lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccc(Cl)c3)c12
InChIKey: FOJXFMOMDPJUPE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.86, ALogP 5.68, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1C
InChIKey: VTMYLXOYYOGXHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.2, ALogP 3.61, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): O=C1c2ccccc2-c2onc3c(N4CCN(C5CCCCC5)CC4)cc(NCCO)c1c23
InChIKey: GMEIQPLXSIDXJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.55, ALogP 3.9, HBA 7, HBD 2, PSA 81.84, QED 0.48
Compound (SMILES): c1ccc(-c2n[nH]cc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: MCKMXWMMMOGMCK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.46, ALogP 3.12, HBA 5, HBD 1, PSA 53.62, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1.Cl
InChIKey: JPCMPMDBSUNPSI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.38, ALogP 1.32, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(CC(=O)NCCc3ccccc3)C(=O)CC2)cc1
InChIKey: BZICMRZJVJSLSB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 2.68, HBA 3, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1OC
InChIKey: GFVSIRACKKHDAF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.39, ALogP 2.35, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: NEWJCTCRVUBZNM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.43, ALogP 0.96, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): O=C(CCN1CCCCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccnc1
InChIKey: QSBRTZBQSHLYRI-XMMPIXPASA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 388.52, ALogP 3.91, HBA 3, HBD 1, PSA 52.23, QED 0.74
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: LYQARSBUUHENRK-IZCOPSDLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.99, ALogP 3.06, HBA 5, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): CCN1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: KITPTJAHIMBHLF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.56, ALogP 1.85, HBA 7, HBD 2, PSA 115.89, QED 0.65
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(S(=O)(=O)c4ccccc4)cnc23)cc1
InChIKey: CMFIWKCNIQMHCH-UHFFFAOYSA-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 380.43, ALogP 2.82, HBA 7, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccs1
InChIKey: QNLPJFWSKSZJBA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 2.89, HBA 7, HBD 1, PSA 101.74, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1
InChIKey: KNPFPXMLKVJIFZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.37, ALogP 2.45, HBA 6, HBD 1, PSA 98.08, QED 0.8
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2OC)C(Cl)(Cl)Cl)cc1
InChIKey: RRSRBHCVBHVKSV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490.84, ALogP 4.85, HBA 4, HBD 3, PSA 71.95, QED 0.21
Compound (SMILES): Oc1nc(Nc2ccccn2)cc2ccccc12
InChIKey: HHZRFWPJLIXTAE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: WEHXFVLLFFYCDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 32605 nM (pChEMBL 4.489999771118164)
Descriptors: MW 262.29, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)o1
InChIKey: QWYINRZMJJWMTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.8, ALogP 3.51, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CC1=CCC(COC(=O)Nc2ccccc2)CC1
InChIKey: HRTFFVMHRZLMMS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 3.98, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(C)C(OC(=O)c1cc2sccc2n1C)C(=O)NCC1CCCO1
InChIKey: ABXDMCJXFUNBAS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.47, ALogP 2.72, HBA 6, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: BLHMQSJLORIDTM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.61, ALogP 4.95, HBA 7, HBD 1, PSA 94.92, QED 0.51
Compound (SMILES): COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1)OC
InChIKey: CNFMQRQCIJHJNG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.36, ALogP 3.52, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1
InChIKey: NWUJGKZBBHFVLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.67, ALogP 3.06, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: NBPIVZCAUUWNER-DWRJGLHPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1
InChIKey: KKRABIFDWHETLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.52, ALogP 2.75, HBA 9, HBD 1, PSA 104.57, QED 0.37
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: MDKRNBZAPXYPON-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.5, ALogP 2.69, HBA 8, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1ccccc1F
InChIKey: KPIHYZLMJNSIKS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.32, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(N)=O
InChIKey: OMTYRBIHYKFMIY-YVMONPNESA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 317.69, ALogP 2.9, HBA 5, HBD 1, PSA 123.16, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)c(F)c3)nc3cncnc32)c1
