lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(C)n3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: LIISURJRXKPPMV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.52, ALogP 4.53, HBA 5, HBD 1, PSA 80.76, QED 0.6
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCc1cccc2c1OCO2
InChIKey: QRBYYURFQYHFJZ-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 337.31, ALogP 3.69, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): Cc1cnccc1CN(C)Cc1nc(Cc2ccccc2Cl)no1
InChIKey: ZVTIQCPCFQIKLD-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 342.83, ALogP 3.65, HBA 5, HBD 0, PSA 55.05, QED 0.68
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1
InChIKey: XLBXIDLIMMBPEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.15, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CN(C1=C(NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: MQJYHVVZGORUOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.86, ALogP 4.5, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1Cl
InChIKey: QBQLXOZNXASOJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.84, ALogP 4.1, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: KIRFVKQRNBNPPF-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 431.95, ALogP 4.23, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: QYGLWSRZYBNNOY-LPELNMMRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.48, ALogP 4.33, HBA 4, HBD 1, PSA 53.01, QED 0.63
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: VMKMIRAOVCYSEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.7, ALogP 3.8, HBA 9, HBD 2, PSA 114.69, QED 0.47
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCOCC1)c1ccco1
InChIKey: FYKMUPYRJOUFBP-QBFSEMIESA-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 316.31, ALogP 1.5, HBA 5, HBD 1, PSA 84.92, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCNCC2)cc1
InChIKey: RANBEJKFNYZGNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 2.33, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: WUAJKXABQXKCJY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12332.05 nM (pChEMBL 4.908999919891357)
Descriptors: MW 444, ALogP 2.36, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: CPKSYNREEUJGSK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.84, ALogP 2.91, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIKey: NZSYHEPXSXAHFI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.4, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): CN1C(=O)COc2ccc(C(=O)c3oc4ccccc4c3-c3cnc4c(c3)COc3ccccc3-4)cc21
InChIKey: VXRZBQITVVTSGH-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 488.5, ALogP 5.64, HBA 6, HBD 0, PSA 81.87, QED 0.31
Compound (SMILES): CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C.[Na+]
InChIKey: CTADJXGYSIFIAD-AAHXXMDQSA-M
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 465.63, ALogP 6.21, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: CYPCYTMMVVREHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.54, ALogP 2.37, HBA 9, HBD 1, PSA 116.07, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: UCULZAJVEZGTGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.45, ALogP 2.2, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cccnc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: MOXVKSQQUOKTPC-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 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)ccc2OC)nc1N
InChIKey: ZEUJWJJJGQIZDZ-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 392.44, ALogP 1.98, HBA 9, HBD 2, PSA 125.66, QED 0.39
Compound (SMILES): CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: DYKMQEJMHDKNTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.36, ALogP 0.79, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: POLMOUAHIGTEEN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 16187 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: RIDVBMAODWNFQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(N)=O
InChIKey: ILYAOAUUXVJZJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.51, ALogP 3.57, HBA 6, HBD 1, PSA 83.03, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N2CCCCC2)cc1
InChIKey: HSEBOEVHMWZIFI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 3.84, HBA 6, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1cccs1
InChIKey: KECUFURCSTZLKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.94, ALogP 5.19, HBA 6, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl
InChIKey: SANJLFRAEZHORU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.42, ALogP 5.17, HBA 5, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KTMOMJBQFPMXCU-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 378.39, ALogP 3.61, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN1COc2ccc3ccccc3c2C1
InChIKey: MYKQUUUIXIFUMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.25, ALogP 2.62, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIKey: XFODOFXJYKIBKE-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 364.31, ALogP 5.19, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C
InChIKey: PUVPZTZWVMCGQO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): Cc1cc(Br)cnc1N=C(S)Nc1ccc(F)cc1F
InChIKey: IOFZOIJTWGFFDU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.21, ALogP 4.46, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O
InChIKey: WWLJELVLPFLQSG-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1
InChIKey: WFMUUBWSHBHTTG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.52, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: MFCBDUBPBZVGIX-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.27, ALogP 1.06, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)c1ccc2cc[nH]c2c1
InChIKey: QXUCVVTWDUIWIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.41, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1
InChIKey: MPEMICUTQLMOAA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): SC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1
InChIKey: GUOBUCYMINOGNV-GOSISDBHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.51, ALogP 5.08, HBA 2, HBD 1, PSA 15.6, QED 0.57
Compound (SMILES): FCCCOc1ccc(-c2ccnc(-c3ccccc3)n2)cc1
InChIKey: RECBAHXGAXTDJB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52260 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.36, ALogP 4.55, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): COCCNC(=O)c1cnn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIKey: FFMKQARWBWTWPT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 419.48, ALogP 1.93, HBA 8, HBD 2, PSA 118.29, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-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 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCc4ccccc43)c2)CC1
InChIKey: YTAGCHZQKQPFKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.54, ALogP 2.43, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CCc1ccc(NC(S)=Nn2cnnc2)cc1
InChIKey: UKMQCOKBPIBVDN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.33, ALogP 2, HBA 4, HBD 2, PSA 55.1, QED 0.5
Compound (SMILES): N#CCCN(C(=O)CCl)c1cccc(Cl)c1
InChIKey: QOVLCWIMQANPGW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.12, ALogP 2.83, HBA 2, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21
