lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CCOCC1
InChIKey: PWYDGONVZDPOOJ-XYCFSGNMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.09, ALogP 5.82, HBA 9, HBD 1, PSA 120.95, QED 0.28
Compound (SMILES): COCCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)C1CC1
InChIKey: DIRJRRUNHWLADV-MLHGEARCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 553.06, ALogP 5.43, HBA 9, HBD 1, PSA 120.95, QED 0.26
Compound (SMILES): CCOC(c1cscn1)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: IOVLEIOWCGXBIH-PGUYCLEYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.09, ALogP 5.9, HBA 10, HBD 1, PSA 124.61, QED 0.25
Compound (SMILES): CC(F)(c1ccccc1F)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: CIPDXPRHJKCMTE-HBKKXGJPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.02, ALogP 6.69, HBA 7, HBD 1, PSA 102.49, QED 0.25
Compound (SMILES): CCCC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: UEUXRNCWJPEKRJ-JHJOSGQCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.05, ALogP 5.85, HBA 8, HBD 1, PSA 111.72, QED 0.29
Compound (SMILES): COCC(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
InChIKey: QGEBAEHSDJMFPB-CMTYHBQSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497, ALogP 5.07, HBA 8, HBD 1, PSA 111.72, QED 0.38
Compound (SMILES): COCC(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1
InChIKey: BOHJWRUCGNOBMS-GQRAJKLCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.03, ALogP 5.63, HBA 8, HBD 1, PSA 111.72, QED 0.34
Compound (SMILES): CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1)C1CC1
InChIKey: PJGMHURMTNPVFZ-RNFMHXQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.06, ALogP 6.36, HBA 8, HBD 1, PSA 111.72, QED 0.28
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nnc2c1
InChIKey: NDUAHACMVSARNG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.58, ALogP 4.78, HBA 7, HBD 2, PSA 96.18, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
InChIKey: BOQLSYBMPFBUNE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.63, ALogP 4.64, HBA 8, HBD 2, PSA 95.93, QED 0.39
Compound (SMILES): C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(=N)(=O)CCO)cc2)ncc1Br
InChIKey: KJSJBGZSEZVHMS-CTCMXSBHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.36, ALogP 2.56, HBA 8, HBD 5, PSA 131.22, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
InChIKey: GNODSQUZRSUVER-QILFFNKJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.36, ALogP 3.21, HBA 8, HBD 4, PSA 120.22, QED 0.52
Compound (SMILES): COc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: VEMUNZLIOXAWMA-VQLJPOJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.38, ALogP 3.6, HBA 8, HBD 4, PSA 120.22, QED 0.5
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIKey: BIOJVWLNPPOUGW-RRSIMWOXSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.38, ALogP 3.98, HBA 7, HBD 4, PSA 110.99, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: GKJRCQIJVHMRJB-RRSIMWOXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.38, ALogP 3.9, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1
InChIKey: JESNSKPPMWEWAT-JKGBWWFKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.56, ALogP 2.75, HBA 9, HBD 2, PSA 109.02, QED 0.63
Compound (SMILES): CC(=O)NCCC1CCc2ccc3ncoc3c21
InChIKey: UIXNWQVVFDFZFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 244.29, ALogP 2.38, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CC(=O)NCC[C@H]1CCc2ccc3nc(C)oc3c21
InChIKey: CCRUCMHMQXUZAT-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 258.32, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)oc3c21
InChIKey: JROBZLKCLLSHNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 272.35, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: JDFVYDLICOGWLH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 274.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: FIPHYUVXAUQDEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 272.35, ALogP 2.95, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(C4CC4)oc3c21
InChIKey: VHYLEDFZPNVEME-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1nc2ccc3c(c2o1)C(CCNC(C)=O)CC3
InChIKey: HYWXBNWGKSZHFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 274.32, ALogP 2.39, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-DFQSSKMNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: JHKBBDALNAZURK-CEXWTWQISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.45, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: KKKHMKQUVHHTJX-GDAAHCPNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.44, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: LBLSSIHBMJKAIZ-GDAAHCPNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.89, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: KLJDDHMAENWYIR-DZJPNTAKSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-DZJPNTAKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-VHYIGOAFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: VHBCENDEKXXWEY-HSALFYBXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 438.49, ALogP 0.91, HBA 8, HBD 1, PSA 119.31, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: KYTNNKTVWKSLGW-IJXRJRJASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.48, ALogP 0.86, HBA 8, HBD 1, PSA 119.31, QED 0.71
