lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NCc3ccccc3Cl)cc2)nc1CN1CCc2ccccc21
InChIKey: GKYRXBYURHLZGC-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 457.96, ALogP 5.8, HBA 4, HBD 1, PSA 58.37, QED 0.4
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cn1
InChIKey: YDYLPKJLUVYSSA-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.81, ALogP 2.28, HBA 8, HBD 1, PSA 123.9, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3cccc4ccccc34)CC2)cc1
InChIKey: SBKHYJRJTDQDIU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.62, ALogP 4.08, HBA 9, HBD 1, PSA 96.61, QED 0.26
Compound (SMILES): O=c1c[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: YUZCUBTZYUUDMA-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 269.26, ALogP 0.66, HBA 5, HBD 0, PSA 71.06, QED 0.52
Compound (SMILES): COc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1C2c1ccccc1OC
InChIKey: IOAZYYKOWNFKAY-JQIJEIRASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.47, ALogP 4.23, HBA 7, HBD 1, PSA 74.09, QED 0.71
Compound (SMILES): CCOc1cccc(=NC2CCCCC2)c2c(C)n(C)c(C)c12.[O-][Cl+3]([O-])([O-])O
InChIKey: ISAXPQSPIUIDGH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.46, ALogP 4.43, HBA 3, HBD 0, PSA 26.52, QED 0.82
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCC1CCCO1
InChIKey: NGSKGHZLBPGYRP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.34, ALogP 1.44, HBA 6, HBD 1, PSA 86.36, QED 0.78
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: JOKVAGQRYBEMKM-SDNWHVSQSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 32609.2 nM (pChEMBL 4.489999771118164)
Descriptors: MW 366.4, ALogP 1.25, HBA 5, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): O=C(c1oc2ccccc2c1N1CCCCC1)N1CCCCC1
InChIKey: UAYWHBNBEKJEDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 4.05, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(OC)c3OC)C12C#N
InChIKey: ILNQKEXJJYZMNG-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 370.41, ALogP 1.92, HBA 8, HBD 1, PSA 122.88, QED 0.73
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: MNLBXASEHNFKPC-XZGHNORZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 560.6, ALogP 2.08, HBA 10, HBD 0, PSA 144.35, QED 0.18
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC
InChIKey: JZTRMUSGGNDVBF-VMPJDAQHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.46, ALogP 3.61, HBA 7, HBD 1, PSA 102.67, QED 0.49
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIKey: AYDZEYWOARNTQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.58, ALogP 3.96, HBA 7, HBD 1, PSA 93.65, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2C(=O)O)cc1
InChIKey: QMMCDUMVSRECJR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 1.14, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): CC1CCN(C(=S)c2ccccc2O)CC1
InChIKey: MYTNDQBMUZXFAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1
InChIKey: ITASSEXAPRJURO-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 419.87, ALogP 3.8, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): COC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: GRWGCNYYLRFRIY-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 402.91, ALogP 3.86, HBA 7, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1ccc(C2NC(S)=NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: SPLHULVUOGQYMF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.43, ALogP 3.57, HBA 3, HBD 2, PSA 41.46, QED 0.78
Compound (SMILES): COCCNC(=O)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIKey: KTVAKSMVFJXZGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.91, ALogP 5.07, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2c1
InChIKey: XDFDTAXBSMFMOU-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 442.44, ALogP 4.63, HBA 5, HBD 2, PSA 74.27, QED 0.48
Compound (SMILES): Cn1cc(SCC(N)=O)c2ccccc21
InChIKey: BUKMGKBFWUVKTO-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.3, ALogP 1.76, HBA 3, HBD 1, PSA 48.02, QED 0.8
Compound (SMILES): NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: BIOJUNQQIGEQMZ-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 368.44, ALogP 3.59, HBA 7, HBD 1, PSA 94.9, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: ORFHDTOBQNQPFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 1.06, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: YPWCDLJEMVDZJB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.62, ALogP 5.45, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: GHKMYUZJPSACAM-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 394.38, ALogP 3.42, HBA 7, HBD 2, PSA 99.03, QED 0.59
Compound (SMILES): Fc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: KUJGYGXPNRNERY-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 329.38, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIKey: DITOOBHLHMRHPN-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 551.06, ALogP 6.31, HBA 5, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: JBHJVAQCJSXKNT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.4, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Cl
InChIKey: OQQULOSVFDZJMO-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 405.91, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.63
