lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: AZZRTBOQHDTVSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.22, ALogP 3.67, HBA 3, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: UYBUWSGVHONVIA-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 417.51, ALogP 4.74, HBA 5, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1
InChIKey: TUDSBAJYYNBGPR-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 438.49, ALogP 3.66, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(Cl)cc2)CC1
InChIKey: FSEKXQJZLXEYGA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.8, ALogP 2.5, HBA 2, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: LAEJUFUJAZTSIG-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 456.5, ALogP 3.52, HBA 6, HBD 1, PSA 97.07, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(O)cc2C(=O)O)c1
InChIKey: SVCYDIQFYLNSGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1cccnc1
InChIKey: ZYPOFINDIYVBKM-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  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 346.31, ALogP 3.75, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3c(C)cc(=O)oc3C)CC2)cc1
InChIKey: ZYBMXPMMYFDVKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.46, ALogP 1.82, HBA 6, HBD 1, PSA 75.02, QED 0.82
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1O
InChIKey: OJZYMTRGPKVJCI-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 406.42, ALogP 3.71, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: USQLTEKACFGBOW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.38, ALogP 3.11, HBA 4, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(Cl)cc1
InChIKey: NVANLPJIGKGRNG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.89, ALogP 2.76, HBA 10, HBD 2, PSA 123.25, QED 0.43
Compound (SMILES): O=C(COc1cccc2ccccc12)NNC(=O)c1cccs1
InChIKey: LHJSMTYZGBUFPY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ASJOYNQMBRENIS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.49, ALogP 2.84, HBA 7, HBD 1, PSA 114.63, QED 0.61
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIKey: DBDYZOLYNLUOAR-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 292.28, ALogP 2.66, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12
InChIKey: YCVKFKHBXFAGJB-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(O)CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIKey: QOXMFBOCSDHEKJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.27, ALogP 2.93, HBA 6, HBD 2, PSA 135.61, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc(O)cc3O)nc2c1
InChIKey: GOROKCHTQHLIIO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2ncc([N+](=O)[O-])cc12
InChIKey: QTAULQVSYKCSRN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.33, ALogP 3.04, HBA 6, HBD 2, PSA 111.15, QED 0.57
Compound (SMILES): CN(C)CCCNc1ncnc2scc(-c3ccccc3)c12.O=C(O)C(=O)O
InChIKey: ITRUMHDPVGAJAO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.44, ALogP 3.72, HBA 5, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1
InChIKey: ZXZYRZAWBXUYSH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.45, ALogP 4.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): CC1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1
InChIKey: GIPOUSJDPCXTSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.58, ALogP 3.8, HBA 6, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: BFNUERCTCSDHAA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 443.85, ALogP 3.97, HBA 6, HBD 1, PSA 97.19, QED 0.48
Compound (SMILES): O=c1c2ccccc2n(Cc2cccc(F)c2)c(=O)n1C1CCCC1
InChIKey: MJVFMNZPYHFWRQ-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 338.38, ALogP 3.47, HBA 4, HBD 0, PSA 44, QED 0.73
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccccc3)c2)n1
InChIKey: HZIHMEUDXCSJHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.42, ALogP 2.62, HBA 5, HBD 3, PSA 84.2, QED 0.29
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN(CC(O)COc1cccc2ccccc12)C(C)C
InChIKey: MMRZDJRHCVDJCD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 451.61, ALogP 4.85, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): Brc1cccc(OCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: PPPYJJPJHKDCEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.13, ALogP 2.72, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1
InChIKey: JYIYDBVXMBSUEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.32, ALogP 4.26, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1cccc2c1OCO2
InChIKey: YQBOYCDUPUQDOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.77, ALogP 4.21, HBA 6, HBD 1, PSA 80.31, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: XZDCSBQBJZBHKX-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 349.43, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(O)c2C#N)cc1
InChIKey: ZYTOQORBYHDIQT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.29, ALogP 3.59, HBA 5, HBD 1, PSA 79.28, QED 0.8
Compound (SMILES): CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C.Cl
