lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)OCO2
InChIKey: WDEJADCXZOWZAP-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 838.11 nM (pChEMBL 6.079999923706055)
Descriptors: MW 300.27, ALogP 2.76, HBA 4, HBD 3, PSA 96.89, QED 0.81
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(C)o1
InChIKey: FDDOVEYFZNISOD-MDZDMXLPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.35, ALogP 3.37, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1
InChIKey: QFHKMOVDCXYTSH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 3.71, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1
InChIKey: MZAKDEPVUYZZLI-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 460.53, ALogP 4.52, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: VWBQMYMRDNAMKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.55, ALogP 2.21, HBA 8, HBD 0, PSA 92.7, QED 0.57
Compound (SMILES): C=CCC1(O)CC(c2ccco2)NC(c2ccco2)C1CCC.O=C(O)C(=O)O
InChIKey: VUSKFTTWXFXMOW-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 315.41, ALogP 4.37, HBA 4, HBD 2, PSA 58.54, QED 0.78
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccccc12
InChIKey: LCRABWZMGNEZJV-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 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: IHSGWBYMRMKWDQ-UYRXBGFRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
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 = 29691 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.49, ALogP 3.16, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC1
InChIKey: KXEFXSZSQWFQPU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.4, ALogP 4.78, HBA 5, HBD 1, PSA 84.4, QED 0.56
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NC(C)C)C2)cc1
InChIKey: HHWVPINHXMEVAT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.31, ALogP 1.71, HBA 4, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: IKBOAJLWQAOSKB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.25, ALogP 2.52, HBA 4, HBD 1, PSA 76.22, QED 0.78
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1ccccc1
InChIKey: KPBBENZWCBIMQV-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 3.51, HBA 6, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1ccccc1
InChIKey: KPBBENZWCBIMQV-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 3.51, HBA 6, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: PGECYZDVCGBWNW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.31, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1
InChIKey: WCIWKMQPFGMQLY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 456.91, ALogP 2.12, HBA 6, HBD 2, PSA 123.63, QED 0.45
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: INDPFRWDIGKZRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.29, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC
InChIKey: SIMKLDFYMJOQMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.53, ALogP 3.79, HBA 7, HBD 0, PSA 87.92, QED 0.57
Compound (SMILES): O=C(O)c1cc(NN=Nc2cccc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIKey: OXLHMIURMJJYGM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 331.24, ALogP 3.31, HBA 7, HBD 2, PSA 160.33, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: WGBMPLITYOMNMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 2.14, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): CCCCN(CC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: RYSLJVPKHFHCCH-MDZDMXLPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 3.26, HBA 3, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIKey: LYXQPTQCZFQRJL-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 501.63, ALogP 3.49, HBA 8, HBD 1, PSA 106.42, QED 0.47
Compound (SMILES): COc1cc(C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC
InChIKey: UUZXYEOLHIWHON-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.35, ALogP 1.63, HBA 9, HBD 0, PSA 101.77, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC(c2ccccc2)c2ccccc2)c1
InChIKey: YWOOXOMNPREAPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.44, ALogP 6.19, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(C)CC3)c(C)o2)cc1OC
InChIKey: PFTIQZZFQFLETD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 2.67, HBA 7, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1ccccc1
InChIKey: PUEHEJCTSYCYMF-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 245.23, ALogP 2.08, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ATMKZNHUHDUIFK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.93, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.47
Compound (SMILES): Cc1ccc(-c2cnc(N)n2C)cc1C
InChIKey: UKZVQTXBNUIHDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 201.27, ALogP 2.29, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)c3ccco3)CC2)cc1
InChIKey: RGJDHAXABFGDHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 2.31, HBA 8, HBD 2, PSA 105.51, QED 0.45
Compound (SMILES): O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccccc1
InChIKey: DQYZBTFUHKZEPC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.25, ALogP 2.91, HBA 3, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): CN(C(=O)CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1
