lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4)CC3)cc21
InChIKey: KNFYHYZOQDUIEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.42, ALogP 1.75, HBA 7, HBD 0, PSA 93.62, QED 0.5
Compound (SMILES): c1ccc(-c2nc(-n3ccnc3)nc(-n3ccnc3)n2)cc1
InChIKey: UWWDQJRBOHTCEV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.3, ALogP 1.91, HBA 7, HBD 0, PSA 74.31, QED 0.58
Compound (SMILES): Cl.Clc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: QPLLUOWBRUFDDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C(C)C)cc1Cl
InChIKey: IJNBPYFLMYJQBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 492.04, ALogP 5.04, HBA 5, HBD 2, PSA 96.86, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)NC1CCCCC1
InChIKey: BZSIUMLEFGANJH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 258.32, ALogP 3.02, HBA 2, HBD 3, PSA 69.81, QED 0.77
Compound (SMILES): Cc1sc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br
InChIKey: VOJNSMMJLMDAFT-GHXNOFRVSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24127 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.22, ALogP 4.16, HBA 4, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): CCOC(=O)CSC(CC)C(=O)Nc1nnc(C(C)C)s1
InChIKey: TWWDEDZOSWVACB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.46, ALogP 2.67, HBA 7, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: KZIFYLLSLGKPRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 2.51, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: CNKNJPXFMXFWCZ-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 417.51, ALogP 4.26, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: TYHSPMPGRFODKV-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 312.38, ALogP 4.25, HBA 4, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cn1ncc2c(Nc3ccc4ccccc4c3)ncnc21
InChIKey: GZKDFVLASZBIFV-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 275.31, ALogP 3.26, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1cccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: SWUPZLQAIBDFML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.62, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: XNYZXGUPSDYLQR-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 449.26, ALogP 5.22, HBA 5, HBD 1, PSA 98.02, QED 0.34
Compound (SMILES): CC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ABRGGILZLICGJR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.21, ALogP 2.98, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: MTZMUQPKTSSFOT-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.43, ALogP 3.42, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1c(Cl)cccc1Cl
InChIKey: FNCCNTKNRHTKKU-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 359.18, ALogP 2.81, HBA 5, HBD 0, PSA 53.23, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2cc3c(cc2c1O)OCCO3
InChIKey: QXUHVQMUXGZHMU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 336.35, ALogP 2.64, HBA 5, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)ON=C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: OULDDLRBGNRHSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.45, ALogP 2.99, HBA 5, HBD 0, PSA 76.04, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3cccnc3Cl)s2)c1
InChIKey: NSPSNBNOJHUNRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.91, ALogP 4.37, HBA 7, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: ZKAFNBORROTXIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.5, ALogP 4.56, HBA 6, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2ccccc2c1
InChIKey: NANYXLFYMGXFIW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.3, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CSc1sc(-c2nnc(S)n2C)c2c1C=CCC2
InChIKey: HDQFCXZLXZGTJP-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 295.46, ALogP 3.51, HBA 6, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: OCMRFULKMXYDHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.23, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1
InChIKey: GAXKMKSYYAMYNY-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.46, ALogP 3.61, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): CC1CC(C)CN(C2CCN(Cc3cccnc3)CC2)C1.O=C(O)C(=O)O
InChIKey: MJNLEJFHIZROCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.45, ALogP 3.02, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3O)CC2)c2c(-c3ccccc3)csc2n1
InChIKey: YEAUJQNUMBMSKB-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 = 24832 nM (pChEMBL 4.610000133514404)
Descriptors: MW 402.52, ALogP 4.7, HBA 6, HBD 1, PSA 52.49, QED 0.54
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O
InChIKey: BLEQHEPFRDCZTK-SFQUDFHCSA-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 339.35, ALogP 2.84, HBA 6, HBD 0, PSA 82.56, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1N
InChIKey: YLUMVCNEFHTQHD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1Cl
InChIKey: ZCPIPFSGRHCCSO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49760 nM (pChEMBL 4.302999973297119)
Descriptors: MW 521.74, ALogP 5.89, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): Cc1cccc(-n2nnc3cnn(C)c3c2=O)c1
