lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(C2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: GWCKYFZYMLJEMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 437.5, ALogP 4.76, HBA 6, HBD 1, PSA 83.39, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)C2c2ccc(F)cc2)cc1
InChIKey: FIEFWWDEICTJSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.47, ALogP 4.17, HBA 7, HBD 1, PSA 92.62, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(Cl)cc2)cc1
InChIKey: RBBMBHXBFROTTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 410.88, ALogP 4.89, HBA 5, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(F)cc2)cc1
InChIKey: DCDRWALIAGTXEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 4.37, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(OC)cc2)cc1
InChIKey: IILBZLDJNDEILP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.49, ALogP 4.33, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccc(F)cc2)nc1C
InChIKey: MKPCEYOKBOWOIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 466.49, ALogP 4.55, HBA 7, HBD 1, PSA 96.8, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)C2c2ccc(F)cc2)nc1C
InChIKey: VLPGLESQIKJAIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 4.86, HBA 7, HBD 1, PSA 96.8, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2cccc(Cl)c2)cc1
InChIKey: UKWMYKCAUUUUCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 596.04, ALogP 5.63, HBA 9, HBD 1, PSA 147.78, QED 0.16
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: IGMUCZHGDUNOFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 456.48, ALogP 4.81, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1cccnc1)c1ccc(Cl)cc1
InChIKey: KLHVXTQDXAFNIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.9, ALogP 5.13, HBA 6, HBD 1, PSA 83.39, QED 0.44
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccccn1)c1ccc(Cl)cc1
InChIKey: XAEITZFOJLNUGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.9, ALogP 5.13, HBA 6, HBD 1, PSA 83.39, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCN(CCc4ccccc4)CC3)c2cc1OC
InChIKey: MHSOOWVQWCZXBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 378.48, ALogP 3.01, HBA 6, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CCN(CC(=O)N4CCCC4)CC3)c2cc1OC
InChIKey: ADDGLIWAHQSILK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 385.47, ALogP 1.39, HBA 7, HBD 0, PSA 71.03, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCN(CC(=O)N(C)c4ccccc4)CC3)c2cc1OC
InChIKey: LXDUHHAIMOHGDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 421.5, ALogP 2.43, HBA 7, HBD 0, PSA 71.03, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CCN(CC(=O)Nc4nccs4)CC3)c2cc1OC
InChIKey: YQUKPELNLFOLEV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.49, ALogP 1.86, HBA 9, HBD 1, PSA 92.71, QED 0.65
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: ZJOTWAJZHISRRW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCN(CCOc4ccccc4)CC3)c2cc1OC
InChIKey: AKOPGRIAVAATDN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 394.48, ALogP 2.85, HBA 7, HBD 0, PSA 59.95, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CCN(C(C)c4ccccc4)CC3)c2cc1OC
InChIKey: IYEYFZMBKDLGTM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.48, ALogP 3.53, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4cccc5ccccc45)CC3)c2cc1OC
InChIKey: LIVJHDPMBURHQZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.51, ALogP 4.12, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1
InChIKey: ZVFVCZFMGYYLHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.74, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: UTJAALOGNBZRBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 238.29, ALogP 2.69, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CN(C)c1cccc(-c2nc3cccnc3[nH]2)c1
InChIKey: RGXBDYFOMLYONR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 2.69, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3cccnc3[nH]2)cc1
InChIKey: WMYZMFTTWXCYPB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1cccc(-c2nc3cccnc3[nH]2)c1
InChIKey: NPEMPJUYXZCGFH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: PFHUJGAJIKIZHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): c1cnc2[nH]c(-c3ccc(N4CCCC4)cc3)nc2c1
InChIKey: PXDVYKILWWGVFG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): c1cnc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc2c1
InChIKey: OJJFXGWUZGXUPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.36, ALogP 3.44, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(Br)cnc3[nH]2)cc1
InChIKey: PZCXULXVWAJPMJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.19, ALogP 3.45, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1
InChIKey: WGRWYEJKUYJJOR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 306.29, ALogP 3.71, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cnc2[nH]c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: GLDWLULTSDGYCD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.32, ALogP 3, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3[nH]c(-c4ccc(N(C)C)cc4)nc3c2)cc1
InChIKey: LMDQKFVXYFATNQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.42, ALogP 4.37, HBA 4, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(-c4cccc(O)c4)cnc3[nH]2)cc1
InChIKey: BLPQAVCUNCMBIR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): CC(=O)c1cccc(-c2cnc3[nH]c(-c4ccc(N(C)C)cc4)nc3c2)c1
InChIKey: DGOXZRXHOSLBIX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.43, ALogP 4.56, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1
InChIKey: OBBXDMUVNYZBPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.18, ALogP 4, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1ccnc2[nH]c(-c3ccc(N(C)C)cc3)nc12
InChIKey: OJDDMMLMBHSAGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 252.32, ALogP 3, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2nc3c(Cl)ccnc3[nH]2)cc1
InChIKey: VGCVCNOAIAVKLV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.74, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)ccnc3[nH]2)cc1
InChIKey: VFWMNSOXRYPIMW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.58, ALogP 2.91, HBA 8, HBD 2, PSA 93.28, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
InChIKey: ZQTRLNLQBUBFLO-OROCXDGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 636.79, ALogP 2.07, HBA 9, HBD 5, PSA 189.23, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
InChIKey: JQGRQEJSWFZWOD-IDAOPYDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 625.76, ALogP 0.67, HBA 9, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
InChIKey: KIZUZFOIPSGEGW-FJKQJCGTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV 3C-like protease by FRET based microplate assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 659.78, ALogP 0.87, HBA 9, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: RLDCTYNUILGEQM-UAPYVXQJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.44, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(CCc1cccnc1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: FPUUYDBYWLFVMA-SAABIXHNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 3.56, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(CCc1ccccn1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: SRQOKQFDYYWIEA-RZDIXWSQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.42, ALogP 3.56, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): Cc1cnc(CCC(=O)N[C@H]2CC[C@H](c3ccc(O)cc3)CC2)s1
InChIKey: YRDBOFSDLLYYQB-KOMQPUFPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.48, ALogP 3.93, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): Cn1c(CCC(=O)N[C@H]2CC[C@H](c3ccc(O)cc3)CC2)nc2ccccc21
InChIKey: QPAULAIWIRXKJN-SAABIXHNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 4.05, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2ccc(O)cc2)CC1)C1Cc2ccccc2CN1
InChIKey: WSRMPOSDHQOTMA-PRESFXJZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 3.25, HBA 3, HBD 3, PSA 61.36, QED 0.8
Compound (SMILES): CN(C)C(Cc1ccccc1)C(=O)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: ATVUKKUJMJBVML-ZCYMVKBSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.5, ALogP 3.71, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)cc2)CC1
InChIKey: JIHJKNMBUYNINN-RVWIWJKTSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.43, ALogP 3.27, HBA 3, HBD 3, PSA 69.56, QED 0.78
Compound (SMILES): Cc1cc([C@]2(O)CC[C@@H](NC(=O)CCc3ccccc3)CC2)ccc1O
InChIKey: QJYCACWUDNIMMU-IQGASKDCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.46, ALogP 3.58, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): Cc1cc([C@H]2CC[C@H](NC(=O)CCc3ccccc3)CC2)ccc1O
InChIKey: DUEYCZGJJXPXIC-KESTWPANSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.46, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1cc(O)ccc1[C@]1(O)CC[C@@H](NC(=O)CCc2ccccc2)CC1
InChIKey: XCSCLYXZRRLYSC-CXGRPWHSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.46, ALogP 3.58, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): Cc1cc(O)ccc1[C@H]1CC[C@H](NC(=O)CCc2ccccc2)CC1
InChIKey: WHIWOTLPHYDESG-WGSAOQKQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.46, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)c(F)c2)CC1
InChIKey: TVARSTZCSSBQNQ-UEDWGHLCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.42, ALogP 3.41, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@H](c2ccc(O)c(F)c2)CC1
InChIKey: SEQPRQVDYIFAIS-SAABIXHNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 341.43, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HEACJLKSYZQCDW-CBRXYDNYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 560.82, ALogP 7.93, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: TUAXFVZNHOKOBU-GCNHMCACSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 562.84, ALogP 7.72, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VQOICGGRBGGUMW-UFAINODJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 558.8, ALogP 8.62, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc(O)cn2)CC1
InChIKey: JQTUHLHLBBSRHV-MOBUCQHHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.42, ALogP 2.67, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2cnc3[nH]c(=O)oc3c2)CC1
InChIKey: SKJPTQRULJBLIZ-NBEIKUQISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.43, ALogP 2.4, HBA 5, HBD 3, PSA 108.22, QED 0.63
Compound (SMILES): Cc1cc([C@]2(O)CC[C@@H](NC(=O)CCc3ccccc3)CC2)ncc1O
