lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: CHFYKRHHVBHPRB-FXKJGQKXSA-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 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: ORTMWWQHMCADOR-ZHBPACGQSA-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 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 741.18, ALogP 7.38, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LFZLAWVTNRSJHJ-BTHRYZMCSA-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 = 18910 nM (pChEMBL 4.71999979019165)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: AFYWTTPVIQZCSA-BNGFFDTHSA-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 = 21950 nM (pChEMBL 4.659999847412109)
Descriptors: MW 678.8, ALogP 6.13, HBA 8, HBD 3, PSA 121.83, QED 0.26
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OYKBHWDUAQJSNT-YHGPEZAFSA-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 592.67, ALogP 3.14, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O
InChIKey: QMWRRMYICQUONI-FQWYTPLZSA-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 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 627.81, ALogP 5.44, HBA 6, HBD 2, PSA 99.18, QED 0.24
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: HBJOSWIDKXAZFK-DXCNDIKUSA-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 713.8, ALogP 7.31, HBA 6, HBD 4, PSA 132.47, QED 0.2
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: SSJOUEQPGSKUQN-XHJPHHBRSA-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 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1
InChIKey: PEEJAUXHJGOSQX-YHGPEZAFSA-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 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 537.66, ALogP 4.26, HBA 6, HBD 1, PSA 93.87, QED 0.48
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: CHFYKRHHVBHPRB-DLVGFNCXSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO
InChIKey: YTQKDGXPJIZGCL-OLLUBJOZSA-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 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.56, ALogP 3.93, HBA 5, HBD 1, PSA 84.64, QED 0.62
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. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 5528 nM (pChEMBL 5.260000228881836)
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. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3799 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.01, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.64
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(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: PIPSXTOHKBCCEO-NAJARDBOSA-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 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1
InChIKey: GZGLUPGNNREEHK-DGWZTRNLSA-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 = 24250 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.53, ALogP 2.58, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1
InChIKey: IEUUIUSQBCOUDA-SBHAEUEKSA-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 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.49, ALogP 1.81, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCCC1
InChIKey: MIPGRYJRHJYOOI-KMDXXIMOSA-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 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 402.47, ALogP 3.59, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1
InChIKey: SUDFFDSFYCBQMQ-RNJDCESWSA-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 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 494.61, ALogP 3.93, HBA 6, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: YLHWQLLXMYLPCS-IIOCKGBISA-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 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 751.35, ALogP 7.25, HBA 7, HBD 3, PSA 137.51, QED 0.17
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@H]2C)c1
InChIKey: ZFRPCBGONKGXGW-IQLGONJTSA-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 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 605.76, ALogP 4.53, HBA 7, HBD 1, PSA 101.31, QED 0.33
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. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.24, ALogP 2.63, HBA 6, HBD 0, PSA 66.24, QED 0.77
Compound (SMILES): O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OJBHRHOQEWVARJ-DEJVGURISA-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 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 530.62, ALogP 4.22, HBA 7, HBD 2, PSA 89.49, QED 0.49
Compound (SMILES): C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AXBJPSYRCLUHNL-QNBZCSHPSA-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 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: KBXMRUCREHCPDM-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 672.29, ALogP 6.07, HBA 7, HBD 2, PSA 108.41, QED 0.28
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(NC(=O)Cc3ccccc3)ccc2O1
InChIKey: KTOLAWMRFLMANX-BGNUVLEZSA-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 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
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(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: PIPSXTOHKBCCEO-SUCLBKFRSA-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 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: NUAKBWXMSMHBBB-WTRZPYMOSA-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 707.33, ALogP 5.91, HBA 7, HBD 3, PSA 137.51, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: RZHUCFPBOMMOQI-PBDKAQRYSA-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 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 598.7, ALogP 4.32, HBA 6, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1
InChIKey: TVOCGSUEDUOAHV-PFBJBMPXSA-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 = 21580 nM (pChEMBL 4.670000076293945)
Descriptors: MW 447.62, ALogP 4.54, HBA 3, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO
InChIKey: XNFJCUQCMGIQNV-LNBJVWSJSA-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 = 57180 nM (pChEMBL 4.239999771118164)
Descriptors: MW 438.53, ALogP 2.82, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: JUEHVKXRGUAEIX-NSNSFMLXSA-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 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 753.69, ALogP 8.58, HBA 6, HBD 3, PSA 103.37, QED 0.21
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(NC(=O)Cc3ccccc3)ccc2O1
InChIKey: KTOLAWMRFLMANX-UGDHZGHBSA-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 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChIKey: JPEXCUQWYOSJCT-YTCPBCGMSA-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 = 9890 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 4.68, HBA 3, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIKey: PXOSMEYXQXLIQR-VHKBYXBQSA-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 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 741.33, ALogP 4.86, HBA 10, HBD 2, PSA 168.58, QED 0.31
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. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 44270 nM (pChEMBL 4.349999904632568)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1
InChIKey: QMDNDJCCBDKKQB-SONWIMMPSA-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 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.48, ALogP 3.83, HBA 3, HBD 2, PSA 72.88, QED 0.62
Compound (SMILES): O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NC1Cc2ccccc2C1
InChIKey: OYWFTBBPJYKOAT-JBXUNAHCSA-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 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 547.57, ALogP 3.52, HBA 5, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: KVYNYDNSHYPGTF-BWLKTWDLSA-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 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.68, ALogP 7.72, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: ORNNHAIJDBYIOA-CGQTXMLISA-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 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 590.59, ALogP 5.79, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: ZKPAWGOFKUDAFA-GHTOCUPCSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 685.79, ALogP 6.67, HBA 7, HBD 3, PSA 116.26, QED 0.24
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C
InChIKey: RURUHYNYQQVMIA-BUEREQSYSA-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 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 573.72, ALogP 4.95, HBA 8, HBD 1, PSA 96.89, QED 0.36
