lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCc4ncccc4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: UYODWJJWEBPJCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 478.53, ALogP 3.82, HBA 6, HBD 1, PSA 97.89, QED 0.45
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KTOUXFUSEFFTIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 488.57, ALogP 2.36, HBA 7, HBD 2, PSA 108.47, QED 0.53
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: QSWDLPGTHDVTAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 543.58, ALogP 3.62, HBA 8, HBD 1, PSA 114.27, QED 0.38
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: PMYRNYKUOVLEMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 520.58, ALogP 3.15, HBA 7, HBD 1, PSA 97.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: FVKLSWBTKPIXFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 506.56, ALogP 2.5, HBA 7, HBD 2, PSA 108.47, QED 0.51
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: LWJMVOBSLCHODM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 557.61, ALogP 3.92, HBA 8, HBD 1, PSA 114.27, QED 0.37
Compound (SMILES): N#C/C(=C\c1nn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1
InChIKey: LYFOIVOURXRPDK-WOJGMQOQSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX in human Hep3B cells using lysophosphatidylcholine as substrate preincubated for 15 mins followed by substrate addition measured after 1.5 to 3 hrs by choline release assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 431.85, ALogP 5.64, HBA 4, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChIKey: JGNVAVQZDSOAGO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using FS3 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 432.52, ALogP 4.33, HBA 5, HBD 0, PSA 58.98, QED 0.47
Compound (SMILES): O=C(c1cc(-c2cnn[nH]2)ccn1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: ZYVZPBJHFQQGEH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 1 hr by AmplexRed dye based fluorescence assay
Measurement: IC50 < 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.5, ALogP 2.43, HBA 7, HBD 2, PSA 112.58, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SPZGUHBBLQAPQA-JWIUVKOKSA-N
Target: Inosine-uridine preferring nucleoside hydrolase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: Q27546
Assay: Inhibition of Crithidia fasciculata inosine-uridine nucleoside hydrolase expressed in Escherichia coli using p-nitrophenyl beta-D-ribofuranoside as substrate by xanthine oxidase coupled enzyme assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 280.29, ALogP -2.54, HBA 9, HBD 5, PSA 142.34, QED 0.41
Compound (SMILES): OC[C@H]1N[C@@H](Cn2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDNPJEMLQRXALS-JWIUVKOKSA-N
Target: Inosine-uridine preferring nucleoside hydrolase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: Q27546
Assay: Inhibition of Crithidia fasciculata inosine-uridine nucleoside hydrolase expressed in Escherichia coli using p-nitrophenyl beta-D-ribofuranoside as substrate by xanthine oxidase coupled enzyme assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 281.27, ALogP -2.41, HBA 9, HBD 5, PSA 136.55, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JKJZEOAROIEHPY-UGSJSWHKSA-N
Target: Inosine-uridine preferring nucleoside hydrolase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: Q27546
Assay: Inhibition of Crithidia fasciculata inosine-uridine nucleoside hydrolase expressed in Escherichia coli using p-nitrophenyl beta-D-ribofuranoside as substrate by xanthine oxidase coupled enzyme assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 296.29, ALogP -2.83, HBA 10, HBD 6, PSA 162.57, QED 0.35
Compound (SMILES): Nc1ncnc2c1N=CC2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FPUDHSLOMSUPIB-PFLDWWEXSA-N
Target: Inosine-uridine preferring nucleoside hydrolase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: Q27546
Assay: Inhibition of Crithidia fasciculata inosine-uridine nucleoside hydrolase expressed in Escherichia coli using p-nitrophenyl beta-D-ribofuranoside as substrate by xanthine oxidase coupled enzyme assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 265.27, ALogP -2.09, HBA 8, HBD 5, PSA 136.88, QED 0.41
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4ccc(Cl)cc4)ccc3O)cc2c1
InChIKey: IJOSQTMORKXXMP-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4cccs4)ccc3O)cc2c1
InChIKey: XIVYNVGOIKNHQT-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 333.42, ALogP 4.55, HBA 3, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4ccc(F)cc4)ccc3O)cc2c1
InChIKey: HLEBMKHWFJIKMB-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 345.38, ALogP 4.63, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(-c2ccc(O)c(-c3cc4cc(C(=N)N)ccc4[nH]3)c2)cc1
