lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccncc1
InChIKey: IMDFMGRIWMCSJC-KGENOOAVSA-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 303.37, ALogP 3.32, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CCC2
InChIKey: KIHKDXASBNNIJX-VXLYETTFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.42, ALogP 4.18, HBA 5, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/C(C)=C/c1ccccc1
InChIKey: WSLXQYSLUCBUPJ-VFOYLBQGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.35, ALogP 1.7, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1
InChIKey: VOZBHFRGLKDGJB-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.29, ALogP 3.52, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): C/C(CC1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1
InChIKey: SQMFKXYGJMHGHJ-NDENLUEZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.45, ALogP 4.33, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NNC2=CC(=O)CC(C)(C)C2)cc1
InChIKey: KZIXAWSSNZVJGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 2.2, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c(OC)c1
InChIKey: KDUUAWJFGCNFLW-LCUIJRPUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1cccs1
InChIKey: SPNGYMSSPIJTJG-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.33, ALogP 1.11, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC(C)n1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: GIEHQQCIUHIOJW-CIAFOILYSA-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 302.38, ALogP 4.85, HBA 3, HBD 1, PSA 45.97, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIKey: FONKIKQGNFQDED-WGOQTCKBSA-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 446.46, ALogP 3.94, HBA 6, HBD 2, PSA 122.93, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2cccnc2)c1
InChIKey: OOLVQZDWEHQBPK-CAOOACKPSA-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 360.79, ALogP 3.07, HBA 8, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): O=C(CO/N=C/c1ccccc1O)N1CCc2ccccc21
InChIKey: VSXYNKXTTLSAKV-WOJGMQOQSA-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 296.33, ALogP 2.33, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIKey: ONSQWVQRMLQOHP-CVKSISIWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.5, ALogP 3.71, HBA 5, HBD 1, PSA 91.73, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)c2O)cc1C
InChIKey: FAQJTRUUKPGTMN-SRZZPIQSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.4, ALogP 3.18, HBA 7, HBD 2, PSA 122.65, QED 0.39
Compound (SMILES): O=C1OCC/C1=C\OCCCO/C=C1\CCOC1=O
InChIKey: ACMOQOXIPPKBFU-GFULKKFKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.26, ALogP 1.07, HBA 6, HBD 0, PSA 71.06, QED 0.31
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccc(C)cc1
InChIKey: BSNVJMUTDISRNP-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 2.83, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SZYIYYCKGQJATC-WSDLNYQXSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5464 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.83, ALogP 3.37, HBA 6, HBD 2, PSA 101.91, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccccc2C)c(O)c1
InChIKey: YWIYAJSNXJFNJU-CPNJWEJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 4.3, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): CCN(CC)C(=O)C[n+]1cccc(/C=N/O)c1
InChIKey: NTWPNLXXOSNSFA-MDWZMJQESA-O
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 236.29, ALogP 0.65, HBA 3, HBD 1, PSA 56.78, QED 0.35
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c(OC)c1.O=S(=O)(O)O
InChIKey: FZERSFFWCUAHAT-NWBUNABESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1F
InChIKey: SBLTZAHZDSJONZ-QGMBQPNBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: KRLNRHAKFNWKGO-DJKKODMXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.36, ALogP 3.2, HBA 9, HBD 1, PSA 137.72, QED 0.35
Compound (SMILES): Nc1nnnn1/N=C/c1cccc(OCc2ccccc2Cl)c1
InChIKey: MZIQYGXEYOZXSW-GIJQJNRQSA-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 328.76, ALogP 2.37, HBA 7, HBD 1, PSA 91.21, QED 0.73
Compound (SMILES): O/N=C1/CC/C(=N\O)c2nn(-c3ccccc3)nc21
InChIKey: ISMAEHNPPOOFBE-CKOAPEAFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.25, ALogP 1.42, HBA 7, HBD 2, PSA 95.89, QED 0.6
Compound (SMILES): N#CCCN(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: ZSIUQPIRFZWMAD-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.35, ALogP 2.89, HBA 6, HBD 0, PSA 108.83, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1
InChIKey: DLIQSFQAGVELCA-XNLOHMTNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 527.65, ALogP 4.27, HBA 7, HBD 1, PSA 97.26, QED 0.29
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2ccc(Br)cc2)c1Cl
InChIKey: LUMDVPAHTLJBOU-FRKPEAEDSA-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 355.62, ALogP 2.91, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): COc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O
InChIKey: OSZUUEALDYTAHJ-OQKWZONESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.47, ALogP 3.25, HBA 5, HBD 1, PSA 48.3, QED 0.84
