lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1
InChIKey: KYWPCPQHYGCBLB-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 405.51, ALogP 2.52, HBA 8, HBD 2, PSA 92.43, QED 0.62
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCC1
InChIKey: FDVGLZNJTWCMOV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.46, ALogP 3.31, HBA 5, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12
InChIKey: XBYFNXHXLBSRSE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 7529.5 nM (pChEMBL 5.119999885559082)
Descriptors: MW 315.37, ALogP 5.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: WGXCCGRRPCONNE-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 389.5, ALogP 2.99, HBA 7, HBD 0, PSA 66.65, QED 0.68
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)n2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: BJURPVKRKZERBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.51, ALogP 3.45, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cn1c2ccccc2c2nnc(SC3CCOC3=O)nc21
InChIKey: RLPSHTWDXGOTBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 1.92, HBA 7, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: UMHWCORTPWZKGU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: JICNGQWIIRKMMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.83, ALogP 3.53, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: MUDYJQGNHGRZBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.36, ALogP 2.71, HBA 2, HBD 4, PSA 65.19, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1
InChIKey: LQDXVMKNUWKNGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)C1
InChIKey: ZQOUPYRHYOIYGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.43, ALogP 1.62, HBA 6, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CCCSc1nsc(NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: VJZYFGBHINUQBU-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 369.52, ALogP 4.81, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: TWYIRKAKKIDFNP-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 476.55, ALogP 3.7, HBA 7, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC
InChIKey: UFERLHCCJDUFES-YCASKEOHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.4, ALogP 6.36, HBA 4, HBD 0, PSA 51.13, QED 0.37
Compound (SMILES): CC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: SHNWQKMOKLZLTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.38, ALogP 2.71, HBA 5, HBD 1, PSA 57.59, QED 0.86
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1
InChIKey: AGOPEKPBWZFFKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CN1CCN(CC(=O)c2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: BKJHHZIUINDVHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.29, ALogP 1.26, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1
InChIKey: LFXOVFVOGLUMPU-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 329.45, ALogP 4, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DAWVEGMCMLEXJM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1C
InChIKey: SYMOOSSBHLSQQS-ZHZULCJRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 3.07, HBA 5, HBD 2, PSA 89.16, QED 0.46
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1
InChIKey: LMGOXKZSDSQEGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.35, ALogP 3.68, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN1CC(=O)N=C1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: MUGRRTFAOONLNS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.9, ALogP 1.46, HBA 5, HBD 1, PSA 99.15, QED 0.81
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: GJUQXPRUEMZZMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.81, ALogP 3.46, HBA 6, HBD 1, PSA 81.41, QED 0.57
Compound (SMILES): COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O
InChIKey: ACQANESRNJDMRM-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 423.49, ALogP 3.42, HBA 6, HBD 3, PSA 111.45, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1OC
InChIKey: MYSFCVWXAMDIFI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 364.42, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(C#N)c3)c2=O)cc1
InChIKey: NKHQHOXBCHVSBD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: AYZMROZHTRVBCA-UHFFFAOYSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 343.81, ALogP 3.46, HBA 5, HBD 2, PSA 59.19, QED 0.76
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)c3ccccc3C2=N1
InChIKey: GFCBLSAWLKMKSK-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 299.33, ALogP 3.75, HBA 4, HBD 1, PSA 69.27, QED 0.87
Compound (SMILES): COC(=O)CCCCC1SCC2NC(=O)NC21O
InChIKey: IPJBYSCSCXDDEE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 139.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cccc2)cc1
InChIKey: XQPXMYNJQGMBNI-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 226.28, ALogP 2.37, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1
InChIKey: QRSMKUPJAVMUSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIKey: YFICKPRRHYSSLF-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 485.57, ALogP 2.72, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(=O)NCc4ccccc4)C3)nc2c1
InChIKey: KVESZSYRCYJCRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 3.96, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1
InChIKey: UKJXBDZRKAHTHB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.49, ALogP 3.54, HBA 6, HBD 0, PSA 75.36, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: IAPQXANGZKUWPO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): Oc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(O)c1
InChIKey: DKYTYUJTRQWVBQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.36, ALogP 4.37, HBA 4, HBD 3, PSA 69.14, QED 0.51
Compound (SMILES): Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChIKey: GQFGHCRXPLROOF-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl
InChIKey: REMWFTWEKRPUEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.75, ALogP 2.53, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): Cc1cc(C)c2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: ZNPSDSMZKLWRLO-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 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC
InChIKey: VATMBSQRXUONHY-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 317.37, ALogP 2.06, HBA 7, HBD 0, PSA 77.14, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(SCCCCOc3ccccc3)nc2c1
InChIKey: YYNXQNXJTSUCCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.44, ALogP 4.82, HBA 3, HBD 1, PSA 37.91, QED 0.5
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1
InChIKey: RIBPITRBKUJJLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.34, ALogP 4.67, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: MQJNUABGJUASJP-PTNGSMBKSA-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 358.44, ALogP 2.94, HBA 4, HBD 1, PSA 75.6, QED 0.86
Compound (SMILES): CC(NC(=O)CCl)c1ccc(Cl)c(Cl)c1
InChIKey: IGSLPFRVZBFLCQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.56, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: KWWLKPHVTQJKOZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.38, ALogP 2.84, HBA 5, HBD 1, PSA 63.08, QED 0.66
