lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1Cl
InChIKey: WCVALWWIGOSVCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 30190 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.76, ALogP 3.71, HBA 6, HBD 0, PSA 55.97, QED 0.56
Compound (SMILES): c1coc(-c2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: YQBKKVIOJKKXIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): c1cc(-c2nnc3sc(-c4ccoc4)nn23)ccn1
InChIKey: ZHSPLPCMTHYDMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): Cc1occc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: BLFLWGYGCGORRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 51180 nM (pChEMBL 4.289999961853027)
Descriptors: MW 283.32, ALogP 2.82, HBA 7, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RVIOSYAOITZWNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.41, ALogP 3.24, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Oc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: YSNNFKZOYIGHRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 54050 nM (pChEMBL 4.269999980926514)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Oc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: RELWITICUCJQPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 325.35, ALogP 2.53, HBA 8, HBD 1, PSA 85.43, QED 0.62
Compound (SMILES): Cc1ccccc1OCc1nn2c(-c3ccncc3)nnc2s1
InChIKey: PINHDDJHDUBFCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 41480 nM (pChEMBL 4.380000114440918)
Descriptors: MW 323.38, ALogP 3.14, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: ACNCTYMZXJIROI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.38, ALogP 2.84, HBA 8, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): Fc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SCBGEFUAAJGPPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 36840 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.34, ALogP 2.97, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)N1
InChIKey: VQSLORATCUBFCL-QPPQHZFASA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.2, ALogP -1.36, HBA 5, HBD 3, PSA 99.1, QED 0.57
Compound (SMILES): O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)C(=O)N1
InChIKey: WGPOVDZEGVBLPX-XVFCMESISA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 248.21, ALogP -1.66, HBA 5, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)C(=O)N1
InChIKey: WGPOVDZEGVBLPX-PXBUCIJWSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 248.21, ALogP -1.66, HBA 5, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIKey: VUDZSIYXZUYWSC-DBRKOABJSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.22, ALogP -1.57, HBA 5, HBD 4, PSA 102.26, QED 0.48
Compound (SMILES): O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: RTGAEUWOUHUIHP-FMDGEEDCSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.23, ALogP -1.86, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: RTGAEUWOUHUIHP-JAJWTYFOSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.23, ALogP -1.86, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): O=C1N[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIKey: VUDZSIYXZUYWSC-XZBKPIIZSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.22, ALogP -1.57, HBA 5, HBD 4, PSA 102.26, QED 0.48
Compound (SMILES): O=C1N[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: RTGAEUWOUHUIHP-OZRXBMAMSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.23, ALogP -1.86, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): O=C1N[C@@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: RTGAEUWOUHUIHP-DWOUCZDBSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.23, ALogP -1.86, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): O=C1NCCCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIKey: MJVPVNQIMRZMTQ-FSDSQADBSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.22, ALogP -0.88, HBA 4, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): O=C1NCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: DINLEAHFNSLTEA-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human recombinant cytidine deaminase assessed as cytidine to uridine formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.23, ALogP -1.18, HBA 4, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIKey: ZPTBLXKRQACLCR-XVFCMESISA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Inhibition of human cytidine deaminase by spectrophotometrically
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.22, ALogP -2.63, HBA 6, HBD 4, PSA 119.33, QED 0.42
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: LQCUMLOMFBTKNQ-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.42, ALogP 1.7, HBA 7, HBD 4, PSA 131.84, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: WDVJRXQKCPLXTN-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 355.45, ALogP 1.96, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CCCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BSEKTGUNECMPGZ-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.47, ALogP 2.35, HBA 7, HBD 4, PSA 131.84, QED 0.59
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C2CC2)n1
InChIKey: GEMHYLOIOLQZNH-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.46, ALogP 2.27, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CC(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: DJRLVHJVKUASQC-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.47, ALogP 2.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: VYFZIPUVTIMYCJ-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.41, ALogP 1.84, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
