lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 < 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1130 nM (pChEMBL 5.947000026702881)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 494.22 nM (pChEMBL 6.309999942779541)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9949 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 > 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: PubChem BioAssay. Turbidometric Biochemical  Primary HTS  to identify inhibitors of ERp5 Measured in Biochemical System Using Plate Reader - 7002-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  34590 nM (pChEMBL 4.460999965667725)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  1810 nM (pChEMBL 5.742000102996826)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey: KSFOVUSSGSKXFI-UJJXFSCMSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 25072 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C1CCOCC1
InChIKey: IINYOCCKMVKUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.47, ALogP 2.96, HBA 6, HBD 1, PSA 105.25, QED 0.74
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)C1c2cn[nH]c2C(F)(F)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASXMFJUHDKLPJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.83, ALogP 3.56, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: CJQQDMKSAZWIFD-LKFCYVNXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.39, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: OTQRYXBWHHIALY-ISVAXAHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.38, ALogP 3.46, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIKey: VNQXLMZPYKCPBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.43, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.7
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(F)(F)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: VGJQVTNXCJEIGB-YPMHNXCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.4, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(F)(F)c2[nH]ncc2C1C(F)(F)F
InChIKey: KDRNZVYUFLXYDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-HOCLYGCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ROOMENDPDNTBJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.42, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIKey: PIDRLYPJVSIRPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 411.41, ALogP 3.3, HBA 4, HBD 1, PSA 83.13, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2
InChIKey: FEVSHGTXBDMNIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.46, ALogP 4.08, HBA 4, HBD 1, PSA 83.13, QED 0.78
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1854 nM (pChEMBL 5.730000019073486)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(Cl)s2)C12CC2
InChIKey: IDEVZAXGGOQXOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.88, ALogP 3, HBA 5, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2681 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: VFLOCXPTWZLDFY-LCMPSIMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.51, ALogP 4.9, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6209 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 9277 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 25072 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C1CCOCC1
InChIKey: IINYOCCKMVKUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.47, ALogP 2.96, HBA 6, HBD 1, PSA 105.25, QED 0.74
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)C1c2cn[nH]c2C(F)(F)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASXMFJUHDKLPJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.83, ALogP 3.56, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: CJQQDMKSAZWIFD-LKFCYVNXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.39, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: OTQRYXBWHHIALY-ISVAXAHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.38, ALogP 3.46, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIKey: VNQXLMZPYKCPBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.43, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.7
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(F)(F)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: VGJQVTNXCJEIGB-YPMHNXCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.4, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(F)(F)c2[nH]ncc2C1C(F)(F)F
InChIKey: KDRNZVYUFLXYDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-HOCLYGCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CC1(C)C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ROOMENDPDNTBJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.42, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIKey: PIDRLYPJVSIRPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 411.41, ALogP 3.3, HBA 4, HBD 1, PSA 83.13, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2
InChIKey: FEVSHGTXBDMNIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.46, ALogP 4.08, HBA 4, HBD 1, PSA 83.13, QED 0.78
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1854 nM (pChEMBL 5.730000019073486)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(Cl)s2)C12CC2
InChIKey: IDEVZAXGGOQXOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.88, ALogP 3, HBA 5, HBD 1, PSA 83.13, QED 0.88