InChIKey: JJPWCZTVMILYRL-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 474.56, ALogP 2.79, HBA 8, HBD 2, PSA 133.38, QED 0.38
Compound (SMILES): C[N+](C)(C)CCCNC(=O)c1ccc(C=NO)nc1.[I-]
InChIKey: KMWGVXSCAWZVTK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 265.34, ALogP 0.72, HBA 4, HBD 2, PSA 74.58, QED 0.26
Compound (SMILES): O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1
InChIKey: OXLNDIRADABASR-RMKNXTFCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 418.54, ALogP 2.85, HBA 4, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): COc1ccc(OCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: CWCYUZYLPIMLPL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.52, ALogP 2.43, HBA 7, HBD 1, PSA 111.24, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIKey: IEWIIDUOXMKUBM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.52, ALogP 1.55, HBA 9, HBD 1, PSA 103.63, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cc(F)ccc1F
InChIKey: ZMGUBMPJKBUOPT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.38, ALogP 4.08, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CC(C)C(C)C
InChIKey: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 86.18, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cccc1c32
InChIKey: OEAFLJIYCQNYCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 3.83, HBA 5, HBD 1, PSA 96.42, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIKey: QUVGBTMAKZONEL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.56, ALogP 4.3, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): O=C(N/C(=C/c1cccc(Br)c1)c1nc(S)n[nH]1)c1ccccc1
InChIKey: OZKRGJQUQCJBGZ-GXDHUFHOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.29, ALogP 3.78, HBA 4, HBD 3, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCc3cc(Br)ccc3OC)n2)cc1
InChIKey: YGHXAGFXJCZZBZ-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 446.3, ALogP 3.77, HBA 6, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccco1
InChIKey: UZQYHADQFDWRFR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.4, ALogP 2.24, HBA 8, HBD 0, PSA 78.74, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: MVXZWUIEUSJAIH-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 507.61, ALogP 3.51, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1ccc(OCc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1
InChIKey: HWLJMRCAZAIXDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.91, ALogP 4.6, HBA 5, HBD 2, PSA 93.31, QED 0.43
Compound (SMILES): COc1ccc(C(C#N)N2CCCCC2)cc1OC
InChIKey: FQELSXKYURXBIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.34, ALogP 2.75, HBA 4, HBD 0, PSA 45.49, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(F)cc3)C2)cc1
InChIKey: AVNCKBXNAQVSCG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.46, ALogP 3.78, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)sc2nc(-c3ccccc3)cn12
InChIKey: RHLNKJZZVGQSDP-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 337.4, ALogP 3.89, HBA 5, HBD 1, PSA 59.54, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
InChIKey: PZNPYBYVYRREJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.42, ALogP 1.5, HBA 7, HBD 0, PSA 89.9, QED 0.76
Compound (SMILES): CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: KTHRYUDJDPXKKD-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 451.96, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C
InChIKey: XHEGZUCNHFQTIR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 1.02, HBA 4, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): Cc1cccc(Cn2c(SCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: OAZBNOSIJXGXLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 0.87, HBA 8, HBD 1, PSA 82.05, QED 0.68
Compound (SMILES): c1ccc2sc(N3CCOCC3)nc2c1
InChIKey: VVUVJGRVEYHIHC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.3, ALogP 2.13, HBA 4, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1
InChIKey: NTCAQXWBPMZBPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.7, ALogP 0.81, HBA 8, HBD 0, PSA 86.97, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: LRBNZMYAKDJZEM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.57, ALogP 3.59, HBA 7, HBD 1, PSA 110.6, QED 0.37
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1C#N
InChIKey: IAIXMAGERSFZMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.37, ALogP 4.83, HBA 5, HBD 0, PSA 82.59, QED 0.53
Compound (SMILES): CC(Sc1ccc2ccccc2n1)C(=O)O
InChIKey: JLYPYACZXPBHLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1
InChIKey: FKILJXQZRAERKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.21, ALogP 4.55, HBA 5, HBD 1, PSA 60.05, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(F)cc2)nc1C
InChIKey: VQFQYNMOQQRZTP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.35, ALogP 3.41, HBA 5, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c1
InChIKey: CYTHAUMIGOARRX-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 293.37, ALogP 4.11, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: YEHQKHOLHKUBLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 518.62, ALogP 5.5, HBA 9, HBD 1, PSA 106.36, QED 0.29
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIKey: YKIYJOQENHQQLE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 1562.5 nM (pChEMBL 5.806000232696533)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccccn4)nn23)c1
InChIKey: FCOMZICKKZCWHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)C3CC3)cc2)cs1
InChIKey: ZENDCDLUQVTGEL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.35, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)oc(=O)c1NC(=O)c1ccccc1
InChIKey: RVYQUGUMJNTYEP-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 339.78, ALogP 4.52, HBA 3, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2
InChIKey: LXDNCMFCWLSUAO-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 5.91, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1
InChIKey: HRCVQBCIZRAPLS-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 350.45, ALogP 2.23, HBA 7, HBD 3, PSA 108.9, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2)c1N
InChIKey: IKDNOGUPVIZGKI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.44, ALogP 2.62, HBA 6, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DRMNLUNMWNYMQU-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 = 30690.14 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.3, ALogP 1.87, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: KBMPZZVPNBAXNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 4.09, HBA 5, HBD 0, PSA 72.64, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: ZWZJQNSDEXBTRV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CCCCC(CC)CN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: DIGSBNOZLNNDAQ-PTNGSMBKSA-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 = 2835 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.51, ALogP 4.5, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccccc2NC(=O)C[S+]([O-])CC(=O)Nc2ccc(C)c(Cl)c2)o1
InChIKey: RWOUTLIUMLUQHO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.94, ALogP 4.54, HBA 4, HBD 2, PSA 94.4, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)c2nocc2C(=O)c2cccs2)cc1
InChIKey: QWSPUABOZDJGKO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.34, ALogP 3.51, HBA 5, HBD 0, PSA 60.17, QED 0.69