InChIKey: XJZVCDVZCRLIKN-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1Cl
InChIKey: RPLRVRTUXULVOV-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.86, ALogP 2.36, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c1
InChIKey: PZCQORPULJWJRQ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.45, ALogP 2.01, HBA 7, HBD 4, PSA 131.84, QED 0.64
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2c(n1)CCC2
InChIKey: WPELTQURDISYSR-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.46, ALogP 1.88, HBA 7, HBD 4, PSA 131.84, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1OC
InChIKey: STNAXKXNXRFLMU-WDEREUQCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 1.41, HBA 9, HBD 4, PSA 150.3, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C
InChIKey: GFNVZTPIIHODFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.35, ALogP 0.7, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): Cc1ccc(Nc2cc(OCCN)nnc2C(N)=O)nc1C
InChIKey: GNWJUXAUPOXQFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as anti-human IgM-induced CD69 protein expression preincubated for 30 mins followed by anti-human IgM addition measured after 20 hrs by flow cytometric analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.34, ALogP 0.67, HBA 7, HBD 3, PSA 129.04, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c1
InChIKey: YUBNUBGRKUDBTN-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cccc(Nc2cc(Oc3cccc(F)c3)nnc2C(N)=O)n1
InChIKey: VZTTZPLGSADLLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.33, ALogP 2.95, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): NC(=O)c1nnc(NC2CCCCC2)cc1Nc1cccc(C2CC2)n1
InChIKey: QMOISTYNOCNAEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.44, ALogP 3.34, HBA 6, HBD 3, PSA 105.82, QED 0.74
Compound (SMILES): CC(C)(C)c1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChIKey: BCALBNNCQZJQOK-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.5, ALogP 2.69, HBA 7, HBD 4, PSA 131.84, QED 0.62
Compound (SMILES): CC(C)C[C@H](CN)Nc1cc(Nc2cccc(C(C)(C)C)n2)c(C(N)=O)nn1
InChIKey: MXHGIPNEGMISFM-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.52, ALogP 2.8, HBA 7, HBD 4, PSA 131.84, QED 0.55
Compound (SMILES): Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: FOVSNASTDPXXSC-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 383.5, ALogP 2.83, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): CCCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)ccc1OC
InChIKey: FJSABKGERULOPQ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.5, ALogP 2.36, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: QSAQGWNYEHBCEH-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.5, ALogP 2.53, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)nc1C(C)C
InChIKey: BZQIGXCSZVOECS-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 1.37, HBA 9, HBD 4, PSA 150.3, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: NUKCYKDQOKEXIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.41, ALogP 1.52, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): COc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C(C)C
InChIKey: DYARMNPMAGCVMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.41, ALogP 1.22, HBA 8, HBD 4, PSA 141.07, QED 0.56
Compound (SMILES): CCCc1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1OC
InChIKey: BASSYYDTNNLLSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.41, ALogP 1.05, HBA 8, HBD 4, PSA 141.07, QED 0.53
Compound (SMILES): CC(C)c1nc(Nc2cc(N[C@@H]3CCOC[C@@H]3N)nnc2C(N)=O)ccc1F
InChIKey: BUVISXHSPQDMOD-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK (360 to 635) using biotin-EPEGDYEEVLE as substrate preincubated for 10 mins followed by substrate/ATP/[33Pgamma]ATP addition measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 389.44, ALogP 1.5, HBA 8, HBD 4, PSA 141.07, QED 0.58
Compound (SMILES): CC(C)c1nc(Nc2cc(NCCN)nnc2C(N)=O)ccc1F
InChIKey: LMIJWMKERJOIOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 333.37, ALogP 1.35, HBA 7, HBD 4, PSA 131.84, QED 0.6
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(NC(C)CCCN(C)C)n1
InChIKey: HYOHIKTYHWSZKP-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 in human MDA-MB-435 cells after 24 hrs by G-LISA assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 393.54, ALogP 4.11, HBA 7, HBD 3, PSA 91.99, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21
InChIKey: AFTZZRFCMOAFCR-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 in human MDA-MB-435 cells after 24 hrs by G-LISA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.56, ALogP 4.48, HBA 7, HBD 2, PSA 67.24, QED 0.4
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: UMSGZRMQPSIHHW-BNIPGBBVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins measured without activation by GSH by colorimetric analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 574.51, ALogP 2.96, HBA 10, HBD 1, PSA 203.24, QED 0.14
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: ZTILXVUHIIMORJ-GXVXDJONSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins measured without activation by GSH by colorimetric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.5, ALogP 3.1, HBA 10, HBD 1, PSA 203.24, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: XPUFUQLOOZFGID-GFAJNXTCSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1155.97