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: OGRMAGULSQOTTD-IJXRJRJASA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.93, ALogP 1.13, HBA 8, HBD 1, PSA 119.31, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2CC[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: DRETYBQYKAFRPH-BHOULKKZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.16, HBA 8, HBD 1, PSA 119.31, QED 0.72
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: RHGFQOZUQWCCRF-UEWVETAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.51, ALogP 1.1, HBA 8, HBD 1, PSA 119.31, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-UEWVETAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-VWIQXFRCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: CCMWMJVCRVOQCI-MJUUVYJYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.99, ALogP 1.76, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-VXSCBNMQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-FVTFTPSCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: GXCSFFZWKWHFDR-YKHRXLODSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.53, ALogP 2.31, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: AWBHNFADBGSDNV-YKHRXLODSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.98, ALogP 2.58, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-IPNZSQQUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): C=CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGJCCYIQQWGXPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CBr)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: OQSRIANAPJZHQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 342.2, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CSCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UKJLMBLWPDZLHI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CC(=O)C(F)(F)F)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KWRGAOBTEJFQNZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 3.76, HBA 4, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: NEOIDMZZPHMQGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.39, ALogP 2.21, HBA 6, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): O=C(CO)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WDXJRMDLJLFHJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC(=O)SCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: JMAFKCNVKFAFKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.52, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): C/C(Nc1cccc(-c2cnc3ccccc3n2)c1)=C1/CCOC1=O
InChIKey: OVYDXXKVYSACFG-DTQAZKPQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.93, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UTRHHFSIOSRYJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.19, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KNEXQBOAZRVEDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.45, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): O=C(CN1CCC(O)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: VECQMWJFKBDJJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.69, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): O=C(CN1CCNCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UZPNZHIJJIFKNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.42, ALogP 2.14, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): NS(=O)(=O)CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ICPUCFAQDXLBNY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.91, HBA 5, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: VKQZQIDNZZTHCQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Calcium Mobilization Assay: Calcium mobilization assay using Bradykinin-1 receptor.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 533.95, ALogP 3.76, HBA 8, HBD 2, PSA 135.79, QED 0.38
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](COC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIKey: SUHGYTPTNGVBFO-KDXDQFODSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition Assay: The ability of the substances to inhibit the SGLT-2 activity may be demonstrated in a test set-up in which a CHO-K1 cell line (ATCC No. CCL 6 1) or alternatively an HEK293 cell line (ATCC No. CRL-1573) is stably transfected with an expression vector pZeoSV (Invitrogen, EMBL accession number L36849) which contains the cDNA for the coding sequence of the human sodium glucose co-transporter 2 (Genbank Ace. No. NM003041) (CHO-hSGLT2 or HEK-hSGLT2). These cell lines transport 14C-labelled alpha-methyl-glucopyranoside (14C-AMG, Amersham) into the interior of the cell in sodium-dependent manner.The SGLT-2 assay is carried out as follows: CHO-hSGLT2 cells are cultivated in Ham's F12 Medium (BioWhittaker) with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen), and HEK293-hSGLT2 cells are cultivated in DMEM medium with 10% foetal calf serum and 250 ug/mL zeocin (Invitrogen). The cells are detached from the culture flasks by washing twice with PBS.
