lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2C(C)C(=O)NCCc1ccccc1
InChIKey: JYULZEIJGFSALH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.41, ALogP 2.98, HBA 5, HBD 1, PSA 68.92, QED 0.71
Compound (SMILES): Cc1c(S(=O)(=O)N2CCc3ccccc3C2)c(=O)n(C)c(=O)n1C
InChIKey: XVIUWCWHGAVGNA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.41, ALogP 0.14, HBA 6, HBD 0, PSA 81.38, QED 0.77
Compound (SMILES): Oc1ccc(-c2csc(-c3cccnc3)n2)c(O)c1
InChIKey: XTEVLIJRVYOWOQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21
InChIKey: NAFPTYUFWLVVOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.28, ALogP 4.69, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Nn1c(Cc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIKey: RVHAXAJNYWYLEC-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 285.73, ALogP 2.35, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccco2)C2CCCC2)ccc1-n1cnnn1
InChIKey: KNUQFSPQPIIPAL-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 403.46, ALogP 2.4, HBA 8, HBD 0, PSA 103.35, QED 0.6
Compound (SMILES): O=C(C1CCC(CNc2nc(S)nc3ccccc23)CC1)N1CCN(c2ccccn2)CC1
InChIKey: JKXLDHSBXMIWQR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.62, ALogP 3.88, HBA 7, HBD 2, PSA 74.25, QED 0.44
Compound (SMILES): CC1(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1(Cl)Cl
InChIKey: IAVBPKWBUSHGKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.18, ALogP 3.48, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)nc1C
InChIKey: VKSFRIONULLSQV-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 456.55, ALogP 3.67, HBA 10, HBD 1, PSA 111.89, QED 0.33
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccs1
InChIKey: NTXQTDPUOHLHOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3Cl)n2)c(OC)c1
InChIKey: XWNLYOCFWNAFLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: LFZMHEBWQCNSGH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.49, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccc(-c3n(-c4ccccn4)c4ccccc4[n+]3-c3ccccn3)cc2)cc1
InChIKey: LKNMQEPKFAUCGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.52, ALogP 6.03, HBA 3, HBD 0, PSA 34.59, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(C)cc1C
InChIKey: CAWLAZSXYCLFJJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.43, ALogP 4.17, HBA 5, HBD 2, PSA 89.8, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1Cl
InChIKey: JIEMQXUMNMXULI-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 444.88, ALogP 2.1, HBA 8, HBD 3, PSA 133.39, QED 0.48
Compound (SMILES): COc1cccc(C(c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1
InChIKey: QKFISFMTHJJUGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.36, ALogP 0.47, HBA 8, HBD 1, PSA 122.39, QED 0.62
Compound (SMILES): Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)NCCN3CCOCC3)cc2)Sc2ccccc21
InChIKey: GVTQFBVBRIWDMD-VFCFBJKWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.66, ALogP 4.74, HBA 5, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CCOC(=O)CSC(=S)NC(=O)c1ccc(OC)cc1
InChIKey: AMBPPLKSALWPDA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.4, ALogP 2.01, HBA 6, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[K+]
InChIKey: ORMNNUPLFAPCFD-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.42, ALogP 1.09, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCCCC1
InChIKey: ZKFARNQRVNQGBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.43, ALogP 3.14, HBA 5, HBD 1, PSA 59.22, QED 0.93
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: WVTBNVXPYAZZIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 284.31, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: SBEWGTQEYGDNQD-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 475.57, ALogP 2.27, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)C1O
InChIKey: VTJYJQFKNLLGNV-NTEUORMPSA-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 335.43, ALogP 2.12, HBA 5, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCc1c2c(nc3c(C(C)C)cccc13)-c1cccc(=O)n1C2
InChIKey: GEQSMEUEHLESOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: BIKZKMUULMDJBS-QNGOZBTKSA-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 467.55, ALogP 2.68, HBA 7, HBD 0, PSA 71.55, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(N3CCC(C)CC3)nc(O)c2C#N)cc1
InChIKey: MARUODJKUDGCJJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 2.97, HBA 6, HBD 1, PSA 82.27, QED 0.93
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: FUEWBIZFEPCTSE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 2.13, HBA 6, HBD 1, PSA 98.38, QED 0.73
Compound (SMILES): CCOC(=O)C(CC)Sc1nc(O)c2cnn(-c3ccccc3)c2n1
InChIKey: QLHVJJGDPNYBAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.95, HBA 8, HBD 1, PSA 90.13, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2noc(-c3ccccc3O)n2)cc1
InChIKey: AOSHYMUQWGQTPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.32, ALogP 3.18, HBA 5, HBD 1, PSA 62.39, QED 0.8
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: HLEPJQPGGVJAGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.6, ALogP 3.39, HBA 5, HBD 0, PSA 79.69, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21
