lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]nc1O
InChIKey: AMXKLTIAOPZORZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 218.21, ALogP 1.05, HBA 4, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2F)cc1O
InChIKey: MRTSKJFBZYCZPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
InChIKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cccc(F)c2)cc1O
InChIKey: SGRRWLUYJCYTST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1cccc(CCc2cc(O)c(=O)[nH]n2)c1
InChIKey: RPPHASUEWQGCLO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2ccc(F)cc2)cc1O
InChIKey: VXMITFXRZIEUCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: QBQMUMMSYHUDFM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1ccc(CCc2cc(O)c(=O)[nH]n2)cc1
InChIKey: YDXOZGMGXDPRQB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
InChIKey: BLEWCUQOJLGDAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 252.22, ALogP 1.54, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: JRZSGUBDBHTWCQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.23, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): COc1cc(CCc2cc(O)c(=O)[nH]n2)cc(OC)c1
InChIKey: ZDHDWGYWUPEHEN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 276.29, ALogP 1.28, HBA 5, HBD 2, PSA 84.44, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: GMILTSIKPMSSBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.55, ALogP 2.95, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: VFTCCJSLGAXIGU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.51, ALogP 1.07, HBA 7, HBD 2, PSA 104.45, QED 0.79
Compound (SMILES): CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: BKOWIHMCGFRARN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 383.5, ALogP 0.95, HBA 7, HBD 2, PSA 118.28, QED 0.77
Compound (SMILES): CS(=O)(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: QXTKWWOUIXSBEW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.49, ALogP -0.54, HBA 8, HBD 2, PSA 121.52, QED 0.69
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1
InChIKey: UQYCPGDIEUPDPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 345.47, ALogP 2.1, HBA 6, HBD 1, PSA 75.35, QED 0.92
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCN4CCCC4)CC3)c2s1
InChIKey: QQSPATQSWSHBGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.5, ALogP 2.49, HBA 6, HBD 1, PSA 75.35, QED 0.89
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCN(CCN4CCCC4)CC3)c2s1
InChIKey: TUPOUUWFQWSCOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.49, ALogP 1.01, HBA 7, HBD 1, PSA 78.59, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)oc23)CC1
InChIKey: IGMPDCGJVCVHFH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.46, ALogP 2.09, HBA 6, HBD 2, PSA 114.35, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ccnc3cc(C(N)=O)sc23)CC1
InChIKey: PADFWVDPPOPSCS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1
InChIKey: QAYWRJFDCIJVSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): Cc1c(C(N)=O)sc2c(N3CCC(CCNC(=O)C(C)(C)C)CC3)ncnc12
InChIKey: NVZUKEJLRYCMHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.55, ALogP 2.87, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1
InChIKey: LNUHGARTZKDJOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.51, ALogP 3.16, HBA 6, HBD 2, PSA 95.42, QED 0.81
Compound (SMILES): CNC(=O)c1cc2ncnc(N3CCC(CCNC(=O)C(C)(C)C)CC3)c2s1
InChIKey: ZOLKSSQGYNJJHD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.55, ALogP 2.82, HBA 6, HBD 2, PSA 87.22, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3ccsc23)CC1
InChIKey: JGOJNINFLAGXME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.5, ALogP 3.46, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPARgreen from GST-tagged human PPARgamma ligand binding domain by LanthaScreen TR-FRET competitive binding assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: WGKJEPNCSMEMQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.37, ALogP 2.34, HBA 7, HBD 0, PSA 73.35, QED 0.69
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.56, ALogP 3.07, HBA 8, HBD 0, PSA 79.1, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIKey: JMEYDSHPKCSIJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.57, ALogP 2.83, HBA 8, HBD 0, PSA 79.09, QED 0.6
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIKey: GEYMFTUKZLBUPW-YFRHZCBQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 657.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 620.9