Compound (SMILES): C/C(=N/OC(=O)C1CC1)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: SYQJJQKLTVXVLC-MFOYZWKCSA-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 304.73, ALogP 3.67, HBA 5, HBD 0, PSA 64.69, QED 0.49
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1ccco1
InChIKey: TVBMOENGKVHBAI-LICLKQGHSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 355.38, ALogP 2.08, HBA 7, HBD 2, PSA 109.48, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1
InChIKey: MRMJYYSCIZWIOJ-CXUHLZMHSA-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 244.29, ALogP 2.99, HBA 4, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cccc(O)c1O
InChIKey: WMKHPQWIARYVKU-RIYZIHGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)ccc1O
InChIKey: PLMGULBGEORUQB-HYARGMPZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.39, ALogP 3.96, HBA 5, HBD 2, PSA 80.15, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2Cl)cn1
InChIKey: SJXOQHTVKIJKIK-NHDPSOOVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.81, ALogP 3.3, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\c2ccc(F)cc2)n2c(C)nc3ccccc32)cc1
InChIKey: WGVJRSDANQSQQC-YYDJUVGSSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 4.48, HBA 4, HBD 0, PSA 64.32, QED 0.37
Compound (SMILES): C(=N/c1ccc(N2CCOCC2)cc1)\c1c[nH]c2ccccc12
InChIKey: RHMMVEHPZPYYGM-DEDYPNTBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 3.76, HBA 3, HBD 1, PSA 40.62, QED 0.75
Compound (SMILES): CCCCc1[nH]nc2c1/C(=N/O)CC(C)(C)C2
InChIKey: OMPGTQXPIWPXDQ-LFIBNONCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 2.9, HBA 3, HBD 2, PSA 61.27, QED 0.62
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)cnn2C)CC1
InChIKey: RXZAFDNTQVGKFZ-UKTHLTGXSA-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 232.29, ALogP 0.2, HBA 5, HBD 0, PSA 60.45, QED 0.54
Compound (SMILES): Cc1sccc1/C=N/NC(=O)c1cccc2ccccc12
InChIKey: KYBWIUAWBBQIDK-WOJGMQOQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 21143.87 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: PMLHBPCYJUEIKM-ULJHMMPZSA-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 337.81, ALogP 3.67, HBA 4, HBD 2, PSA 76.86, QED 0.41
Compound (SMILES): CN(/N=C/c1ccc(Cl)cc1)c1ncc(Cl)cc1C(F)(F)F
InChIKey: ORYWYMFUVGPWDW-QPSGOUHRSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.16, ALogP 4.88, HBA 3, HBD 0, PSA 28.49, QED 0.58
Compound (SMILES): Cc1cccc(N/N=C(\C=N\N)C(=O)c2ccc(Br)cc2)c1
InChIKey: RLMNJYLIJGOVNP-OYUXLBQNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.23, ALogP 3.35, HBA 5, HBD 2, PSA 79.84, QED 0.37
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccc(C(C)=O)cc3)n(C)c12
InChIKey: UEGQJGPJYDUNPC-VXPUYCOJSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 354.43, ALogP 3.5, HBA 5, HBD 0, PSA 60.66, QED 0.68
Compound (SMILES): CC/N=C1\SC(C(N)=O)CC(=O)N1CC
InChIKey: MYXRUFRVJSTKTM-LUAWRHEFSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.31, ALogP 0.2, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCOCC2)cc1
InChIKey: IBSHCQFKTZBENX-VHEBQXMUSA-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 365.5, ALogP 1.9, HBA 4, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: DMBNPDBHMPDUSZ-AFUMVMLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.48, ALogP 4.28, HBA 10, HBD 3, PSA 118.72, QED 0.24
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1OC
InChIKey: NQIXCLPDDYLQCO-PCLIKHOPSA-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 401.47, ALogP 4.35, HBA 5, HBD 1, PSA 64.85, QED 0.37
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1cccs1
InChIKey: WGSWCSFWDYDMLW-DJKKODMXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.41, ALogP 2.42, HBA 4, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=N\Nc2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: UQCKMDXOGINTAC-MOSHPQCFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.4, ALogP 3.36, HBA 6, HBD 2, PSA 73.64, QED 0.55
Compound (SMILES): CC1(C(=O)N/N=C/c2ccccc2)CC1(Cl)Cl
InChIKey: IPSDXOMLCSYKAU-VIZOYTHASA-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 271.15, ALogP 2.72, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): C/C(=N/NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: RQVXGCBFBIPMQD-JWGURIENSA-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 444.51, ALogP 2.84, HBA 6, HBD 1, PSA 121.98, QED 0.42
Compound (SMILES): CC/C(=N\NS(C)(=O)=O)c1ccccc1
InChIKey: BOPDQWGJJSCAHW-ZHACJKMWSA-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 226.3, ALogP 1.35, HBA 3, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NKDLLBKEVWTCDN-HPTASCEQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 528.63, ALogP 5.45, HBA 7, HBD 1, PSA 83.3, QED 0.32
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1
InChIKey: YTXNPFZQTIYWKA-IUXPMGMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.36, ALogP 1.87, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): CC(Cc1ccccc1)[n+]1[cH-]/c(=N\C(N)=O)on1