InChIKey: GERVZTFTTCWWIY-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1
InChIKey: WVXWIXJKADTHIP-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 2.04, HBA 4, HBD 1, PSA 75.17, QED 0.77
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(O)c1Cc1ccccc1
InChIKey: DWBQJSBHIORAJO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 4.31, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: HAFGRFNXOHNRNL-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.45, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1
InChIKey: IBGHHJGJVBAOEO-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.49, ALogP 4.04, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2N1
InChIKey: TWQVLHYNRXFJLF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.86, ALogP 4.59, HBA 4, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2ccccc2Cl)CC1
InChIKey: YCCWDQCTODTOBO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 568.07, ALogP 4.83, HBA 7, HBD 0, PSA 101.12, QED 0.45
Compound (SMILES): COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1cccnc1
InChIKey: BKAFKBBTBAYYQE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.83, ALogP 2.84, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCOCC3)sc21
InChIKey: GLIJECMQIQKGBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 3.18, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: IIFXJAQENNZBAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.23, ALogP 2.08, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)nc2ccccc12
InChIKey: VXEOVLOPEUFQBB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.42, ALogP 4.58, HBA 4, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1cccc2ncccc12.Cl
InChIKey: PARRCIATJBQEFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.57, ALogP 4.92, HBA 7, HBD 3, PSA 118.65, QED 0.3
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2nc1O
InChIKey: HULVQJORACSXAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.6, ALogP 3.16, HBA 10, HBD 1, PSA 105.57, QED 0.36
Compound (SMILES): CC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: KWEYNWDEWJCLQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.17, ALogP 3.16, HBA 3, HBD 1, PSA 51.1, QED 0.95
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Cl)N3)c1
InChIKey: RUXAXBFFITZOHJ-DFIYOIEZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.99, ALogP 5.98, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): O=C(c1cc2cc(Br)ccc2o1)N1CCCC1
InChIKey: BEUHDMGZDANHCS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.15, ALogP 3.43, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1OC
InChIKey: IQYTZPMILDRGPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 407.47, ALogP 3.74, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21
InChIKey: GCMWFTPVMOIVBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.37, ALogP 4.46, HBA 5, HBD 1, PSA 59.27, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3sc(-c4ccccc4)cc3c2=O)cc1Cl
InChIKey: MJZBQKLCCYYILE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.89, ALogP 4.12, HBA 6, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): Cc1nnc(NC(=O)CCSc2ccccc2)s1
InChIKey: HWBGGSPQHDNXCQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.39, ALogP 2.97, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)c(Cl)c1
InChIKey: KWNLERBANPHIBX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.86, ALogP 2.83, HBA 6, HBD 1, PSA 80.54, QED 0.77
Compound (SMILES): CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIKey: RYEBXZSAGYRIGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.26, ALogP 1.59, HBA 6, HBD 0, PSA 95.74, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: LJDDSNOWUABFAP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.89, ALogP 4.21, HBA 4, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): CC(C)OCCOc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: CQVHTRQSNKZBCC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.34, ALogP 3.86, HBA 5, HBD 0, PSA 61.81, QED 0.65
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(NC2CC2)ncn1
InChIKey: OCFVWDLBFQUDKL-UHFFFAOYSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 268.36, ALogP 2.78, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1
InChIKey: CSGDPWMBRJTAGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.4, ALogP 2.06, HBA 4, HBD 1, PSA 44.79, QED 0.87
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccco1
InChIKey: CURAOQJHNJLYGZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.25, ALogP 3.42, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(CSCCc1ccccn1)Nc1cccnc1Cl
InChIKey: CLTJREZNPVFWGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.81, ALogP 3.04, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CS(=O)(=O)O.Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