InChIKey: LOADALUBNVXPER-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 423.54, ALogP 3.26, HBA 5, HBD 0, PSA 54.78, QED 0.57
Compound (SMILES): C=CCSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: KJRRYLHOYSAFEI-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 312.4, ALogP 3.42, HBA 6, HBD 1, PSA 63.83, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5ccc(Cl)cc5)(O4)C3C2=O)cc1
InChIKey: WZOZJSHHCQGURG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): CC1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O
InChIKey: WTOHZUGCYVUDBQ-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 437.68, ALogP 2.9, HBA 4, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: RFQZWTPIBOEPIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 504.38, ALogP 5.5, HBA 7, HBD 0, PSA 90.38, QED 0.24
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl
InChIKey: VAOZHCDIHHFIGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.81, ALogP 3.52, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-IWIPYMOSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(O)nc(O)n3)ccc2Cl)c(C)c1
InChIKey: MXCBYCYDNWJSNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.89, ALogP 3.21, HBA 7, HBD 4, PSA 141.51, QED 0.47
Compound (SMILES): O=S(=O)(NCc1ccccn1)C(F)(F)F
InChIKey: CRMSLTOLCMDJQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.21, ALogP 1.02, HBA 3, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIKey: HTXSMWHNEDNCJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 3.5, HBA 5, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Brc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)o2)cc1
InChIKey: MDTPPUDXKRNVFO-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 400.3, ALogP 5.2, HBA 4, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): CCCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nnnn21
InChIKey: UDCYUGSEKFQDKJ-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 328.38, ALogP 1.63, HBA 7, HBD 2, PSA 107.95, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIKey: WDVHUQNTAAUELS-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 369.45, ALogP 1.1, HBA 6, HBD 1, PSA 99.03, QED 0.6
Compound (SMILES): CSc1ccc(CNC2CN3CCC2CC3)cc1.Cl
InChIKey: DYTZZDVSLPWJSG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.42, ALogP 2.59, HBA 3, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): C=CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIKey: QFWRKZKAZVRJTJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 3.01, HBA 7, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21
InChIKey: LUWUTJWWCMXMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.24, ALogP 3.24, HBA 3, HBD 0, PSA 48.07, QED 0.47
Compound (SMILES): CC1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIKey: KSZPBJGUCNAPQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.56, ALogP 2.98, HBA 5, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): COc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC
InChIKey: KXRGVXSOLQFKGF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.41, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIKey: NUWGRSILPHRSGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.96, ALogP 3.8, HBA 8, HBD 2, PSA 98.51, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4ccccc4[nH]3)n2)cc1OC
InChIKey: AOCNVHLBIRGFAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.42, ALogP 3.92, HBA 7, HBD 1, PSA 86.06, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(CNC(=O)NC2CCCCC2)c(C)o1
InChIKey: DADCSXQNKNENJO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.43, ALogP 3.79, HBA 4, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1
InChIKey: JPXLSGGBCLFIIJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.32, ALogP 2.75, HBA 4, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccco3)nc1-2
InChIKey: GVOMJEIYRXTYCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.38, ALogP 3.76, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)cc1OCC
InChIKey: UHFHKFADOHWZFX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.53, ALogP 5.03, HBA 5, HBD 1, PSA 60.45, QED 0.52
Compound (SMILES): O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1
InChIKey: ZJRDHGFMVANNGO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.42, ALogP 3.09, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccccc2OCC)NC(=O)N1C
InChIKey: PWQHQIVBBHXLLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.4, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: GNAGWEDDDIFCBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.37, ALogP 4.09, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3ccccc3C)ccc21
InChIKey: CRXVBLYMGOJHSC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.61, ALogP 3.82, HBA 4, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(c2ccccc2)CC1
InChIKey: MGKZZYFYSWXUAM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.86, ALogP 4.11, HBA 6, HBD 0, PSA 65.53, QED 0.65
Compound (SMILES): COc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc(OC)c1OC