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: MJLMJXYCUJDZRA-GMNHBYEWSA-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 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: UNHQPQAZOJFQIT-HONCMWONSA-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
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. 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 635.85, ALogP 5.53, HBA 7, HBD 4, PSA 137.23, QED 0.16
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: ZGZURALGAMDSDO-IAYPMUAMSA-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 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 690.85, ALogP 7.09, HBA 6, HBD 3, PSA 103.37, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: MQYRYLVPTZBBHK-IHLWBQKJSA-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 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: OTOHUSBCCBGSPA-GJWZSCNASA-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 735.9, ALogP 4.75, HBA 9, HBD 2, PSA 151.78, QED 0.3
Compound (SMILES): O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl
InChIKey: XAUNYBFVYROVKE-SCDRESIJSA-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 = 41160 nM (pChEMBL 4.389999866485596)
Descriptors: MW 476.98, ALogP 3.29, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)c1
InChIKey: MXKYDAPAVVDVMX-DNRSQYFGSA-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 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 449.6, ALogP 4.58, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: UPYOMULBLKVBBL-VTRVSUCGSA-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 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 622.85, ALogP 6.64, HBA 6, HBD 3, PSA 103.37, QED 0.31
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: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 15 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
InChIKey: FBZKDZRIIZOXOE-UJUOIFIWSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 706.22, ALogP 5.74, HBA 7, HBD 2, PSA 125.48, QED 0.34
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. 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 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: 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 = 48603 nM (pChEMBL 4.309999942779541)
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: 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 = 29540 nM (pChEMBL 4.53000020980835)
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: 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 = 59798 nM (pChEMBL 4.21999979019165)
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: 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 = 1717 nM (pChEMBL 5.760000228881836)
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: 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 = 1259 nM (pChEMBL 5.900000095367432)
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: 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 = 990 nM (pChEMBL 6)
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: 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 = 5166 nM (pChEMBL 5.289999961853027)
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: 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 = 88464 nM (pChEMBL 4.050000190734863)
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: 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 = 477 nM (pChEMBL 6.320000171661377)
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: 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 = 624 nM (pChEMBL 6.210000038146973)
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: 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 = 603 nM (pChEMBL 6.21999979019165)
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: 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 = 1894 nM (pChEMBL 5.71999979019165)
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: 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 = 1760 nM (pChEMBL 5.75)
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: 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 = 404 nM (pChEMBL 6.389999866485596)
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: 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 = 1665 nM (pChEMBL 5.78000020980835)
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: 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 = 3072 nM (pChEMBL 5.510000228881836)
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: 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 = 10144 nM (pChEMBL 4.989999771118164)
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: 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 = 9034 nM (pChEMBL 5.039999961853027)
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: 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 = 3983 nM (pChEMBL 5.400000095367432)
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: 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 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 383.88, ALogP 3.94, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC1(C)CC2(N=C(N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIKey: GHARMVZBQPOGLS-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.85, ALogP 4.48, HBA 4, HBD 1, PSA 67.92, QED 0.75
Compound (SMILES): COCCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPMKSKFOWRGWNB-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 = 329 nM (pChEMBL 6.480000019073486)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 11844 nM (pChEMBL 4.929999828338623)
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: 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 = 8096 nM (pChEMBL 5.090000152587891)
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: 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 = 44161 nM (pChEMBL 4.360000133514404)
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: 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 = 1030 nM (pChEMBL 5.989999771118164)
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: 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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.84, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: GCAUJEMXKJNLPV-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 = 2864 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.49, ALogP 3.68, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: YXCUYUJWKOPTTE-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 = 1085 nM (pChEMBL 5.960000038146973)
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: 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 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.4, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: RWGJWBPBDZOMCK-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 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.5, ALogP 3.62, HBA 5, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N
InChIKey: VQNCDPHEWAYVDD-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 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.41, ALogP 3.5, HBA 5, HBD 1, PSA 77.15, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N
InChIKey: JFRILJOYQQJENP-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 = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.4, ALogP 3.04, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N
InChIKey: BEGDFQNYAHOPGF-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 = 2513 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.46, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(C)COc1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O
InChIKey: KESHGUAKESOZTB-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 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.42, ALogP 2.26, HBA 5, HBD 1, PSA 77.15, QED 0.92
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N
InChIKey: IVIUBEQESHCKKY-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 = 8611 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)N=C1N
InChIKey: DCRSZXJBBQEETJ-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 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)N=C1N
InChIKey: XFVFKAMOKMDRPU-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 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87