InChIKey: PVUYTBQAVAYLDE-ZOWNYOTGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)no1
InChIKey: XNCJONHIYHTQLL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.3, ALogP 2.99, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CO/N=C\c1ccc(C(=O)N2[C@H](c3ccc(C)cc3)[C@@H](C)CC[C@H]2C(=O)OC)cc1
InChIKey: OZSVQEHRFCDQKU-YIRLKUEWSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.5, ALogP 4.13, HBA 5, HBD 0, PSA 68.2, QED 0.42
Compound (SMILES): Cc1ccccc1OCCSc1nc(N(C)C)nc(N(C)C)n1
InChIKey: PCCNMTUEIUWMJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.46, ALogP 2.48, HBA 7, HBD 0, PSA 54.38, QED 0.57
Compound (SMILES): COc1ccc(C2CC3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N)cc1
InChIKey: TUBSHGMYUSIEGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.32, ALogP 0.93, HBA 6, HBD 2, PSA 129.93, QED 0.83
Compound (SMILES): CN1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1
InChIKey: FUILPFLXBPFTKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.49, ALogP 3.33, HBA 6, HBD 0, PSA 86.53, QED 0.56
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: CPUHGNDDKKRFAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.89, ALogP 3.75, HBA 7, HBD 0, PSA 52.08, QED 0.59
Compound (SMILES): CN=C(S)NNC(=O)c1c(C)nc2cc(C)ccn12
InChIKey: DCLGSARYBSNVJH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.35, ALogP 1.1, HBA 4, HBD 3, PSA 70.79, QED 0.32
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: RKTAVQJMPBYOOQ-VBOOUTDYSA-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 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 532.6, ALogP 4.8, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: RKYZCVVJDQFVKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 3.61, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: CULSAAANTMTVNI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 3.9, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc(OC)c1OC
InChIKey: MINOCCGNCNQMLV-OUKQBFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 4.35, HBA 5, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1
InChIKey: YRKAJCPZVCIZEW-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 5195 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.72, ALogP 3.1, HBA 4, HBD 0, PSA 58.95, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)n1N
InChIKey: WXQOHYIZALVTPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.31, ALogP 2.51, HBA 4, HBD 2, PSA 69.86, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1nnc(S)s1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZIBPXXPCKBUYLU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.49, ALogP 1.63, HBA 8, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC=C2C(=O)CC(C)(C)CC2=O)cc(C(=O)OC)c1
InChIKey: OBJQXVNFJIFVBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.38, ALogP 2.51, HBA 7, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1
InChIKey: SILRXERXOYEGDE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Oc1cnn(-c2ccccc2)c1
InChIKey: PAIIFXHEHLRVNC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: LRXSMZGPCTYYSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.49, ALogP 5.55, HBA 5, HBD 2, PSA 75.36, QED 0.34
Compound (SMILES): CC(C(=O)Nc1ccccc1C(F)(F)F)n1nnc2sc3c(c2c1=O)CCCC3
InChIKey: ZQMOQFXCPWUIOG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.43, ALogP 3.95, HBA 6, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: GHLYPZJIELKYQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.28, ALogP 1.01, HBA 3, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=c1cc(COc2ccc(Cl)cc2Cl)nc2scc(-c3ccccc3)n12
InChIKey: QNNATCSVCJVBFD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.29, ALogP 5.31, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(OC)cc4)oc4ccccc34)c2c1
InChIKey: TWUANASCFJAWIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.51, ALogP 6.18, HBA 5, HBD 2, PSA 93.71, QED 0.3
Compound (SMILES): O=C1[C@@H]2C3C=CC(O3)[C@@H]2C(=O)N1c1ccccc1
InChIKey: PUHQMJSQZPUXJP-CAODYFQJSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 1.13, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIKey: QSASZDOECGNOLZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.43, ALogP 1.77, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1
InChIKey: IAVSPSVAYDFADN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)Nc1nsc(-c2ccccc2)n1
InChIKey: HEZFVZZTHXEKJK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(OC)cc4)ccc3n2C(C)C)CC1
InChIKey: XUVOEKZZGXXJJI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.58, ALogP 4.15, HBA 7, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: NQKNOZZNAVHUCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.47, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.78