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.6, ALogP 1.66, HBA 9, HBD 4, PSA 140.7, QED 0.39
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1
InChIKey: XFQXLZJUIKQXOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1
InChIKey: NHXVGMQFCYBLTL-ZWNOBZJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N
InChIKey: YMMNFBQYTKNEGM-UKRRQHHQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 477.54, ALogP 2.6, HBA 9, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1
InChIKey: OSBCYEMTQYPIMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): CCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(OC)CC1
InChIKey: NQHWHFYLQUZHKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.204 nM (pChEMBL 9.6899995803833)
Descriptors: MW 491.57, ALogP 3.08, HBA 9, HBD 3, PSA 124.32, QED 0.48
Compound (SMILES): COC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C2CC2)CCC1N
InChIKey: VRZLMIQDXYQFMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 503.58, ALogP 3.4, HBA 9, HBD 3, PSA 124.32, QED 0.47
Compound (SMILES): CO[C@H]1CCC(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CC[C@@H]1N
InChIKey: JEDVVRARJJKKAC-GQHGFMKCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 458.56, ALogP 3.52, HBA 8, HBD 3, PSA 121.08, QED 0.5
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)CC(C)(O)C1
InChIKey: CATWESQSWJEUNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 476.55, ALogP 3.39, HBA 8, HBD 4, PSA 132.08, QED 0.43
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C2(CCO2)CC1
InChIKey: XSGMTEFIPWCDQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 489.55, ALogP 2.74, HBA 9, HBD 3, PSA 124.32, QED 0.51
Compound (SMILES): COC1CCC(c2c(NC(=O)c3nc(-c4ccccc4F)sc3N)cnn2C)CCC1N
InChIKey: JEDVVRARJJKKAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.976 nM (pChEMBL 9.010000228881836)
Descriptors: MW 458.56, ALogP 3.52, HBA 8, HBD 3, PSA 121.08, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: IVLLKNCAVYHIFI-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 577.69, ALogP 0.85, HBA 9, HBD 3, PSA 158.24, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(Cc4ccc(F)cc4)CC3)cc2)c2ccccc2n1
InChIKey: UWCNFKCKFSEPKW-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 = 9254 nM (pChEMBL 5.03000020980835)
Descriptors: MW 607.71, ALogP 3.23, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO)CC1
InChIKey: UFNKXVJYCDHZQW-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.65, ALogP 1.91, HBA 8, HBD 3, PSA 124.1, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN([C@@H](CNS(=O)(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NO)CC2)cc1
InChIKey: OEKBBQNVZPGHFU-HKBQPEDESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.75, ALogP 3.4, HBA 8, HBD 3, PSA 124.1, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NVPQXUAYORUQIU-SANMLTNESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.68, ALogP 2.07, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: IUVIWMVVODOSQU-MHZLTWQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.77, ALogP 1.88, HBA 9, HBD 3, PSA 158.24, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: AHKGXKHDKHAJDE-SANMLTNESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The molecules are dose-response tested on the following enzymes: MMP1, MMP3, MMP9, ADAM9 and ADAM10, according to the same protocol as that described for the TACE enzyme in example 28, but with different substrates (MMP R&D systems, reference: P126-990, and ADAM R&D systems, reference: ES003).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.74, ALogP 1.63, HBA 9, HBD 3, PSA 158.24, QED 0.22
Compound (SMILES): COc1ccnc(N2CC3CN(C(=O)c4cccc5ccccc45)CC3C2)n1
InChIKey: GBOGADFPCXULPQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Biological Assay: The in vitro affinity of the compounds for the human orexin-1 and orexin-2 receptors was determined by competitive radioligand binding using [3H]SB SB674042 (1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) (Langmead et al., British Journal of Pharmacology 2004, 141:340-346) and [3H]EMPA (N-ethyl-2[(6-methoxy-pyridin-3-yl)-(toluene-2-sulfonyl)-amino]-N-pyridin-3-ylmethyl acetamide) (Malherbe et al., British Journal of Pharmacology, 2009, 156(8), 1326-1341), respectively. The in vitro functional antagonism of the compounds on the human orexin-1 and orexin-2 receptors was determined using fluorometric imaging plate reader (FLIPR) based calcium assays.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.44, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.71