InChIKey: FQNRHYYVJFYWPS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.39, ALogP 2.73, HBA 8, HBD 1, PSA 108.6, QED 0.63
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCOCC1
InChIKey: BYJACLRWHXTHSH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.32, ALogP 2.02, HBA 5, HBD 0, PSA 59.73, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cn(-c2ccc(OCC)cc2)c(=O)c2cc(OC)c(OC)cc12
InChIKey: JQGYXAZTWHMILM-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 424.5, ALogP 3.94, HBA 6, HBD 1, PSA 78.79, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: DMELHQBZQKVISN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.63, ALogP 1.9, HBA 6, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1
InChIKey: DLEFTMNTRIWNLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35834 nM (pChEMBL 4.446000099182129)
Descriptors: MW 351.32, ALogP 0.75, HBA 7, HBD 2, PSA 136.87, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIKey: UABZBXNZJNETGE-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 412.47, ALogP 2.91, HBA 7, HBD 1, PSA 93.65, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: HTJSHKHRSFPCAW-STZFKDTASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.52, ALogP 5.2, HBA 8, HBD 2, PSA 115.07, QED 0.25
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(CC(=O)O)s2)cc1
InChIKey: TZMBEPMPIPAJJT-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 338.43, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1
InChIKey: NMVCEZBEYYZPJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.44, ALogP 2.41, HBA 6, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-QGPMSJSTSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(Cl)cc1
InChIKey: ZAYBSMBHEHVNSU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.83, ALogP 3.91, HBA 6, HBD 1, PSA 80.91, QED 0.67
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: CZEKEAOYKLROAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.57, ALogP -0.01, HBA 6, HBD 1, PSA 91.42, QED 0.64
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCCN2C(=O)c3cccnc3C2=O)c1
InChIKey: SKNGPECBRQYJOJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.43, ALogP 2.89, HBA 6, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BKPWEVSDHWXMJC-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C(C)C)cc3)cc2s1
InChIKey: HJAFDOSZWPNAQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.56, ALogP 3.99, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=c1oc(-c2cccs2)nc2sc3c(c12)CCC3
InChIKey: NGYOCZJOZFYKLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.35, ALogP 3.47, HBA 5, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: RTTQRYZZWMAZAL-ZRDIBKRKSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.34, ALogP 0.96, HBA 5, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: DMNCUOHMUARXAD-SQJMNOBHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.51, ALogP 3.61, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1
InChIKey: SAEBMQIEDHOILK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.44, ALogP 4.12, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CCN1C(c2ccccc2)C(C)C(=O)C(C)C1c1ccccc1
InChIKey: SFCJAXKHIYXCGG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.44, ALogP 4.65, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1
InChIKey: WRPIWOMKWASIOY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.58, ALogP 3.53, HBA 5, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccc(C)cc2)o1
InChIKey: UMJFMSBVPGSJBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCN(c2ccccn2)CC1
InChIKey: SNDBJQPBQFKQON-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 1.23, HBA 6, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): Cc1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: UVSWROQXTKCZPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.29, ALogP 2.85, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N
InChIKey: VNNZBORQEXPDPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2.66, HBA 4, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): COc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1
InChIKey: FOPAARCVOOUFKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.47, ALogP 3.95, HBA 7, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCCCC2)cc1
InChIKey: AYWWZSFNPKCEFK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.29, ALogP 5.29, HBA 3, HBD 0, PSA 20.54, QED 0.63
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: OJBJXNNPHKHPBT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.38, ALogP 1.94, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1Cl)N2
InChIKey: VCRPQYJPGYILCZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.21, ALogP 3.91, HBA 6, HBD 2, PSA 81.9, QED 0.73
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)C1=COCCO1
InChIKey: OJANWWKIDMVJCK-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.3, ALogP 1.77, HBA 6, HBD 2, PSA 72.48, QED 0.84
Compound (SMILES): CCc1ccccc1N=C(S)N=C(N)Nc1nc(C)c2cc(C)ccc2n1
InChIKey: NIRXLGOFVKTBMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.51, ALogP 4.15, HBA 3, HBD 3, PSA 88.55, QED 0.36