lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: PKQGPMLILUJFKM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 370.84, ALogP 2.95, HBA 5, HBD 1, PSA 80.81, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N
InChIKey: KBLLATQOQMDKKW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.39, ALogP 3.31, HBA 5, HBD 1, PSA 80.81, QED 0.79
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: VHEAOFTYJBIZJK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.44, ALogP 2.66, HBA 5, HBD 1, PSA 80.81, QED 0.78
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: DHZIIPKFSBNMSF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 3709 nM (pChEMBL 5.429999828338623)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DIULHULFPSIBAK-TWBCTODHSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of biotinylated-H4 (1 to 24 amino acid residues) methylation after 1 hr by scintillation proximity assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 462.33, ALogP -0.07, HBA 10, HBD 5, PSA 169.74, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1noc2c1CCC2
InChIKey: YEYBSOOLSUEJAG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of N-terminal hexa-His tagged human APE1 expressed in Escherichia coli BL21 (Rosetta) using fluorescein-dabcyl-containing oligonucleotide as substrate measured over 5 mins by high-throughput fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.7, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N
InChIKey: VXJSSKWZJQSEGW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: QVGLQSOIBUMPNK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 14704 nM (pChEMBL 4.829999923706055)
Descriptors: MW 337.38, ALogP 1.69, HBA 6, HBD 1, PSA 93.7, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccns4)cc32)N=C1N
InChIKey: IEVIHEIDGYLQMX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.42, ALogP 2.35, HBA 6, HBD 1, PSA 80.81, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1
InChIKey: YSKSBTBSQASAMG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.42, ALogP 2.38, HBA 6, HBD 2, PSA 110.16, QED 0.83
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N
InChIKey: GCJNGEZDKLVQNN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 36830 nM (pChEMBL 4.429999828338623)
Descriptors: MW 338.2, ALogP 1.99, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N
InChIKey: QZWZVYCEECVWOE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.41, ALogP 2.9, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPQDZTDGJUCWQL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.85, ALogP 3.55, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: LASIJFPKQNWUQE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 360.42, ALogP 2.77, HBA 5, HBD 1, PSA 91.71, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: ZKJOZWMECIBIDN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O
InChIKey: QWZYNEXSMYMWHV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1
InChIKey: BMASJJOJXPLURJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 7197 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N
InChIKey: ZXOLJYUYPJRDLJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.3, ALogP 4.2, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: LMVAIXZOTSBTQU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: CHEJNLZFCWFZMD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.42, ALogP 3.04, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): CCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIKey: NRZDWDWUMMFBOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 185.14 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.51, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC
InChIKey: AAFLALGGEYRGTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.83, ALogP 4.31, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey: KMSKQZKKOZQFFG-YXRRJAAWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 627.64, ALogP 1.55, HBA 13, HBD 5, PSA 204.3, QED 0.24
Compound (SMILES): COc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2Cl)C(C)C)c1
InChIKey: MSQBJXBMKWYQBP-GOTSBHOMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 486.01, ALogP 3.45, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: ZIOGNFUMCXVLMW-OVKQMOIISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3576 nM (pChEMBL 5.449999809265137)
Descriptors: MW 561.6, ALogP -0.03, HBA 10, HBD 6, PSA 197.48, QED 0.16
Compound (SMILES): COc1cccc(C(=O)N[C@@H](Cc2cccnc2)C(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2Cl)c1.O=C(O)C(F)(F)F
InChIKey: CYBXMTYPBJFLTE-CCQIZPNASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 535.04, ALogP 3.43, HBA 5, HBD 2, PSA 100.63, QED 0.41
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1.Cl
InChIKey: JMUPNNYLJGSMPK-JPJJPTBZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO
InChIKey: LOOHRKFZWCKLPQ-LNBJVWSJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 430.52, ALogP 4.44, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ORFKMZMTZBFHKM-UDCNLSRBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 594.13, ALogP 3.25, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): O=C1COc2ccc(-c3cs/c(=N\c4ccc(OC(F)F)cc4)n3CC3CCCO3)cc2N1
InChIKey: GQBKLJWUFCUBCH-RWEWTDSWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.5, ALogP 4.56, HBA 7, HBD 1, PSA 74.08, QED 0.57
