc(Cl)n3)C2=O)cc1
InChIKey: ADTXUBPKXFCUHW-UVTDQMKNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 435.96, ALogP 3.55, HBA 8, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: QHHYEOKIFJXFKN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.4, ALogP 3.25, HBA 7, HBD 0, PSA 79.86, QED 0.59
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: PDYACZOXYJHNLY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.54, ALogP 3.49, HBA 8, HBD 0, PSA 100.17, QED 0.47
Compound (SMILES): Cc1cccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: OKJYCTOXUDPOFF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.55, ALogP 5.31, HBA 8, HBD 0, PSA 92.75, QED 0.34
Compound (SMILES): Cc1cccc(N2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: PADYSLXFLATJTB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.56, ALogP 5.91, HBA 7, HBD 0, PSA 79.86, QED 0.31
Compound (SMILES): Cn1nnc2c(C#N)nc(-c3ccc(CCCO)c(C(F)(F)F)c3)cc21
InChIKey: UUEGOIKSIASJSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.33, ALogP 2.85, HBA 6, HBD 1, PSA 87.62, QED 0.77
Compound (SMILES): Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: IJNUKJZGFPTOHS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as follows: To a 384 well microtitre plate is added 10 μl of a 100 μM solution of test compound in assay buffer (100 mM sodium acetate pH5.5, 5 mM EDTA, 5 mM dithiothreitol) with 10% dimethylsulfoxide (DMSO), plus 20 μl of 250 μM solution of the substrate Z-Val-Val-Arg-AMC (7-amido-coumarine derivative of the tripeptide N-benzyloxy-carbonyl-Val-Val-Arg-OH) in assay buffer and 45 μl of assay buffer. 25 μl of a 2 mg/l solution of activated recombinant human cathepsin S, in assay buffer, is then added to the well, yielding a final inhibitor concentration of 10 μM.Enzyme activity is determined by measuring the fluorescence of the liberated aminomethylcoumarin at 440 nM using 390 nM excitation, at 20 minutes.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.43, ALogP 3.69, HBA 7, HBD 1, PSA 88.65, QED 0.66
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIKey: YYEOVZLKTIOHCA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.64, ALogP 4.74, HBA 8, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): COc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1
InChIKey: KITVCXXEZYZYEP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.63, ALogP 5.33, HBA 7, HBD 2, PSA 93.37, QED 0.38
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: ZTSBQXRJHOAALS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.68, ALogP 5.81, HBA 8, HBD 2, PSA 102.6, QED 0.3
Compound (SMILES): CC(C)Oc1cc(C2CCN(C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3OC(F)(F)F)c2n1
InChIKey: DNMDZYZOWVOBFJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 585.65, ALogP 6.7, HBA 8, HBD 2, PSA 102.6, QED 0.24
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3cnc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: ISLMPOLNYSOVQB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.67, ALogP 5.2, HBA 9, HBD 2, PSA 115.49, QED 0.32