InChIKey: CEUGGYYCILZWNW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 241.25, ALogP 0.82, HBA 6, HBD 0, PSA 65.6, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: DMGLBAAFDFCXAE-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 413.5, ALogP 3.04, HBA 5, HBD 3, PSA 108.39, QED 0.58
Compound (SMILES): Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: SIDDBZBJXDCUBA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.22, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1cccc(-n2cc(CNCc3cn(C)nc3-c3ccccc3F)cn2)c1
InChIKey: TVRNVJYSHLROMH-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 391.45, ALogP 3.71, HBA 6, HBD 1, PSA 56.9, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1ccc(Br)o1
InChIKey: UDPRZVCDOIRPSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.19, ALogP 3.17, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): CSc1scc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: ZVUPMFXOKKTVQT-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 364.56, ALogP 4.73, HBA 6, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: VZKNXFDTNCFWBE-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 461.54, ALogP 5.55, HBA 6, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(F)c1
InChIKey: CEIBCSUDTMIZAD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1
InChIKey: QNZDZCNELRLTIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.32, ALogP 3.5, HBA 6, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYABCCQKOLQGOX-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 413.88, ALogP 3.35, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccnc1
InChIKey: UNVFOAJJZCQEQM-RVDMUPIBSA-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 307.35, ALogP 3.42, HBA 4, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2
InChIKey: SPPJTOLFXXDBPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.44, ALogP 2.35, HBA 8, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: QUDYTZKUPXZVCE-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 475.59, ALogP 4.05, HBA 6, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC1CCCCC1
InChIKey: LEZAXQIYUVTLNM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 359.38, ALogP 3.31, HBA 6, HBD 1, PSA 122.33, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21
InChIKey: XYZJCXRWEAEYSU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 1.51, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc43)c21
InChIKey: XMDMDYLHHDVQAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.32, ALogP 3.11, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIKey: OFXRMPOQLXEYAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.49, ALogP 3.05, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC(C)O1
InChIKey: HNMULCWIQZVHCA-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 423.52, ALogP 1.9, HBA 6, HBD 2, PSA 118.8, QED 0.76
Compound (SMILES): Cc1cc(-c2sccc2Br)nc(-n2cccc2)n1
InChIKey: VQIMBKUYHUCYOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.22, ALogP 4.07, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: UVTRXKJFSCMLHJ-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 252.25, ALogP 1.05, HBA 5, HBD 2, PSA 114.91, QED 0.48
Compound (SMILES): Br.Cc1c(-c2ccc(O)cc2)nc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: FVQUDKUFZXHIEF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.44, ALogP 5.14, HBA 5, HBD 1, PSA 63.31, QED 0.47
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12
InChIKey: WJLUQCLZFZFMJY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.13, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Sc1nc2ccccc2c2nc(-c3cccnc3)nn12
InChIKey: ZDKZWECXGIPGSL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.33, ALogP 2.63, HBA 6, HBD 1, PSA 55.97, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1
InChIKey: MXQALTYOKYPNLT-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.24, ALogP 3.48, HBA 5, HBD 0, PSA 48.01, QED 0.63
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(Oc2cccnc2)CC1
InChIKey: WFQCNFVRHZBMQZ-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 447.41, ALogP 4.35, HBA 6, HBD 0, PSA 77.69, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1
InChIKey: PTZRHJKDNQVHKV-RQZCQDPDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.94, ALogP 4.21, HBA 6, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: MNCJUXXRKHTSPH-WOJGMQOQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.41, ALogP 3.61, HBA 5, HBD 2, PSA 108.26, QED 0.49
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: JGTQEDOFWWHFAS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CC(C)c1ccc(NNC(=O)C2CCC2)cc1
InChIKey: QLZCGVNMWSCDIC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.33, ALogP 3.05, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccc(C)cc3)n2)cc1
InChIKey: TWIKSTWKLSKDSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.52, ALogP 4.95, HBA 5, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): CCCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: NANHNSVFVZOFPT-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 367.88, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: SFNJGRAGQCSTLI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.45, ALogP 4.1, HBA 6, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SMJWNXMDSOFBPI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): O=C(NC(Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: HBMOUXJJYPOSOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.35, ALogP 4.96, HBA 4, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): COc1ccc(C(S)=NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YBADJOHPHLOMIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.45, ALogP 3.11, HBA 4, HBD 1, PSA 55.73, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3ccc(OC)cc3)=NO2)cc1
InChIKey: BDJZDFVNWBMFJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.38, ALogP 2.51, HBA 5, HBD 1, PSA 69.15, QED 0.88
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccccn1
InChIKey: XQMWKJFRCKCREE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.24, ALogP 2.65, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnccn1
InChIKey: RMPGVXROEJRFMZ-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 283.21, ALogP 2.63, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1
InChIKey: MDOIIYGQVCFJMK-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 304.35, ALogP 3.16, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1
InChIKey: MKKFVEJDALWOPX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.76, ALogP 1.47, HBA 6, HBD 2, PSA 101.28, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)on3)c2=O)cc1OC
InChIKey: WODHTYOJXCNXJX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.42, ALogP 2.1, HBA 9, HBD 1, PSA 117.59, QED 0.49
Compound (SMILES): CC1=C(C#N)C(c2cn(-c3ccccc3)nc2-c2cccs2)C(C#N)=C(C)N1
InChIKey: KWILKENFFGHBGZ-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 383.48, ALogP 4.88, HBA 6, HBD 1, PSA 77.43, QED 0.7
Compound (SMILES): Cc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIKey: IDJAKSPDYNCANX-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.26, ALogP 3.15, HBA 6, HBD 0, PSA 104.1, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(-n2cnc3ccccc32)n1
InChIKey: LFVMHNASFKDHSM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.27, ALogP 4.09, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)C3CC3)c3nc4ccccc4nc23)cc1
InChIKey: JKXROJBYNHLCPM-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 421.48, ALogP 2.79, HBA 7, HBD 2, PSA 119.97, QED 0.52
Compound (SMILES): CCc1nc(N2CCCCC2C)c2oc3ccccc3c2n1.Cl
InChIKey: XJSAKDXHWZTZEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 4.32, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1
InChIKey: DZSMHZZYCBEGAC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.68, HBA 6, HBD 1, PSA 82.27, QED 0.93
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C
InChIKey: NXAVVJUNYNELPG-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 356.45, ALogP 3.53, HBA 7, HBD 1, PSA 77, QED 0.68
Compound (SMILES): CCCCCCCc1c(O)nc(SCCN(C)C)nc1O.Cl
InChIKey: BYCNWJPZSBSKJU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.47, ALogP 3.05, HBA 6, HBD 2, PSA 69.48, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: QQNILPRNDUTMRY-QPJJXVBHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.27, ALogP 3.55, HBA 5, HBD 1, PSA 114.96, QED 0.58
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2
InChIKey: SLJJDNVLRXXVSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.31, ALogP 3.18, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIKey: AYEYMGXVPYEVOU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.53, ALogP 3.7, HBA 6, HBD 1, PSA 113.61, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ncnc3sccc23)cc1
InChIKey: KHCCAFWAFKWTTB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 242.3, ALogP 3.79, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: SYPVSDULPPCGLN-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 422.32, ALogP 2.72, HBA 6, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl
InChIKey: FZUXLTALLYHROF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.25, ALogP 4.49, HBA 5, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: MNLWPRCSLKEXRT-YDHFHHHVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 4.01, HBA 2, HBD 0, PSA 24.19, QED 0.53
Compound (SMILES): C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1
InChIKey: XMTUKCOKLQMUHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 2.25, HBA 7, HBD 1, PSA 93.14, QED 0.4
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: HXVLXVBIEVNEAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.5, ALogP 2.98, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: FYVVOTOBEZRWRG-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 406.53, ALogP 2.58, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Nc1ccc[n+](Cc2ccccn2)c1.[Br-]
InChIKey: PBROOCXVDYKBJH-UHFFFAOYSA-M
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 186.24, ALogP 1, HBA 2, HBD 1, PSA 42.79, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O
InChIKey: RXUSSKXDZAVMFJ-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 289.29, ALogP 1.29, HBA 4, HBD 2, PSA 84.86, QED 0.82