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PLPYVXNPZDPGJJ-XVKLEQHPSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1535.29
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GEUBDIOSUZLMAX-ZWFIBOQLSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1914.61
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%12C(=O)O)[C@@H]%11NC(C)=O)O[C@@H]%10C(=O)O)[C@@H]9NC(C)=O)O[C@@H]8C(=O)O)[C@@H]7NC(C)=O)O[C@@H]6C(=O)O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZKPVXCKWFSTZIT-OMUUTGNTSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2293.92
Compound (SMILES): Nc1cccc2c1CCNC2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 900000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 148.21, ALogP 0.91, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): Cc1cc(N)c(N)cc1Cl
InChIKey: HOFKXNBVTNUDSH-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 5400000 nM (pChEMBL 2.2699999809265137)
Descriptors: MW 156.62, ALogP 1.81, HBA 2, HBD 2, PSA 52.04, QED 0.56
Compound (SMILES): Cc1nc[nH]c1CN1CCc2ccccc2C1
InChIKey: YMDNLKUYUOOVMM-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 4600000 nM (pChEMBL 2.3399999141693115)
Descriptors: MW 227.31, ALogP 2.28, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): Cc1nc[nH]c1CN1CCc2cccc(N)c2C1
InChIKey: IMWCZDDKZOUUNI-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 242.33, ALogP 1.86, HBA 3, HBD 2, PSA 57.94, QED 0.79
Compound (SMILES): CC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIKey: KSRHASDCOAHRSY-DTXAHMJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.55, ALogP 3.52, HBA 6, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): CC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@]13O
InChIKey: QQZUFGGTELUCTG-OENGMGLDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.55, ALogP 2.64, HBA 7, HBD 1, PSA 85.3, QED 0.68
Compound (SMILES): CC[C@H]1[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@H]13
InChIKey: SVSUKQDSRBZWNP-QVMKZURUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.51, ALogP 2.27, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CC[C@@H]1[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@H]13
InChIKey: SVSUKQDSRBZWNP-ORTICVPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 2.27, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CC[C@@H]1[C@H]2OC(=O)[C@@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIKey: SVSUKQDSRBZWNP-DMGQJRCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 391.51, ALogP 2.27, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H]2OC(=O)[C@@](C)(O)[C@@H]2[C@@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIKey: SVSUKQDSRBZWNP-ASEVHZGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 391.51, ALogP 2.27, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CC[C@H]1[C@H]2OC(=O)[C@@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@H]13
InChIKey: SVSUKQDSRBZWNP-MYKAZKENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 2.27, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): Nc1ccn([C@@H]2O[C@H]([C@H](O)CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+]
InChIKey: GJJHPZVVJPNGOC-UQVVQIEVSA-L
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Competitive inhibition of 5'-nucleotidase (unknown origin) using varying level of IMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1000000 nM (pChEMBL 3)
Descriptors: MW 337.23, ALogP -3.02, HBA 9, HBD 6, PSA 188.36, QED 0.31
Compound (SMILES): CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: RKILQDBEPHSTGP-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1
InChIKey: ZEWPRVBMQMQROZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC1(C)CCCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)C1
InChIKey: DUHXDQPGUINDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)CC1
InChIKey: GTQSNWXKTIFPBY-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.57, ALogP 4.28, HBA 8, HBD 2, PSA 83.79, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1
InChIKey: SIEQAYSHYKILTK-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.56, ALogP 3.67, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N)CC5)cn4)nc32)CC1
InChIKey: OPJBZLDDGJGVCQ-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.6, ALogP 4.8, HBA 8, HBD 2, PSA 97.78, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2)CC1
InChIKey: REZSMOYMCKDNEU-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.65, ALogP 5.4, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: AXXUSLKWELMYSS-KESTWPANSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.64, ALogP 4.79, HBA 9, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2F)CC1
InChIKey: AJFKYSBQAUFOAW-KESTWPANSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.64, ALogP 5.54, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(N(C)C)CC1
InChIKey: VFNJLPYDAYDGKC-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.68, ALogP 5.41, HBA 9, HBD 1, PSA 84.23, QED 0.37
Compound (SMILES): C[C@@H](O)CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: CQMZJAORBQTGTR-KCZVDYSFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.69, ALogP 4.55, HBA 10, HBD 2, PSA 108.12, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)nc32)CC1
InChIKey: ICVHMFOFVOYFPB-IYARVYRRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.6, ALogP 2.91, HBA 10, HBD 2, PSA 125.19, QED 0.42