InChIKey: QJXJQYOGALJXGH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.54, ALogP 3.65, HBA 6, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1
InChIKey: HYBPMVMFJHCPNE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.43, ALogP 3.01, HBA 8, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)c2cccnc12
InChIKey: VZQBLCHPSTWKPT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.48, ALogP 3.55, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1
InChIKey: ZOYJJYGADJHUAF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 3.24, HBA 6, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1
InChIKey: KBNXXRICJKUZDH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 404.85, ALogP 3.23, HBA 7, HBD 0, PSA 82.62, QED 0.6
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1
InChIKey: KOFFQBIUFZKYGX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.5, ALogP 5, HBA 7, HBD 1, PSA 95.71, QED 0.38
Compound (SMILES): Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1
InChIKey: ZGYDRBFACSBATB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.62, ALogP 3.25, HBA 6, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)Nc1nnc(SCc2ccccc2)s1
InChIKey: PPCLMRYXJWVGGW-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 497.63, ALogP 4.35, HBA 10, HBD 3, PSA 121.12, QED 0.18
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)o3)ccc21
InChIKey: LOGAIROUTJVJAU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 1.98, HBA 5, HBD 1, PSA 96.69, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1
InChIKey: LWGNHUNGTUTXOR-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 441.51, ALogP 2.95, HBA 9, HBD 2, PSA 107.37, QED 0.39
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccncc2)CC1
InChIKey: WGVODZNVIQJUSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.34, ALogP 2.96, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: YUIGKQHXBQFSDK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.45, ALogP 2.34, HBA 4, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1csc2ncc(C(=O)NCCc3ccccc3)c(=O)n12
InChIKey: XTSLVSIRZNMMGB-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 313.38, ALogP 2.04, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): Cc1nn(CCC#N)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2
InChIKey: WILYTSZUQRYOIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.42, ALogP 3.38, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1
InChIKey: SXWVMIJFJNVLDU-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 445.48, ALogP 4.29, HBA 8, HBD 2, PSA 103.44, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ATDDRQWQGULLGK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.71, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIKey: RMNPBYDOBFXBFH-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 247.18, ALogP 0.35, HBA 3, HBD 2, PSA 81.99, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl
InChIKey: MAKAUYWKQYUZPW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 57830 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.03, ALogP 4.63, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIKey: GFEKLBDHBMNXSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): Cc1ccc2cc(C)c(SCC#N)nc2c1
InChIKey: UTGBRARZDLGMRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.32, ALogP 3.47, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)NC2CCCCCCC2)cc1
InChIKey: MOVLKDPVDCCLGU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.41, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC
InChIKey: FSBDGZNSDPHVCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.51, ALogP 3.76, HBA 7, HBD 0, PSA 77.54, QED 0.48
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(C)cc4)cnc32)c1
InChIKey: UEMSSBRMGKUMRR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: SKJLCBSCUZZXQE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.9, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(NC(=O)c2ccco2)c1OC
InChIKey: BQRFACARUXERMB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.43, ALogP 2.76, HBA 7, HBD 2, PSA 116.1, QED 0.64
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIKey: JCRYEBGFSNVYCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 2.29, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
InChIKey: RWVFTISNAUCHBX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.52, ALogP 1.55, HBA 8, HBD 3, PSA 149.87, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC(C)C)cc2)cc1
InChIKey: CQYXGPZFTUPPGI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.51, ALogP 3.3, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
InChIKey: OILMKIYBXZGMQM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 121.46, QED 0.7
Compound (SMILES): CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCCc2ccccc2)C1=S
InChIKey: FCZAZSSBDOYWPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.49, ALogP 3.21, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCc1cc(O)nc(SCc2cc(C(=O)OC)c(C)o2)n1
InChIKey: WQMLMZZZCFOITN-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 322.39, ALogP 3.12, HBA 7, HBD 1, PSA 85.45, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1