InChIKey: WPZXDDIBQQGCJK-UEDWGHLCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.45, ALogP 2.97, HBA 4, HBD 3, PSA 82.45, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc([C@]2(O)CC[C@@H](NC(=O)CCc3ccccc3)CC2)cn1
InChIKey: PHZVOGXJOFHGSO-RVWIWJKTSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.53, ALogP 2.33, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Nc1ccc([C@]2(O)CC[C@@H](NC(=O)CCc3ccccc3)CC2)cn1
InChIKey: UNECXGYKMAXNFJ-MSEWRSJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.44, ALogP 2.54, HBA 4, HBD 3, PSA 88.24, QED 0.78
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2c[nH]cn2)CC1
InChIKey: JWZHWVAGAWXGGF-RHNCMZPLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.4, ALogP 2.29, HBA 3, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2cn[nH]c2)CC1
InChIKey: BIJCCJXRZKYLEX-MAEOIBBWSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.4, ALogP 2.29, HBA 3, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2ccc3[nH]cnc3c2)CC1
InChIKey: VNNYZMBLLOQECH-CXGRPWHSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP-101606 from NR2B in rat forebrain P2 membrane
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.46, ALogP 3.44, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BRZWXKGDPAZBLF-OKUTUCSLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.74, ALogP 6.15, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NZCHEHLXIIMSNK-LOWDKUBKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 500.76, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PKWCYQYJRALNAD-IHYXPCQHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 514.79, ALogP 6.93, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCCCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: QEYUXNIITILGCH-TUKNXZHUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 528.82, ALogP 7.32, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCn3cccn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LKRSPJBOOSGRBX-TUKNXZHUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 552.8, ALogP 6.37, HBA 6, HBD 2, PSA 84.58, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1/C=C/C(=O)NO
InChIKey: UWFUNUDRGMZSCC-HWKANZROSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.65, ALogP 2.17, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: FGJRVKJHXCITAA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 174.59, ALogP 0.28, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): CCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: DTSULQDNDBSJQV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 188.61, ALogP 0.67, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): CCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: CYNWJDGCUODOPW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 202.64, ALogP 1.06, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): CCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: XCFUGRSUKUUBGJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 216.67, ALogP 1.45, HBA 2, HBD 2, PSA 65.72, QED 0.59
Compound (SMILES): CCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: KRFZZHACLHGMCH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 230.69, ALogP 1.84, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): CCCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: CIAJCIKDDKGJBP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 244.72, ALogP 2.23, HBA 2, HBD 2, PSA 65.72, QED 0.6
Compound (SMILES): O=c1[nH]c(Cl)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: LWRITIARHSTBLU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 236.66, ALogP 1.31, HBA 2, HBD 2, PSA 65.72, QED 0.77
Compound (SMILES): O=c1[nH]c(Cl)c(C2=CCCC2)c(=O)[nH]1
InChIKey: ZIEBNDBHRKPYIY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 212.64, ALogP 1.28, HBA 2, HBD 2, PSA 65.72, QED 0.69
Compound (SMILES): O=c1[nH]c(Cl)c(C2=CCCCC2)c(=O)[nH]1
InChIKey: LHJSSPAXGUEMNU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 226.66, ALogP 1.67, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): C=C(C)c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: ALRXTIJXBSUQDY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 186.6, ALogP 0.75, HBA 2, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): C/C=C(\CC)c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: NNGFJMXOLQUROP-HWKANZROSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 214.65, ALogP 1.53, HBA 2, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): O=c1[nH]c(Cl)c(-c2ccccc2)c(=O)[nH]1
InChIKey: ORRYLQRWCPCGJZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 222.63, ALogP 1.38, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2c(Cl)[nH]c(=O)[nH]c2=O)c1
InChIKey: DGJASMNUPJUOQH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 250.69, ALogP 2, HBA 2, HBD 2, PSA 65.72, QED 0.76
Compound (SMILES): O=c1[nH]c(Cl)c(-c2cccc3ccccc23)c(=O)[nH]1
InChIKey: UVHCRAHBQXOTTO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 272.69, ALogP 2.54, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(Cl)c(-c2ccc(F)cc2)c(=O)[nH]1
InChIKey: MCYVCRAEPLBWQR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 240.62, ALogP 1.52, HBA 2, HBD 2, PSA 65.72, QED 0.74
