lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2C)cc1
InChIKey: FYANNMRFPSTTNG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.57, ALogP 1.61, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(OC)cc1
InChIKey: HLRKFHIIGKCJEW-SFHVURJKSA-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 356.42, ALogP 2.32, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)C1c1ccccn1
InChIKey: VKHXEFPXGXHSIS-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 409.49, ALogP 3.01, HBA 6, HBD 1, PSA 82.97, QED 0.64
Compound (SMILES): CC1CCc2[nH]c3ccc(C(=O)NCCCOC(C)C)cc3c2C1
InChIKey: VLXLPROPYCNBAE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.46, ALogP 3.84, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c(C)c1
InChIKey: SRNYHRABBZTZKS-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 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIKey: AMJMHDMKCBSBLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.87, ALogP 3.08, HBA 4, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C3C=CC=NN32)cc1
InChIKey: YELLXRRBVLGLOM-SEBOWIOWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.42, ALogP 2.29, HBA 6, HBD 0, PSA 79.28, QED 0.58
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)sc2c1CCCC2
InChIKey: PMQUKRYGNMHNNB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.59, ALogP 6.3, HBA 7, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): CC1CCC2C(C1)c1sc(O)nc1SC2(C)C
InChIKey: OQJMAILQCVBBBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.43, ALogP 4.25, HBA 4, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1)NCc1ccco1
InChIKey: KXALKRVLGHPLMW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.57, ALogP 0.97, HBA 7, HBD 1, PSA 121.93, QED 0.61
Compound (SMILES): Cc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: UPISWJXXRWYHSQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.8, ALogP 3.97, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)Cc1cccc2ccccc12
InChIKey: KWUITRCMWYPRFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 3.76, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): COc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1Cl
InChIKey: WOLJHJOFYIPMCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.75, ALogP 1.84, HBA 5, HBD 2, PSA 111.63, QED 0.87
Compound (SMILES): O=C(O)C(=O)O.OCCNCCCOc1ccc(Cl)cc1Br
InChIKey: PJZDWLGWURYKOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.6, ALogP 2.45, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(c1ccccn1)c1ccccn1
InChIKey: UZQVVYCHUQRQEK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.75, ALogP 4.02, HBA 5, HBD 0, PSA 89.23, QED 0.52
Compound (SMILES): CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCOCCO)CO1
InChIKey: CWCJQTKBRMAFOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.48, ALogP 3.14, HBA 6, HBD 1, PSA 56.51, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: BHOUVFGUROKCDN-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 439.9, ALogP 2.65, HBA 5, HBD 1, PSA 80.64, QED 0.47
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccccn2)c1
InChIKey: PQYWQBHBAVCIGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.34, ALogP 3.42, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: AVEPIRUGHKMVQU-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 355.46, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: PLISDQXOMUITEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.35, ALogP 1.75, HBA 3, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1
InChIKey: RKSBSTHWXUXRAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.46, ALogP 1.84, HBA 6, HBD 1, PSA 48.83, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cnn(C)c3C)n2)cc1OC
InChIKey: HFYQYAYEPLAOHZ-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 481.5, ALogP 3.63, HBA 8, HBD 1, PSA 91.16, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nnc2ccccc21
InChIKey: TWOMASWBGWYCSC-ACCUITESSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 4.38, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)no1)NCCc1ccccc1
InChIKey: KCAAKNDWTOASQH-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 321.38, ALogP 3.03, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccccc1
InChIKey: XDSZVGHWUCSZAH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.42, ALogP 2.92, HBA 7, HBD 1, PSA 85.07, QED 0.55
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1F
InChIKey: PMRQPXLDIKXQSG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.4, ALogP 1.85, HBA 6, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): O=C1C(Oc2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1CC1CCCO1
InChIKey: VGOXVPURXGSVDR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.58, HBA 5, HBD 0, PSA 57.23, QED 0.72
Compound (SMILES): Cc1ccccc1OC1CCN(C(=O)c2cc(COc3ccccc3)on2)CC1
InChIKey: KPBAATXAIMZDBZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.45, ALogP 4.25, HBA 5, HBD 0, PSA 64.8, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIKey: FJVHMKAFGUGLLO-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 338.39, ALogP 3.36, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1
InChIKey: NGWOVHJMMIUGSJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 334.43, ALogP 2.55, HBA 7, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIKey: QFPKSEDENWXYMR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.01, ALogP 5, HBA 5, HBD 0, PSA 52.82, QED 0.5