InChIKey: NUQXONIUIXQXJM-UNXLUWIOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.28, ALogP 4.45, HBA 5, HBD 1, PSA 90.7, QED 0.31
Compound (SMILES): COc1cc(C(=O)OC2CSCC2NC(=O)c2ccccc2)cc(OC)c1OC
InChIKey: XDSKELAKFJLTMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.48, ALogP 2.78, HBA 7, HBD 1, PSA 83.09, QED 0.69
Compound (SMILES): O=C1CSC(c2ccncc2)N1Cc1ccco1
InChIKey: VKDSHINGPZODLR-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 260.32, ALogP 2.45, HBA 4, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: QEEOEQAGUAGEQG-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 336.35, ALogP 2.68, HBA 5, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.OCCN1CCN(C(S)=Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: YNDWXQGKKOJOJC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.38, ALogP 2.23, HBA 3, HBD 2, PSA 39.07, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KIKGLPDJZDAKFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.58, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1cccn2c(CN(C)CC3CCCCO3)c(C(=O)N3CCCCC3)nc12
InChIKey: WSYSHBTVIAJHNR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.52, ALogP 3.27, HBA 5, HBD 0, PSA 50.08, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1ccsc1
InChIKey: WTLVFDPWZHDSCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.27, ALogP 3, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(C)C1OC(c2cccc(NC(=O)c3cccs3)c2)OCC1(C)C
InChIKey: FVFSYBBDHHGEMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.49, ALogP 5.1, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)cc1C(c1c(N)nc(S)nc1O)c1c(N)nc(S)nc1O
InChIKey: VWEXMKMUCPAKHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.54, ALogP 2.09, HBA 12, HBD 6, PSA 161.88, QED 0.2
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCCC2)c1C
InChIKey: YEWKRWOYJCNILQ-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 366.53, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S
InChIKey: MVYAHKHKRGDCQD-LUAWRHEFSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 300.47, ALogP 3.36, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1OC
InChIKey: YKTSNDNMDWNUOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.35, ALogP 3.87, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cn3)nc2c1
InChIKey: QTYDPJJNZIIMOY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.87, ALogP 4.33, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O
InChIKey: DZSDRLYMQDCAPC-ZSOIEALJSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 344.42, ALogP 3.2, HBA 6, HBD 1, PSA 62.66, QED 0.68
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c1
InChIKey: CKKVUMKTIHXHCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.44, ALogP 3.56, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O
InChIKey: UFZGKGZGKBXPJC-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 3.56, HBA 6, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: FFRYNKFCXCUBBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.56, ALogP 3.39, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: BAMUIOBFYYNSKF-AMARQBPHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.99, ALogP 3.44, HBA 6, HBD 2, PSA 123.32, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(S)NC2CCCCC2)cc1
InChIKey: ZXRDXVAFRQBJQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.46, ALogP 2.89, HBA 2, HBD 2, PSA 58.53, QED 0.51
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1
InChIKey: RJGXVZMVFSGOBZ-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 476.51, ALogP -0.01, HBA 8, HBD 1, PSA 135.09, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)C(C)C)ncc1NC(=O)Cc1ccccc1
InChIKey: QWBLWMVHIOYAJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 3.17, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: BMJYMSNDORMRKK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.44, ALogP 2.43, HBA 6, HBD 1, PSA 102.01, QED 0.57
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KCPZCWVTJBSBGN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.34, ALogP 3.8, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: BNNUFBYKHRMADK-XMHGGMMESA-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 392.46, ALogP 3.11, HBA 5, HBD 2, PSA 81.75, QED 0.56
Compound (SMILES): Nn1c(S)nnc1Cc1ccc(F)cc1
InChIKey: JZYRRNALZBYGTM-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 224.26, ALogP 1.01, HBA 5, HBD 2, PSA 56.73, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIKey: ZJIPOGYQDTWVOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.08, HBA 6, HBD 2, PSA 85.5, QED 0.35
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=O)Nc1ccc(Cl)cc1
InChIKey: AVASVPPTKGGPIP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.78, ALogP 2.88, HBA 3, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): Cc1ccnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: RROXZUZHHQBATL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.32, ALogP 2.67, HBA 6, HBD 0, PSA 85.99, QED 0.28