Compound (SMILES): O=c1[nH]c(Cl)c(-c2cccs2)c(=O)[nH]1
InChIKey: DPKZWAVQBQNTIP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 228.66, ALogP 1.45, HBA 3, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): C/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: LGYIOPWXYKUGPC-NSCUHMNNSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 186.6, ALogP 0.75, HBA 2, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: LHSSNRACHZBMIY-JPEWKLRBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 556.78, ALogP 7.2, HBA 5, HBD 1, PSA 89.9, QED 0.29
Compound (SMILES): CC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: KZMSONOYUPDLCQ-ONEGZZNKSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 200.62, ALogP 1.14, HBA 2, HBD 2, PSA 65.72, QED 0.7
Compound (SMILES): CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CC
InChIKey: MFUJFOHBPFEKPO-JYGFULGCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 584.84, ALogP 7.98, HBA 5, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCC
InChIKey: DAGOKHXMUGNERH-NNEARDRISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 612.89, ALogP 8.76, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): CCC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIKey: FZCKCDUWPFRLEF-SNAWJCMRSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 214.65, ALogP 1.53, HBA 2, HBD 2, PSA 65.72, QED 0.75
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
InChIKey: ZJXKXMDSYRKTNA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 202.21, ALogP 1.04, HBA 2, HBD 2, PSA 65.72, QED 0.73
Compound (SMILES): O=c1[nH]c(F)c(-c2ccccc2)c(=O)[nH]1
InChIKey: BMLADZLRZDTUAA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 206.18, ALogP 0.87, HBA 2, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): O=c1[nH]c(Br)c(-c2ccccc2)c(=O)[nH]1
InChIKey: XSEDFSJHHTXVPL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.08, ALogP 1.49, HBA 2, HBD 2, PSA 65.72, QED 0.77
Compound (SMILES): O=c1[nH]c(N2CCCC2)c(-c2ccccc2)c(=O)[nH]1
InChIKey: ONWVORXAUHKKSX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 1.33, HBA 3, HBD 2, PSA 68.96, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: GJRGKZWNIQVOIY-FXZBVTQXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): NCCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
InChIKey: BVRMCKUFYXTZJR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 246.27, ALogP 0.1, HBA 4, HBD 4, PSA 103.77, QED 0.61
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Binding affinity towards recombinant thymidine phosphorylase TP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): O=C1CCc2cc([C@@H](O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): O=C1CC(Cc2ccccc2)CCN1CC(O)c1ccc(O)cc1
InChIKey: ZYTKYRDRLLHZMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human HERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.91, HBA 3, HBD 2, PSA 60.77, QED 0.89
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.54, ALogP 5.07, HBA 6, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: DPBWQVHBAQNVIC-IIFMTLDPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 542.8, ALogP 7.41, HBA 4, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: OUBLPGMWQXKMRS-UFIHSUFPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 570.86, ALogP 8.19, HBA 4, HBD 2, PSA 83.83, QED 0.19
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WVNZIIQRCPXYEN-YPTFCJLFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 576.82, ALogP 7.93, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1OC
InChIKey: RVTNNRIMDKEUHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]6O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CGGNDLANUYPYGE-RBAVVQLLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 544.82, ALogP 8.76, HBA 3, HBD 0, PSA 38.83, QED 0.22
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1OC
InChIKey: CJAZHUOEOHACOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.54, ALogP 5.82, HBA 5, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccsc4)ccc3N)cc2)cc1OC
InChIKey: UNOOGJYMFIKMBO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3N)cc2)cc1OC
InChIKey: SXQXRCCLBIMWNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.5, ALogP 5.41, HBA 6, HBD 3, PSA 98.75, QED 0.32
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC
InChIKey: CISMQRPDZBSKFR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 7.03, HBA 6, HBD 3, PSA 85.61, QED 0.2
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccc(-c4cccs4)cc3N)cc2)cc1OC
InChIKey: XFMFWGZUPVYSFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 5.88, HBA 6, HBD 3, PSA 85.61, QED 0.29
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3O)cc2)cc1OC
InChIKey: BWIHVHAXBCNDLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.43, ALogP 4.27, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3O)cc2)cc1OC
InChIKey: QMNQZAGWTHTDTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.56, ALogP 6, HBA 6, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: DINRLSVFUAZDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.29, ALogP 2.46, HBA 4, HBD 2, PSA 80.9, QED 0.7