Compound (SMILES): COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIKey: LHAJLOFSQCXZLO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.24, ALogP 2.1, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)c1
InChIKey: DGUWYTDXVUFTEG-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 487.56, ALogP 2.54, HBA 9, HBD 2, PSA 126.66, QED 0.35
Compound (SMILES): Cc1cnccc1CNC(=O)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: GRAKLGQKVOKUPS-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 371.87, ALogP 3.1, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): NC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1
InChIKey: PPPXTBHNAOAOJC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 0.99, HBA 7, HBD 1, PSA 99.58, QED 0.56
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YEQFLNAOYNQFAJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 498.56, ALogP 2.93, HBA 8, HBD 1, PSA 110.01, QED 0.39
Compound (SMILES): Cn1ccnc1SC(C(=O)O)c1ccccc1
InChIKey: OCAVFHDYHRSBOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.31, ALogP 2.34, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): Cn1cccc1CC(=O)NNC(=O)Nc1ccc(F)cc1
InChIKey: ANEFHNNKJZVLGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.3, ALogP 1.56, HBA 3, HBD 3, PSA 75.16, QED 0.75
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1
InChIKey: JMASXCFWPHVNAL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.73, ALogP 3.55, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: RPKJAMKSHLOJDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 2.35, HBA 5, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc(Cl)s2)nc2ccccc21
InChIKey: PNXFYJKDSCKNMJ-ZROIWOOFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.79, ALogP 4.24, HBA 5, HBD 1, PSA 61.84, QED 0.57
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1)Cc1ccccc1F)NCc1ccccc1
InChIKey: RTKQOSNSJDXHTN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 4.43, HBA 2, HBD 2, PSA 44.7, QED 0.32
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCOCC1
InChIKey: OTGGICFGHMXNNN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.45, ALogP 1.8, HBA 8, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: HNIAYSDXQVBBDK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.39, ALogP 1.41, HBA 7, HBD 1, PSA 105.4, QED 0.8
Compound (SMILES): COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: IFJPEFFSNHKHJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.47, ALogP 3.07, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): CCNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: UYDZAQUMTHQJCC-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 232.24, ALogP 1.4, HBA 4, HBD 3, PSA 82.45, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCCCCC1
InChIKey: ADWPRLOIYFKEMP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.33, ALogP 3.36, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1
InChIKey: JDSNHAKLXJLVQN-IUXPMGMMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.23, ALogP 4.47, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1cccc(Cl)c1
InChIKey: ZCAADTDOUALSTJ-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 423.9, ALogP 5.82, HBA 4, HBD 1, PSA 54.88, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1Cl
InChIKey: FWMCNYGFIBNVAA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.86, ALogP 3.41, HBA 3, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)cc(OC)c1OC
InChIKey: RIFATXXPAISIHU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.41, ALogP 2.53, HBA 6, HBD 0, PSA 74.3, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: SVMIOCTWTAIYBM-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 327.34, ALogP 1.4, HBA 4, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)/C=C\c2ccc3c(c2)OCO3)cc1
InChIKey: OKMSBOCQWSNGAC-SDQBBNPISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.5, ALogP 4.3, HBA 6, HBD 1, PSA 86.33, QED 0.54
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)NCc2ccco2)cc1C
InChIKey: NDGWYGAGHOKTCG-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 318.4, ALogP 3.01, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1
InChIKey: PJNRYSAVQHQPGZ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.54, ALogP 3.87, HBA 7, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CCOc1ccc(N)cc1OC.Cl
InChIKey: JINUQAYGBKBCCN-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 167.21, ALogP 1.68, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): CCOC(=O)CSc1[nH]c(C)nc1[N+](=O)[O-]
InChIKey: JAKRSOSIUMRBPL-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 245.26, ALogP 1.28, HBA 6, HBD 1, PSA 98.12, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)ncn3C(C)(C)C)cc(OC)c1OC
InChIKey: JEGCNOKVNIAQFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 383.45, ALogP 4.07, HBA 6, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): Cc1ccccc1CNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: UNVCGKAJAZNNTP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.32, ALogP 3.01, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)NC(=O)CO4)c2)cc1
InChIKey: JOFXRISGWOGNFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.46, ALogP 5.42, HBA 4, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: ZZZPZDFBUDZIOU-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 367.45, ALogP 3.91, HBA 6, HBD 0, PSA 64.85, QED 0.55