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: UZLJJCAWULBGEN-BXMDZJJMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 468.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.58, ALogP 3.14, HBA 6, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: IHOZEAFFIQFSRI-HGQWONQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 414.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.6, ALogP 3.53, HBA 6, HBD 4, PSA 116.09, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: LCQMZRDBGJAUEU-KAYWLYCHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 467.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 573.67, ALogP 5.73, HBA 6, HBD 5, PSA 123.82, QED 0.11
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: MBEZFQPSYDEVRF-VEUZHWNKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 600.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.56, ALogP 1.82, HBA 8, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)Nc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: YNBGBSUCOIHSSU-DZVBGLRJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 463.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 764.05
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: UYGBNWBNXHNKCQ-JKZGQAOVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 881.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 778.08
Compound (SMILES): NCCCc1c[nH]c2c(F)cccc12
InChIKey: OOYDQQMBWSRGBX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): NCCCCc1c[nH]c2c(F)cccc12
InChIKey: CODMIIYHWPZIMY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NCTLCZDKQMHSKR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.44, ALogP 4.06, HBA 2, HBD 1, PSA 22.27, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]
InChIKey: XLYVQVWMTOLDNL-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) after 10 mins by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.32, ALogP 3.48, HBA 4, HBD 2, PSA 100.92, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccco1
InChIKey: PGZGBDVILWVGSF-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O
InChIKey: YEHNWRNMGIYLAL-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): N[C@H]1Cc2c(c(C(F)(F)F)nn2Cc2ccccc2)N(O)C1=O
InChIKey: FCZFCNYOTZFYPU-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.28, ALogP 1.56, HBA 5, HBD 2, PSA 84.38, QED 0.82
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: QTLWLBUJOKPYEQ-IRXDYDNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 411.47, ALogP 4.06, HBA 5, HBD 2, PSA 136.08, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
InChIKey: RTLQUOXHRQJNMY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 282.36, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): OCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: CCEYYFFXYLNRDR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 222.26, ALogP 1.43, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: GMKSGKXECNVDOL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 236.29, ALogP 1.82, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): NCCSCCc1c[nH]c2ccc(F)cc12
InChIKey: HEMZPQIVSYHTOH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2ccc(F)cc12
InChIKey: IMWXQBHCDQKRPJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): NCCSCCc1c[nH]c2c(F)cccc12
InChIKey: AZYZYLIFKWPXDQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2c(F)cccc12
InChIKey: GEYRPCLYYYKUPW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: BOLJQGHNCUZNHI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.36, ALogP 2.13, HBA 2, HBD 1, PSA 53.17, QED 0.91
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: VHEPMJPGDONDIR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.38, ALogP 2.52, HBA 2, HBD 1, PSA 53.17, QED 0.89
Compound (SMILES): ONCCCc1c[nH]c2ccc(F)cc12
InChIKey: POBLTQSOFCAPGY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 208.24, ALogP 2.22, HBA 2, HBD 3, PSA 48.05, QED 0.53
Compound (SMILES): N#CSCCCc1c[nH]c2ccc(F)cc12
InChIKey: WGHKFOJIVPDDAM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 234.3, ALogP 3.45, HBA 2, HBD 1, PSA 39.58, QED 0.65
Compound (SMILES): NCC(N)CCc1c[nH]c2ccc(F)cc12
InChIKey: DUXUOVCRHFFWDM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 221.28, ALogP 1.53, HBA 2, HBD 3, PSA 67.83, QED 0.73
Compound (SMILES): N#CCCCc1c[nH]c2ccc(F)cc12
InChIKey: MTNSNFALUNPDHT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 202.23, ALogP 3.15, HBA 1, HBD 1, PSA 39.58, QED 0.76
Compound (SMILES): NC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: JJHSQHURQRBAQA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 220.25, ALogP 2.12, HBA 1, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIKey: QCMXWFUAVCHHIA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE FRET Assay: The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.2 nM) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated with by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 425 nm).