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: GPIBVCFNXMQNSQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.29, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): CCn1c(-c2ccco2)nc2ccccc21
InChIKey: CZUMUHGCBNBEGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.25, ALogP 3.32, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2ccccn2)o1
InChIKey: QGEMQFGIZFACQF-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.28, ALogP 2.31, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(OC)c(Br)c3)sc1CC2
InChIKey: VRUJYQKUCHJGLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CC2SC3=NCCCN3C2=O)c(C)c1
InChIKey: YCBMVHAEPCYPLC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.41, ALogP 2.34, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): Nc1ccccc1C(=O)NCc1ccc(Cl)cc1
InChIKey: FXYBYVPJDQCGGA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.72, ALogP 2.85, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): COc1cc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: WDCDEPYWKIKBOG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 632.8, ALogP 6.49, HBA 9, HBD 0, PSA 78.93, QED 0.16
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NC1CC1
InChIKey: LOMFCAWWTUGBHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.32, ALogP 1.76, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIKey: QYBJUDXCUNXGBH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.51, ALogP 2.62, HBA 6, HBD 2, PSA 109.86, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIKey: OBAPHBRODZQIIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 580.73, ALogP 4.83, HBA 8, HBD 0, PSA 92.28, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C
InChIKey: CUCUKLJLRRAKFN-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 344.32, ALogP 1.5, HBA 7, HBD 2, PSA 117.97, QED 0.62
Compound (SMILES): COc1cc(C(S)=NCc2ccccc2)cc(Br)c1O
InChIKey: JGLMABKLWHJZIR-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 352.25, ALogP 4.04, HBA 3, HBD 2, PSA 41.82, QED 0.5
Compound (SMILES): CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIKey: RTOFXICGZBXNHH-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 497.6, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.27
Compound (SMILES): COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1
InChIKey: XJVLSQHVEYZRLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 2.28, HBA 6, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2nc(O)c3ccccc3n2)c(Br)c1
InChIKey: GBVKCDTUGXIHLY-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.29, ALogP 3.48, HBA 5, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1
InChIKey: FXOLHGDGFCUGFO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.8, ALogP 3.61, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): Cc1ccc(NCC(=O)N=Nc2c(O)n(C)c3ccccc23)cc1
InChIKey: SOSRITDZNRCDEF-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.37, ALogP 3.91, HBA 5, HBD 2, PSA 78.98, QED 0.71
Compound (SMILES): Cc1ccnc(NC(c2ccccn2)c2c(C)[nH]c3ccccc23)c1
InChIKey: OJJVDGXAVUMNAV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): Cc1ccn2c(C=S)c(C(C)(C)C)cc2c1
InChIKey: YTSIJDPBLRFRBX-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 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 4.41, QED 0.67
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: SFUWUQOIWQLLBM-PLNGDYQASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.52, ALogP 4.35, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: PDGFQSQBTILYNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.35, ALogP 2.92, HBA 8, HBD 0, PSA 103.81, QED 0.4
Compound (SMILES): COc1ccc(Cc2ccccc2C(=O)O)c2ccccc12
InChIKey: DZLDQAMPFVLWLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.33, ALogP 4.14, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: OKOSJQKMKHFUNH-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.53, ALogP 4.38, HBA 8, HBD 1, PSA 116.71, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: ULNZVSBWMWLJBK-BQJUDKOJSA-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 406.53, ALogP 3.95, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccc(F)cc1C
InChIKey: HPVZYRQVCFSVQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.77, ALogP 3.85, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(OC)cc3OC)c(C)o2)c1
InChIKey: UVRNMWATTIFWGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.56, ALogP 2.95, HBA 8, HBD 1, PSA 116.96, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3cc(C)ccc3OCC2C(C)(C)C)cc1
InChIKey: YFGDHYGHKCRBPP-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 375.49, ALogP 4.01, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: YHGSAOSZFWTROQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 338.26, ALogP 1.92, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(O)c1
InChIKey: OLJIECVPDXUUPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 2.69, HBA 5, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2Cl)n1
InChIKey: SVUZFZUSRNJFGG-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 425.36, ALogP 5.22, HBA 5, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)s1