Compound (SMILES): C[N+]1(C2CCC3CCCC2C3O)CCCCC1.[I-]
InChIKey: NYHLCDDTEPDWGB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.39, ALogP 2.56, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccc[nH]c-2n1
InChIKey: NKHLHMCPZUWWRC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.38, ALogP 2.43, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): CCOc1c2ccoc2nc2c(OC)c(OC)ccc12
InChIKey: QSGZRSBPMIEJQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.29, ALogP 3.4, HBA 5, HBD 0, PSA 53.72, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: YCVSLBNKFLRQMY-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 484.54, ALogP 1.83, HBA 5, HBD 2, PSA 95.74, QED 0.6
Compound (SMILES): COCCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: RCKPYLMXQJBGEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.44, ALogP 1.99, HBA 7, HBD 3, PSA 122.45, QED 0.28
Compound (SMILES): CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIKey: IGPUJHRBDQDWSZ-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 264.69, ALogP 0.71, HBA 6, HBD 0, PSA 86.22, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)NC(=O)c1ccccc1
InChIKey: OEMYMBNRQYNHOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.55, ALogP 5.03, HBA 5, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN(Cc1ccccc1O)C1CCCCC1
InChIKey: OEVWPQYNFDZFOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.53, ALogP 4.58, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIKey: UXXMZHQXFIACTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 4.44, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: LPAZAOYYMGNVNG-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.66, ALogP 5.81, HBA 2, HBD 3, PSA 53.16, QED 0.21
Compound (SMILES): Cc1ccc(C(C)C)c(OCC#CCN2CCCC2)c1.O=C(O)C(=O)O
InChIKey: KLHCTLLAKRGLJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.4, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(O)c(Cc3ccccc3)c(C)nc12
InChIKey: WVUUSQPISVJKEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.43, ALogP 4.32, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1C
InChIKey: YTSXONLDNIZQBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 1.28, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1.[Br-]
InChIKey: BUWIZNBRWQRGRZ-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 270.35, ALogP 0.88, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: IRRUQAQGNXNYFZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.8, ALogP 3.03, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): CC1(C)CC(N2CCCCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: ZFTCJPGSDINUDC-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.46, ALogP 3.81, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIKey: XEMCKQQTJCPSAQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.28, ALogP 4.04, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)CCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIKey: LGDSYPRYABNHCB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.46, ALogP 2.25, HBA 8, HBD 1, PSA 100.74, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)NC(=O)NC1C
InChIKey: XITISLVDUZYLLG-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 1.79, HBA 8, HBD 2, PSA 121.42, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)CC2SC(NN=C3CCCCCC3)=NC2=O)cc1
InChIKey: STBSYYFRWCXJGE-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 386.52, ALogP 3.88, HBA 5, HBD 2, PSA 82.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1
InChIKey: HTLHALYMZUFPGM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.2, ALogP 4.71, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1
InChIKey: FMCWZTNHGGJFFJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.4, ALogP 2.7, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): Cc1cc(NCc2ccco2)n2c(nc3ccccc32)c1C#N
InChIKey: UZZDOZFJXVHURU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 3.87, HBA 5, HBD 1, PSA 66.26, QED 0.62
Compound (SMILES): CN1CCC(N(C)c2ncnc3ccc(Br)cc23)CC1.Cl
InChIKey: VPSVFRNIVIPLPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.25, ALogP 2.92, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: SLIYVXMFXRZQIG-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 354.47, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCN(C2CCCCC2)C2CCCC2)c1
InChIKey: QFMLSARVKDKZLE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.61, ALogP 5.58, HBA 2, HBD 2, PSA 27.63, QED 0.39
Compound (SMILES): COc1cccc(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: URUPFYQLIXKNKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: HITLLWUXFLNTQH-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.42, ALogP -0.94, HBA 10, HBD 2, PSA 138.48, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccccc3C)C2)cc1
InChIKey: RSFQORPWIGOKSG-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 388.53, ALogP 3.19, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IKGZIVSUQPYMCS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.55, ALogP 4.68, HBA 8, HBD 1, PSA 103.01, QED 0.22
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccc(C(=O)O)cc1
InChIKey: FEWDUKSJGRPQCZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.3, ALogP 0.55, HBA 11, HBD 1, PSA 154.75, QED 0.51
Compound (SMILES): CCCCN=C(S)Nc1ccc(SC(F)F)cc1
InChIKey: XVWDFJXCKUFDON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.4, ALogP 4.5, HBA 2, HBD 2, PSA 24.39, QED 0.26