InChIKey: LLCRZWCMLURDBX-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 394.38, ALogP 2.1, HBA 7, HBD 1, PSA 107.61, QED 0.64
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccco3)on2)c1
InChIKey: BVQVCJQPQKWVAA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 284.27, ALogP 3.2, HBA 5, HBD 2, PSA 88.5, QED 0.72
Compound (SMILES): CCOC(=O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1cccc(Cl)c1
InChIKey: HRWZSCUTQLQDGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.9, ALogP 5.05, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1ccc(CCNC(=O)NC(C)(C)C)cc1
InChIKey: LYLBWAJKHAOCLX-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 234.34, ALogP 2.64, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cc(C(C)(C)C)cc1C.Cl
InChIKey: WTZNPTJWIGCIQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.45, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2ncn1CCCn1ccnc1
InChIKey: NFHQOYCFXUNWHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.32, ALogP 2.67, HBA 6, HBD 1, PSA 68.76, QED 0.63
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCCc1cccc(Cl)c1
InChIKey: SPBDDZCGBICXSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 2.67, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: QRRITMUAAISHAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 1, PSA 80.91, QED 0.73
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O)Nc1ccc(F)c(F)c1
InChIKey: KQWYGPASHOCJNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.02, ALogP 5.51, HBA 6, HBD 1, PSA 92.26, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4ccccn4)cc32)cc1
InChIKey: YFUFLEWGNCOYRN-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 389.52, ALogP 4.43, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2n1Cc1ccccc1C#N)c1ccccc1
InChIKey: CDQLYRWDZHZOLQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.55, ALogP 5.1, HBA 5, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1
InChIKey: BUBJCYFEOKRJIW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 297.35, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1C[C@H]2CC[C@H]1C2
InChIKey: MWHJXOAVSCUJNE-QWRGUYRKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.32, ALogP 3.16, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(C)C)sc(C(=O)N(CC)CC)c1C.O=C(O)C(=O)O
InChIKey: VYLFXQOFDDADAH-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 369.49, ALogP 2.22, HBA 6, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Oc1cc(Cl)c(Cl)c(Cl)c1
InChIKey: GBNHEBQXJVDXSW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1
InChIKey: HEKXJKVSWLBHQG-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.48, ALogP -0.17, HBA 8, HBD 2, PSA 83.86, QED 0.56
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: DFOSWWAVLWHXHL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 560.68, ALogP 3.07, HBA 6, HBD 0, PSA 98.31, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIKey: IULSJUOQGXWQGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.83, ALogP 5.36, HBA 6, HBD 1, PSA 77.75, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: OSWNMRLFEDXYOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.45, ALogP 3.76, HBA 7, HBD 0, PSA 59.21, QED 0.55
Compound (SMILES): COc1cccc(NC(S)=NCc2cccs2)c1
InChIKey: DTRRZHTVQFSZCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.4, ALogP 3.65, HBA 3, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: SSILXPYPNCSULO-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.48, ALogP 4.06, HBA 1, HBD 0, PSA 6.25, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: OSYJXEWNKBBMFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.8, ALogP 2.64, HBA 5, HBD 2, PSA 101.34, QED 0.45
Compound (SMILES): COCCN=C(S)Nc1cc(OC)c(OC)cc1C#N
InChIKey: BEONDPZRVGHOIJ-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 295.36, ALogP 1.92, HBA 5, HBD 2, PSA 75.87, QED 0.36
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: QJNNMRVUMHYHGV-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 359.35, ALogP 4.94, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): CCc1ccc(-c2nc3cc4nc(O)c(C)nc4cc3n2CC2CCCCC2)cc1
InChIKey: WDOGCCJMZGOAIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.53, ALogP 5.8, HBA 5, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)n1
InChIKey: KWXSZJDIOJJFTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.63, ALogP 4.19, HBA 10, HBD 1, PSA 94.7, QED 0.34
Compound (SMILES): CCCOc1ccc(CNC(=O)Cn2ncc3ccccc32)cc1
InChIKey: FEHRNGWDNHRVAL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 3.14, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: RSYZHANGAAWRHR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.52, ALogP 3.99, HBA 5, HBD 2, PSA 100.88, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1
InChIKey: NIXADISHNXOHFY-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 396.45, ALogP 4.77, HBA 6, HBD 0, PSA 62.06, QED 0.43
Compound (SMILES): Nc1ccccc1-c1nnc(S)s1