InChIKey: YOPNORUERCBISZ-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 331.43, ALogP 2.97, HBA 6, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1
InChIKey: OJXJHDASOHFTDX-JXMROGBWSA-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 344.21, ALogP 4.3, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1
InChIKey: PETYTLKMDRRPCN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.59, ALogP 5.39, HBA 7, HBD 1, PSA 84.84, QED 0.4
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC(NC(C)=O)c1ccccc1
InChIKey: UNGLTYPBRQTUIZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 326.4, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC(C)[C@@H]1O[C@H](/C=C\c2ccccc2)OCC1(C)C
InChIKey: XFPWGDOQIRBMFK-GAIILCQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.38, ALogP 4.12, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): Cc1nc(Cc2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)cs1
InChIKey: MTCKJVGBXMIOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.53, ALogP 3.54, HBA 11, HBD 2, PSA 128.53, QED 0.42
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N(C)C)o1
InChIKey: PWVGCUMTMWWODC-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 267.31, ALogP 1.82, HBA 6, HBD 0, PSA 72.37, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)n1
InChIKey: FJDIANMSTKKRQR-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 336.42, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: YDEVHVNTRINAPT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.39, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: UIVZNIJPYCPGNP-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.26, ALogP 3.27, HBA 7, HBD 2, PSA 126.7, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1OC
InChIKey: YIQCIZZFLFACPO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.48, ALogP 2.11, HBA 8, HBD 1, PSA 94.8, QED 0.61
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)c1
InChIKey: AJHDDLFWQNXBJE-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. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.64, ALogP 3.56, HBA 7, HBD 1, PSA 107.24, QED 0.5
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: ARDJGLLFNNEBDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.85, ALogP 4.87, HBA 5, HBD 0, PSA 68.46, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)[nH]n2)c(O)c1
InChIKey: KFYPHZLCMJQCTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.53, ALogP 4.42, HBA 6, HBD 4, PSA 120.25, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: LBKVWLLUUVVCQF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.25, ALogP 4.88, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): C#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: JJXASGQKZXERBT-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 306.8, ALogP 4.33, HBA 5, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): C/C(O)=C(\C#N)c1nnc2n1CCCCC2
InChIKey: PRXUHHPZFCLMQM-HJWRWDBZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.82, HBA 5, HBD 1, PSA 74.73, QED 0.58
Compound (SMILES): Cc1cc(OCCOc2cccc3cccnc23)c(C)cc1Cl
InChIKey: UHZNJMPEZDPXFV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1
InChIKey: GMMGRBKHUVMUHV-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 428.51, ALogP 4.05, HBA 8, HBD 2, PSA 98.51, QED 0.49
Compound (SMILES): COc1cc(C)c(N)cc1C(C)C.Cl
InChIKey: FQMDGRJHBVBUTR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 179.26, ALogP 2.71, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NC3CC3)cc12
InChIKey: NNCVZGQRWFDWJK-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.18, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIKey: YPVYQNRPZSWPQT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.51, ALogP 3.44, HBA 6, HBD 2, PSA 89.01, QED 0.46
Compound (SMILES): C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIKey: SNMVMTMZBODPOZ-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 232.24, ALogP 0.56, HBA 4, HBD 0, PSA 58.17, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIKey: BDEWGISJDKYNEO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.43, ALogP 3.1, HBA 7, HBD 0, PSA 82.15, QED 0.42
Compound (SMILES): Cc1ccc(SCCSc2nc(N)cc(O)n2)cc1
InChIKey: GDEGUBGYCOVXOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.42, ALogP 2.96, HBA 6, HBD 2, PSA 72.03, QED 0.5
Compound (SMILES): C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1.Cl
InChIKey: IDLSITKDRVDKRV-JSUROZADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 7852.36 nM (pChEMBL 5.110000133514404)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIKey: LJBRUJGOZAZHRY-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 411.48, ALogP 3.3, HBA 5, HBD 0, PSA 80.75, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl
InChIKey: HFTBFKVCQMSBJP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.78, ALogP 2.42, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): C#CC[N+](C)(C)CCCCCCCCC.[Br-]
InChIKey: MLAUBIRJNQBISV-UHFFFAOYSA-M
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 210.38, ALogP 3.45, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CSc1cccc(NC(=O)OC2CCCCCCCCCCC2)c1
InChIKey: SZWOHQOCXPXIKB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.54, ALogP 6.63, HBA 3, HBD 1, PSA 38.33, QED 0.62