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccccc1
InChIKey: KBXMRUCREHCPDM-BWLKTWDLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 672.29, ALogP 6.07, HBA 7, HBD 2, PSA 108.41, QED 0.28
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O
InChIKey: RPNLMNYQLLWISV-QXXCKKGJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1cccs1.O=C(O)C(F)(F)F
InChIKey: IGTXICMNGPEVPK-VROPFNGYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 8122 nM (pChEMBL 5.090000152587891)
Descriptors: MW 511.05, ALogP 3.49, HBA 5, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): COc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C#Cc5ccc(F)cc5)cc4[C@H]32)c1
InChIKey: DFRGSEDQEZLEOC-VCTRFXNDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.6, ALogP 3.8, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(O)cc3O)cc2c1
InChIKey: KHJSVZOIVVERSC-GIJQJNRQSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 4, PSA 106.94, QED 0.44
Compound (SMILES): COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: DICSNASCOVLQDJ-JALBGMRZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 664.82, ALogP 6.41, HBA 7, HBD 3, PSA 112.6, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C(C)C
InChIKey: NRSIZGKCNKDCDN-GOTSBHOMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.01, ALogP 3.75, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.Cl
InChIKey: GZFYZYBWLCYBMI-MYZJJQSMSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(Oc4ccccc4)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1
InChIKey: UFJFLQUSVAOZJI-OQIQTSLJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.74, ALogP 5.13, HBA 8, HBD 2, PSA 109.16, QED 0.26
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1
InChIKey: GJUZXHBLRFQGNS-MDCLPFIVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.68, ALogP 4.99, HBA 6, HBD 3, PSA 113.96, QED 0.25
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: UTVLUISVXZSARP-NSWWAWACSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 712.81, ALogP 6.85, HBA 6, HBD 3, PSA 120.44, QED 0.24
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)C1CC1
InChIKey: BEAIZLANBHGTQC-VXKWHMMOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 12113 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.02, ALogP 3.46, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIKey: SQGQLVSRILUHSV-IPMKNSEASA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 412.47, ALogP 3.37, HBA 7, HBD 3, PSA 100.91, QED 0.57
Compound (SMILES): COc1ccccc1CCn1cnc(-c2ccc(Br)cc2)c1CC(C)C.O=C(O)C(F)(F)F
InChIKey: FDIGMZOTVYAXMS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.36, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): CN(CCc1ccccc1)C(=O)CC1C(=O)NCCN1Cc1ccccn1
InChIKey: GMLMNTIQJBTJKJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.46, ALogP 1.47, HBA 4, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZWLHRSVCWBAVJF-DKIIUIKKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4303 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.02, ALogP 3.43, HBA 4, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: UNHQPQAZOJFQIT-CVBAWMJOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: AFYWTTPVIQZCSA-WBSRRFCYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 678.8, ALogP 6.13, HBA 8, HBD 3, PSA 121.83, QED 0.26
Compound (SMILES): CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KXUBAVLIJFTASZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 = 495.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.47, ALogP 4.28, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-XDAUYTPDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): COc1ncnc2c1ncn2CCCNCC(C)c1ccccc1
InChIKey: XUNOMHKZJKVKAD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 325.42, ALogP 2.62, HBA 6, HBD 1, PSA 64.86, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: JFPPLMAMMZZOEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) by calcium flux assay
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1[nH]c(C(F)(F)F)nc1-c1ccccc1
InChIKey: NEAQSNRRIGFYGJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 485.07 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.35, ALogP 3.77, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)C1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: VOKWUQZRQWNKGW-SFTDATJTSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 897.27 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.01, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): COC(=O)Cc1nnn2c1[C@H](C)[C@H](c1ccccc1Br)OCC2
InChIKey: KJRCJRSCHYTGLO-MGPLVRAMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29881 nM (pChEMBL 4.525000095367432)
Descriptors: MW 380.24, ALogP 2.63, HBA 6, HBD 0, PSA 66.24, QED 0.77
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: SOBVYBIBHGTREY-QXXCKKGJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O
InChIKey: GHZMXVOCHVGOQG-NSTRGFCRSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 635.85, ALogP 5.53, HBA 7, HBD 4, PSA 137.23, QED 0.16
Compound (SMILES): C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-MRXNPFEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of [3H]cholesteryl ester uptake into cells after 2 to 3 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2.Cl