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
InChIKey: DHXWVWPVLLJSRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 252.36, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: LVNPKAYSAVROFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.55, ALogP 4.81, HBA 6, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: OVDXYCPRJZMRRT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UMBUOEWOJSSRAS-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 344.44, ALogP 2.75, HBA 4, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1
InChIKey: JEAOCMOUPOMLIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.41, ALogP 4.01, HBA 4, HBD 2, PSA 81.42, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC
InChIKey: MTIQRRREXMNXBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: WBDHAEWVSWJVAF-WSDLNYQXSA-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 452.51, ALogP 2.86, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1
InChIKey: BZRQHMRJRYXLMX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 2.69, HBA 5, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): Cc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1
InChIKey: WDFAHVMZKZYCNK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: YYXXBSHGMSTXLV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.39, ALogP 3.23, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: UYQCQEAAPIETRL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.31, ALogP 3.3, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIKey: LGMCGWLSDVQJAE-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 368.5, ALogP 2.37, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1
InChIKey: XENISQQPURYPPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12
InChIKey: RUWYGVDBLMPHPH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.2, ALogP 3.57, HBA 4, HBD 2, PSA 75.9, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cn(C)c4ccccc34)SC2=S)cc1
InChIKey: RLHSDSBSQYFIPF-WQRHYEAKSA-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 407.52, ALogP 4.03, HBA 5, HBD 1, PSA 54.34, QED 0.53
Compound (SMILES): CN1CCC(N=C(S)Nc2cccc([N+](=O)[O-])c2)CC1
InChIKey: UUGLFJMOUQLIAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.38, ALogP 2.39, HBA 4, HBD 2, PSA 70.77, QED 0.3
Compound (SMILES): CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1
InChIKey: ZUWQXYDMMUZDNB-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 317.43, ALogP 2.37, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccccc1Cl
InChIKey: ILGDTSKVMUJXEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.86, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1
InChIKey: QFFVHKKISUAOTO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccco2)cc1
InChIKey: NNXJNBYACNXCRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: AHJMSRIGKBIGHN-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.35, ALogP 4.21, HBA 8, HBD 0, PSA 133.53, QED 0.13
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1
InChIKey: QHACGIFDGCBLQT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.37, ALogP 0.79, HBA 10, HBD 1, PSA 125.19, QED 0.79
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(S)=N1
InChIKey: BNHPNDNRTGMTCY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.44, ALogP 2.06, HBA 4, HBD 2, PSA 53.93, QED 0.82
Compound (SMILES): COC(=O)c1c(N=C(S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIKey: DNYRAKQGXMZYRK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.53, ALogP 4.91, HBA 4, HBD 1, PSA 41.9, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)c1
InChIKey: GCGNMSRSQXVMDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.39, ALogP 3.63, HBA 7, HBD 1, PSA 92.05, QED 0.66
Compound (SMILES): CN(C(=O)C1CCCO1)c1nnc(-c2ccccn2)s1
InChIKey: NMUUTGGNAOSULT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.35, ALogP 1.74, HBA 6, HBD 0, PSA 68.21, QED 0.86
Compound (SMILES): O=C1/C(=C\c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: JKCQEAOLCMVAGR-UXBLZVDNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.49, ALogP 2.14, HBA 6, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): COc1cccc(CNc2nc3nc(C)cc(C)n3n2)c1
InChIKey: NMZBBVKWIGGGKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 2.36, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1OC
InChIKey: KTERKDTXAKGNRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.52, ALogP 2.11, HBA 9, HBD 2, PSA 115.21, QED 0.61
Compound (SMILES): CC(C)CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQLGAQPKSADMMC-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 376.84, ALogP 2.93, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: ALNDHUQPXHHNON-JXMROGBWSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant assessed as [3H]acetamiprid binding by radioligand binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 254.68, ALogP 1.22, HBA 5, HBD 1, PSA 71.3, QED 0.5
Compound (SMILES): Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1
InChIKey: MRNVECAPDLCPDZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.86, ALogP 4.48, HBA 7, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C)c(=O)n2N)no1
InChIKey: SEOPMUTVAWRONM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.31, ALogP -0.31, HBA 9, HBD 2, PSA 128.93, QED 0.58
Compound (SMILES): CCOc1cc(C(=O)OCc2ccc(C(=O)OC)o2)cc(Br)c1OC
InChIKey: JZSWLBSJROVNKD-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 413.22, ALogP 3.59, HBA 7, HBD 0, PSA 84.2, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccccc1
InChIKey: FZNXJCHPWNIILI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.42, ALogP 2.19, HBA 7, HBD 2, PSA 102.05, QED 0.64
Compound (SMILES): CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(C)cc1
InChIKey: GXJMNJWOISNBMT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.41, ALogP 2.81, HBA 7, HBD 0, PSA 77.99, QED 0.68
Compound (SMILES): Cc1cc(SCCOc2ccccc2)nc(N)n1
InChIKey: OHGSDOXXCABCOI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.35, ALogP 2.54, HBA 5, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CCCn1c(O)c(C#N)c(C)c(CN2CCCCC2)c1=O
InChIKey: UCESKUFLAKHLNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.38, ALogP 2.13, HBA 5, HBD 1, PSA 69.26, QED 0.92
Compound (SMILES): O=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIKey: PMFWIANLJTWYNH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 216.2, ALogP 2.2, HBA 4, HBD 0, PSA 65.14, QED 0.45
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: STVJEGYUPGYYID-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.47, ALogP 3.54, HBA 4, HBD 1, PSA 75.44, QED 0.81
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: FSHNIMORLUWGFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.2, HBA 3, HBD 2, PSA 81.42, QED 0.77
Compound (SMILES): CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc23)CC1
InChIKey: DRIGLOHKSIRHTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 4.29, HBA 5, HBD 1, PSA 57.7, QED 0.66