InChIKey: XOINAWFLLMMOFY-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.55, ALogP 5.52, HBA 4, HBD 5, PSA 124.22, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4ccc(CN)cc4)ccc3O)cc2c1
InChIKey: HSTSLQJLPNLDKE-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.43, ALogP 3.95, HBA 3, HBD 5, PSA 111.91, QED 0.28
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3O)cc2c1
InChIKey: DWFABQLVSHRVRB-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(O)c(-c3cc4cc(C(=N)N)ccc4[nH]3)c2)cc1
InChIKey: FTVFVAVHIDZZCM-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.41, ALogP 4.5, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4ccc(C(F)(F)F)cc4)ccc3O)cc2c1
InChIKey: AFMFUQPJPRIOFS-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.38, ALogP 5.51, HBA 2, HBD 4, PSA 85.89, QED 0.27
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIKey: MSSFKFFUKSRZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 353.79, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2)s1
InChIKey: RSOGMZHFNZUJPC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.41, ALogP 3.99, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Cl)cc2)s1
InChIKey: KASBMCHEFHYBAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.85, ALogP 4.64, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Cl)s1
InChIKey: XWVCWBQHBPAUKD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.85, ALogP 4.64, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(F)cc2)s1
InChIKey: TZKZYZYVXLSYKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 339.4, ALogP 4.13, HBA 6, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccc(Br)cc2)s1
InChIKey: WQLNMOVNUGAMOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 400.31, ALogP 4.75, HBA 6, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2F)s1
InChIKey: IVPJLRNYJMIFGQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.4, ALogP 4.13, HBA 6, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1
InChIKey: HZLOPJLAERAKKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.44, ALogP 4, HBA 7, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nnc(Cn2c(C)nc3ccccc32)s1
InChIKey: JJLQCGLAWNTTSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.44, ALogP 4, HBA 7, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1
InChIKey: SIHNEQURLOYXNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.46, ALogP 4.39, HBA 7, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccc([N+](=O)[O-])cc2)s1
InChIKey: IZGFAEYWMSXZKK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.41, ALogP 3.9, HBA 8, HBD 1, PSA 98.77, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(NC2CCCCC2)s1
InChIKey: YZRBJYZSDZXSIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.46, ALogP 3.99, HBA 6, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCCCNc1nnc(Cn2c(C)nc3ccccc32)s1
InChIKey: NCXVZXLEQZDZBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.42, ALogP 3.46, HBA 6, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1nc2ccccc2n1Cc1nnc(Nc2ccccc2Br)s1
InChIKey: VVLRZSPVROCVKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.31, ALogP 4.75, HBA 6, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc(Cl)cc1
InChIKey: NWMAZBIAZFRCAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.81, ALogP 2.39, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Cc1ccccc1CC(=O)NNC(=O)Cn1c(C)nc2ccccc21
InChIKey: IOWSECSAESTKNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.4, ALogP 2.04, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)Cn2c(C)nc3ccccc32)cc1
InChIKey: SIDNEKNYXWUBNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.39, ALogP 1.74, HBA 5, HBD 2, PSA 85.25, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: POXHMPGDTAMALV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 367.37, ALogP 1.64, HBA 6, HBD 2, PSA 119.16, QED 0.52
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)c1c[nH]c2ccccc12
InChIKey: ZMEGDUXXKAWMLA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.38, ALogP 2.29, HBA 4, HBD 3, PSA 91.81, QED 0.5
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)c1ccc[nH]1
InChIKey: FQICYXOPWRFODI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 297.32, ALogP 1.13, HBA 4, HBD 3, PSA 91.81, QED 0.63
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ANEKFYCMGSQWRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.5, ALogP 3.95, HBA 6, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1
InChIKey: PQEIJBAFFMEGPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 322.37, ALogP 1.73, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: AGSFSPYGUBKJPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.39, ALogP 1.86, HBA 5, HBD 3, PSA 108.88, QED 0.29