InChIKey: GQGQUZHRDAYNOF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.3, ALogP 2.08, HBA 5, HBD 2, PSA 51.8, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2ccccc2F)nn1-c1ccccc1)c1ccccc1Br
InChIKey: VZVNLQRUYVLTBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.28, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CCOc1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1OCC
InChIKey: PJXPVQSKDGVNDW-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 403.49, ALogP 4.24, HBA 7, HBD 1, PSA 73.57, QED 0.45
Compound (SMILES): CCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: QADHHGQJXDVHRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.47, ALogP 3.67, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC12CCCCCC2
InChIKey: DACIUTKLQUZGRE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.34, ALogP 2.67, HBA 4, HBD 0, PSA 54.79, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C.[I-]
InChIKey: SEFRJIXLLKUQRM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.48, ALogP 3.63, HBA 2, HBD 1, PSA 53.29, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c1
InChIKey: QMTRUOXTVOCLRK-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 365.45, ALogP 4.55, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCOC(=O)c1c(SCC(=O)Nc2nc3ccccc3s2)nc(=O)[nH]c1C
InChIKey: NDYMCCWKHUFIHF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.47, ALogP 2.6, HBA 8, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2OC)C2C=CS(=O)(=O)C2)c(OC)c1
InChIKey: NRSLJLBOTSBTLC-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 403.46, ALogP 2.67, HBA 6, HBD 0, PSA 82.14, QED 0.74
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1)N1CCOCC1
InChIKey: WCDMIBVHWWZUED-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.73, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): CC1CN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC(C)O1
InChIKey: JQQNVMUHZLHHEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.46, ALogP 2.77, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc(F)cc2)c2ccc(O)cc12
InChIKey: BKVJCRGPXFXVBN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): Cn1c(/C=C/N2CCOCC2)c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O
InChIKey: DXBOJNVOVMQNHR-BQYQJAHWSA-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 434.29, ALogP 1.38, HBA 7, HBD 0, PSA 73.54, QED 0.68
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: SUDPACWWKQWPNP-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 447.94, ALogP 4.63, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): O=C(CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O)NCCc1ccccc1
InChIKey: KWVYOYSJEXYGGV-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 490.59, ALogP 3.15, HBA 7, HBD 2, PSA 106.23, QED 0.25
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3ccccn3n2)c1
InChIKey: ZVCPAFNVOQUXPB-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 309.33, ALogP 2.76, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2F)c1
InChIKey: CQRCQQKEKVGKDZ-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 365.41, ALogP 3.67, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: PBILQGUTFYHSOB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.28, ALogP 3.56, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: HOYASISTEFQYNS-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 585.71, ALogP 5.78, HBA 8, HBD 2, PSA 115.21, QED 0.2
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DQXYOFJHXPKYTK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.93, ALogP 2.75, HBA 4, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): Cc1ccc(NC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: ATPBJMLEALQKOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.35, ALogP 3.05, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1
InChIKey: HSOFMPNGAGDYGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 3.55, HBA 6, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): Cc1nn(C)c(N)c1[N+](=O)[O-]
InChIKey: BSUSGJKEVOQESO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.15, ALogP 0.22, HBA 5, HBD 1, PSA 86.98, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1
InChIKey: IEJQWWVZBSWJST-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.27, ALogP 4.21, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: WRQGPKKVAOMAOW-RCCKNPSSSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.51, ALogP 2.25, HBA 7, HBD 1, PSA 80.34, QED 0.39
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccc(Cl)c2)Cc2ccco2)c1
InChIKey: BYECILNPTKLMDL-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 355.82, ALogP 4.78, HBA 3, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CCOC(=O)c1c2c(n(C)c1COC)C(=O)C(=O)c1ccc(Br)cc1-2
InChIKey: WIXFQUANCTYFHQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3658 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.23, ALogP 3.16, HBA 6, HBD 0, PSA 74.6, QED 0.58
Compound (SMILES): COCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: FNQQTZUVNWYBMZ-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 452.44, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.63