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 439.34, ALogP 3.18, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: UHUWMAOCKWUXRP-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.37, ALogP 3.95, HBA 6, HBD 2, PSA 98.83, QED 0.57
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1
InChIKey: LSQOOIQMQSYBNI-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.8, ALogP 3.63, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: SAJHJLBNBLIXLI-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.22, ALogP 3.98, HBA 5, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: CZXDOHMWCZCKBD-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.76, ALogP 2.72, HBA 6, HBD 2, PSA 102.49, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: YPYVNGJSDUTKIO-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.34, ALogP 2.07, HBA 7, HBD 2, PSA 111.72, QED 0.82
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: OZLMKUNCILJVMA-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.34, ALogP 3, HBA 7, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: VZVGCEGYUMDYMU-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: RULHZYOVKRJKJG-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.39, ALogP 2.47, HBA 7, HBD 2, PSA 111.72, QED 0.7
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: OTZXLWIDYPQTOQ-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.33, ALogP 2.01, HBA 6, HBD 2, PSA 94.53, QED 0.87
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: YAOLSFUTRVAXLB-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.78, ALogP 2.66, HBA 6, HBD 2, PSA 94.53, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZGKZXHJOPQGOHJ-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.31, ALogP 2.87, HBA 6, HBD 2, PSA 94.53, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: YEHRNWYFLZJYAG-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.76, ALogP 3.52, HBA 6, HBD 2, PSA 94.53, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
InChIKey: ZTXUJRWOHXVUAT-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.36, ALogP 2.29, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: ALKHFUPBQSAGMS-MAUKXSAKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cell surface into the culture medium, followed by detection in an ELISA assay Inhibition of BACE2 prevents the cleavage and shedding in a dose-dependent manner. The stable cell line INS-TMEM27 represents an INS1e-derived cell line with inducible expression (using the TetOn system) of full-length hTMEM27 in a doxycycline-dependent manner. The cells are cultured throughout the experiment in RPMI1640+Glutamax (Invitrogen) Penicillin/Streptomycin, 10% Fetal bovine serum, 100 mM pyruvate, 5 mM beta-mercatptoethanol, 100 micrograms/ml G418 and 100 microgram/ml hygromycin and are grown inadherent culture at 37 C. in a standard CO2 cell culture incubator. INS-TMEM27 cells are seeded in 96-well plates. After 2 days in culture, BACE2 inhibitor is added in a range of concentrations as required by the assay and after a further two hours.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
InChIKey: ALKHFUPBQSAGMS-CRAIPNDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1
InChIKey: ZQBDXEARYNLKKR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-YJBOKZPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1
InChIKey: HIFMUVLULGJLTJ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.79, ALogP 3.08, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FQQAQHRJTBVECP-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.77, ALogP 3.32, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
InChIKey: FHIOVECNBCMMAE-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.84, ALogP 4.04, HBA 5, HBD 2, PSA 80.37, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: SYEULBIUWRUKDF-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 364.33, ALogP 2.67, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FBXUIKJIHZEJMQ-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.32, ALogP 2.81, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccncc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CHSJXCLVTANHOE-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccnc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IGZOVVQZHKLAFJ-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccn5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: WHUMNYJAAHSBSQ-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)nc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VUDMJACUAGOBNX-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MJYXXZICLYPENA-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: MOMUFKSOCOPXAG-GJZGRUSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.36, ALogP 4.83, HBA 5, HBD 2, PSA 136.08, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIKey: XFVVLCBORWIGHO-GOTSBHOMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 514.55, ALogP 5.81, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C
InChIKey: AUTURIRJHQDRSI-ZEQRLZLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.58, ALogP 4.28, HBA 5, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: ZCNHRJGLINKQLI-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.35, ALogP 2.98, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: CQEOGCIXQLQZTF-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 388.35, ALogP 2.65, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: HNRVVAHVDIBECJ-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.35, ALogP 2.68, HBA 6, HBD 2, PSA 98.83, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: MQEXMAQRIOGEIK-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.32, ALogP 3.57, HBA 6, HBD 2, PSA 98.83, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: DWKGLYKXNUIYDM-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 408.38, ALogP 3.07, HBA 6, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: QIDZVQSSIOGZDK-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.35, ALogP 3.61, HBA 6, HBD 2, PSA 98.83, QED 0.66
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HMXCVIKNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-CEWLAPEOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: BPTXICQAEGSTHS-ZJSPYRCASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) after 20 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.42, ALogP 6.64, HBA 3, HBD 1, PSA 66.84, QED 0.35