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cc2ccccc2[nH]1
InChIKey: XQKDIPIBTQGABE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.41, ALogP 2.22, HBA 4, HBD 3, PSA 91.81, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1cccc2ccccc12
InChIKey: LZQBFJSVURWLAT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.43, ALogP 2.89, HBA 4, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CCC(=O)NNC(=O)Cn2c(C)nc3ccccc32)cc1
InChIKey: KOGGLEPQLKUPHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His-tagged GSK-3beta expressed in Escherichia coli using glycogen synthase-2 as substrate and ATP measured after 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP 2.16, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccnc3nnnn23)cc1
InChIKey: FIFOCRQEGQYWMZ-UHFFFAOYSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 using 4-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by microplate reader analysis
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.23, ALogP 1.49, HBA 5, HBD 0, PSA 55.97, QED 0.61
Compound (SMILES): COc1ccc(-c2ccnc3nnnn23)cc1
InChIKey: BFYXJVUXHIXRMQ-UHFFFAOYSA-N
Target: Alpha-glucosidase MAL12 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53341
Assay: Inhibition of yeast alpha-glucosidase MAL12 using 4-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by microplate reader analysis
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 227.23, ALogP 1.19, HBA 6, HBD 0, PSA 65.2, QED 0.66
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: FXBZFJKNCKCNHB-ZROIWOOFSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.43, ALogP 2.83, HBA 4, HBD 2, PSA 64.01, QED 0.64
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: ISAIKWSYKJAIMB-RAXLEYEMSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 332.43, ALogP 2.83, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: XQNWEBDHUKPBFV-LGMDPLHJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 343.5, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: SZKUWDYXQPVNPJ-ZROIWOOFSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: FTDRGUWUBSRADZ-RAXLEYEMSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: SNLSECHWCVRZKP-LGMDPLHJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.45, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3O)N(C)C2=S)cc1
InChIKey: KWRHTPOCHZBICN-DHDCSXOGSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.4, ALogP 3.01, HBA 4, HBD 2, PSA 64.01, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3cccc(O)c3O)N(C)C2=S)cc1
InChIKey: AZQDQHWHAOSFQR-UVTDQMKNSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.4, ALogP 3.01, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIKey: UCKIYPMIZUXCBG-AQTBWJFISA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 351.48, ALogP 3.67, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3O)N(C)C2=S)cc1
InChIKey: QHCPNUKETAPXBT-YBEGLDIGSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.43, ALogP 3.26, HBA 4, HBD 2, PSA 64.01, QED 0.65
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3cccc(O)c3O)N(C)C2=S)cc1
InChIKey: MGHDQIPRNJXVBF-PTNGSMBKSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 3.26, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIKey: FEQBFJABEFHTOQ-RGEXLXHISA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.5, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: OPIOXTZPSHBWQK-AUWJEWJLSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 360.82, ALogP 3.36, HBA 4, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: XTVJALVBRJQVFU-JYRVWZFOSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.82, ALogP 3.36, HBA 4, HBD 2, PSA 64.01, QED 0.49
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: CLPDZGRIJGBFCH-BOPFTXTBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.89, ALogP 4.01, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: MJJSYWVUFGCDIG-YVLHZVERSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.44, ALogP 3.19, HBA 4, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: KBHZRINWVIYNJU-WJDWOHSUSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.44, ALogP 3.19, HBA 4, HBD 2, PSA 64.01, QED 0.49
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: IGOQOEGCEZNIHE-MOSHPQCFSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 377.51, ALogP 3.85, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): Oc1cc(-c2ccccc2)nn1-c1ccccn1
InChIKey: GHSRLQHTSTVQNM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 237.26, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: RHXLRGPYGRLBRC-YFNVTMOMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 697.84, ALogP -3.42, HBA 10, HBD 12, PSA 325.84, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: NLVPIQQFDMENHJ-LROMGURASA-O