InChIKey: UDKSNBMNKLDHNK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 712.84, ALogP 6.2, HBA 10, HBD 0, PSA 106.51, QED 0.13
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: UIKXZKCHSBRXDR-ZUDLYUOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(F)c3)cc2C2(COC(N)=N2)C1
InChIKey: GVUGSHHDPCGBJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.39, ALogP 3.4, HBA 4, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): CC1(C)Cc2ccc(-c3cccnc3F)cc2C2(COC(N)=N2)C1
InChIKey: CWDVWPCLVARJIH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.39, ALogP 3.4, HBA 4, HBD 1, PSA 60.5, QED 0.82
Compound (SMILES): CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1
InChIKey: INXKKZAEXZKHNZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 4892 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.39, ALogP 2.66, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: PKQGPMLILUJFKM-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.84, ALogP 2.95, HBA 5, HBD 1, PSA 80.81, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: KITXOXOZOIMSTQ-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.45, ALogP 3.18, HBA 4, HBD 1, PSA 82.48, QED 0.85
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: QOSNPHUJYRNMGO-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.41, ALogP 2.84, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: UPOMBIAVTOFWMY-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.41, ALogP 2.1, HBA 5, HBD 1, PSA 84.47, QED 0.86
Compound (SMILES): CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1
InChIKey: INXKKZAEXZKHNZ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 308.39, ALogP 2.66, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: GXJIAAQHNJAEQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.91, ALogP 4.4, HBA 4, HBD 1, PSA 58.69, QED 0.77
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: XCWNHCCHTWHNEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.87, ALogP 4.1, HBA 3, HBD 1, PSA 58.69, QED 0.8
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: BHAHIONIGQVZOZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.49, ALogP 3.48, HBA 5, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: KITXOXOZOIMSTQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.45, ALogP 3.18, HBA 4, HBD 1, PSA 82.48, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: QOSNPHUJYRNMGO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.41, ALogP 2.84, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: CAPHIWIAVKZGOU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.91, ALogP 3.66, HBA 5, HBD 1, PSA 71.58, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: NDXIZMXUTQMJAP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.87, ALogP 3.36, HBA 4, HBD 1, PSA 71.58, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: IZLPDQBUWJIUNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.45, ALogP 2.4, HBA 6, HBD 1, PSA 84.47, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: UPOMBIAVTOFWMY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 335.41, ALogP 2.1, HBA 5, HBD 1, PSA 84.47, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: WLPRMBUVPLHGAI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.39, ALogP 1.74, HBA 6, HBD 1, PSA 101.54, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: VCWNHNVDZQGTBB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 371.39, ALogP 2.65, HBA 5, HBD 1, PSA 84.47, QED 0.84
Compound (SMILES): CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: LVSDEOGFBMASFA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.88, ALogP 3.94, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): COCCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPMKSKFOWRGWNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.91, ALogP 3.57, HBA 5, HBD 1, PSA 77.15, QED 0.83
Compound (SMILES): CC(=O)N1CCC(CN2C(=O)C3(CC(C)(C)Oc4ccc(-c5cccc(Cl)c5)cc43)N=C2N)CC1
InChIKey: ZWVDHKMVDCTBOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.02, ALogP 4.18, HBA 5, HBD 1, PSA 88.23, QED 0.69
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C1
InChIKey: HANZPKHAZCWEQZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.84, ALogP 3.91, HBA 4, HBD 1, PSA 60.5, QED 0.85
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CSC(N)=N2)C1
InChIKey: GXHBPHNVZKIEND-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 1994 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.91, ALogP 4.63, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CCSC(N)=N2)C1
InChIKey: NNOWXMJGJLIDEA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 5738 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.94, ALogP 5.02, HBA 4, HBD 1, PSA 51.27, QED 0.77
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: YBGCQCRROHLRHP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.84, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N
InChIKey: OUCIAEQJBJEZJE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 387.84, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: YXCUYUJWKOPTTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.46, ALogP 3.3, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N
InChIKey: ZKNFURWSEBVNEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 403.4, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.78