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 754.95, ALogP -2.28, HBA 9, HBD 11, PSA 299.82, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIKey: ULQPONKJFHXHCL-CKOZHMEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 786.89, ALogP -3.84, HBA 13, HBD 13, PSA 375.22, QED 0.02
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIKey: BHGCMOZGMXWXQJ-CKOZHMEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 742.88, ALogP -3.48, HBA 11, HBD 12, PSA 339.29, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIKey: PWIBEOJPRKLIKI-RFXJPFPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 755.92, ALogP -3.28, HBA 11, HBD 13, PSA 346.07, QED 0.04
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIKey: DBAKVIYGHSOGRY-RFXJPFPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 755.92, ALogP -3.28, HBA 11, HBD 13, PSA 346.07, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC1=O
InChIKey: RMLJWJUSXLSCMR-RCTKEMKKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of recombinant ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 24 hrs by ELISA
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 727.86, ALogP -4.06, HBA 11, HBD 13, PSA 346.07, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
InChIKey: RMLJWJUSXLSCMR-LLINQDLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 727.86, ALogP -4.06, HBA 11, HBD 13, PSA 346.07, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIKey: OBRREKIEIBFZAE-CKOZHMEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 741.89, ALogP -3.67, HBA 11, HBD 13, PSA 346.07, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: UOGJWVSTBDSXJR-VUBDRERZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 711.87, ALogP -3.03, HBA 10, HBD 12, PSA 325.84, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@@H](C(=O)O)NC1=O
InChIKey: KMCZEQSSLYSQHT-LLINQDLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 755.88, ALogP -3.57, HBA 11, HBD 13, PSA 363.14, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: LXNMDFAQEFKNAT-VUBDRERZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 756.86, ALogP -3.21, HBA 12, HBD 12, PSA 354.99, QED 0.02
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: QJQNNLICZLLPMB-VUBDRERZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 712.85, ALogP -2.84, HBA 10, HBD 11, PSA 319.06, QED 0.07
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: ZRAKGVUCYNKDSS-VUBDRERZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 725.89, ALogP -2.64, HBA 10, HBD 12, PSA 325.84, QED 0.05
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: XIGWBIMPUVXLMW-LSBAASHUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 725.89, ALogP -2.64, HBA 10, HBD 12, PSA 325.84, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: SDLGWVQCSQWZHO-VUBDRERZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 711.87, ALogP -2.88, HBA 10, HBD 12, PSA 325.84, QED 0.04
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: YSBGHFSYJYINQZ-YFNVTMOMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 697.84, ALogP -3.27, HBA 10, HBD 12, PSA 325.84, QED 0.04
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: ZYIRZDQGNRLPAY-HVTWWXFQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 669.79, ALogP -4.2, HBA 10, HBD 12, PSA 325.84, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
InChIKey: FOJOSIWGPNZMGV-SXYSDOLCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8 (unknown origin) expressed in African green monkey COS7 cells co-expressing CD23 assessed as inhibition of CD23 shedding after 6 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 683.81, ALogP -3.81, HBA 10, HBD 12, PSA 325.84, QED 0.05
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5ncccc5c4)c3c2)cn1
InChIKey: FEPYBAFFXFFSLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.4, ALogP 4.32, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GJDYHVMPMKOHGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 325.38, ALogP 3.76, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl
InChIKey: UIVCMCJROZMDFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 422.9, ALogP 4.95, HBA 6, HBD 2, PSA 67.66, QED 0.49
Compound (SMILES): c1cnc2ccc(Nc3ncnc4ccc(-c5cnn(C6CCNCC6)c5)cc34)cc2c1
InChIKey: GQNNNKXWKABPNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.51, ALogP 4.71, HBA 7, HBD 2, PSA 80.55, QED 0.44
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2c1CCC2.Cl
InChIKey: IJXMOKPKTHHJMG-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 277.41, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2c1CCCC2.Cl
InChIKey: HYJIINSCDFYEAK-YGCVIUNWSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2c1CCCCC2.Cl
InChIKey: MHOYZABVDOGTDP-NBYYMMLRSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.47, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.69