InChIKey: OHFQDERPENOZNC-SDNWHVSQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 0.46, HBA 3, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3COc3ccc(F)cc3)cc2)cc1
InChIKey: VQDZSFNPXGWTBE-AMVVHIIESA-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 542.53, ALogP 3.6, HBA 11, HBD 2, PSA 155.57, QED 0.2
Compound (SMILES): COc1ccc(-c2c/c(=N\c3ccc(C)cc3)c3ccccc3o2)cc1
InChIKey: RWPZJKDDHBHZAB-DARPEHSRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 5.65, HBA 3, HBD 0, PSA 34.73, QED 0.48
Compound (SMILES): CC1CCc2c(sc(/N=C/c3cccnc3)c2C(N)=O)C1
InChIKey: OHYPINZNCXMQFI-DJKKODMXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.4, ALogP 3.12, HBA 4, HBD 1, PSA 68.34, QED 0.88
Compound (SMILES): COc1ccc(N2/C(=N/C(=O)C3CCCCC3)SC3CS(=O)(=O)CC32)cc1Cl
InChIKey: PENICLBLZCPIGF-VZCXRCSSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.99, ALogP 3.53, HBA 5, HBD 0, PSA 76.04, QED 0.71
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIKey: BTMBOLBHLKUBQE-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.33, ALogP 4.87, HBA 4, HBD 0, PSA 61.39, QED 0.33
Compound (SMILES): Cn1ccs/c1=N\S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: UBCMUKWYLUOVTQ-SQFISAMPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.44, ALogP 2.67, HBA 4, HBD 0, PSA 51.43, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nc[nH]n1
InChIKey: TYOUAJGUAOUJES-KGVSQERTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.08, ALogP 2.57, HBA 4, HBD 2, PSA 74.16, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)c2ccccc2)c(C(F)(F)F)nn1C
InChIKey: GRIDBVJZDYNNEL-BRJLIKDPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.44, ALogP 4.57, HBA 8, HBD 0, PSA 82.78, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1
InChIKey: OROGYBQYNWKTOZ-ZJPLNPDKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.42, ALogP 4.22, HBA 5, HBD 1, PSA 76.99, QED 0.2
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccccc1
InChIKey: WDILFMOJYFMFBR-CIAFOILYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.37, ALogP 2.63, HBA 7, HBD 0, PSA 70.76, QED 0.47
Compound (SMILES): O=C(N/N=C\c1ccc(F)cc1)c1csnn1
InChIKey: SEEZAERQTPGDHV-XGICHPGQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.26, ALogP 1.44, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1
InChIKey: PMRHWLZPQVBMDA-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.82, ALogP 3.39, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1
InChIKey: ZQZXRTANDFLZEZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: XLDUADFIFCUNQA-IFRROFPPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.21, ALogP 3.87, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)cc1
InChIKey: OFERTIRIUGEPDG-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.37, ALogP 1.64, HBA 5, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(Br)cnn2C)c1
InChIKey: AWLUJLUJALFPRB-FSJBWODESA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.34, ALogP 3.71, HBA 5, HBD 2, PSA 88.38, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: RVGUOGKHOQIMIO-LDADJPATSA-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 311.39, ALogP 2.38, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc1OC
InChIKey: MKOVQGDBYYDIDY-DHRITJCHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.44, ALogP 2.4, HBA 8, HBD 2, PSA 128.46, QED 0.22
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZKQDGCIAUMCNPB-WTNJSQHKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.61, ALogP 2.79, HBA 8, HBD 1, PSA 95.86, QED 0.34
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2ccc(C)cc2)cc1
InChIKey: BCRRNWMYLSCJLM-XSFVSMFZSA-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 310.4, ALogP 3.48, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccco1
InChIKey: DAKRWPZDECCFGN-FYJGNVAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.83, ALogP 3.37, HBA 4, HBD 2, PSA 83.7, QED 0.41
Compound (SMILES): CCO/C(O)=C(C#N)/C=N/c1ccsc1C(=O)OC
InChIKey: MIVGMSFBTPQSJX-KSOXWRQVSA-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 280.31, ALogP 2.57, HBA 7, HBD 1, PSA 91.91, QED 0.39
Compound (SMILES): CCOc1ccc(N/N=C(\C(C)=O)C(=S)Nc2ccccc2)cc1
InChIKey: WSFIPLRQPJLAOU-HEHNFIMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.44, ALogP 3.88, HBA 5, HBD 2, PSA 62.72, QED 0.45
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIKey: KYRNWYOEFCYHDC-OKCVXOCRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.97, ALogP 5.37, HBA 5, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): CNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIKey: SZLQKCPICGLHIF-GYHWCHFESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.53, ALogP 3.01, HBA 6, HBD 1, PSA 80.23, QED 0.73
Compound (SMILES): CC1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1
InChIKey: PDPCGBLSAWOQPO-GHRIWEEISA-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 259.35, ALogP 3.01, HBA 3, HBD 1, PSA 54.35, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1
InChIKey: XCZBAUGWOGJICT-MZJWZYIUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.99, ALogP 4.84, HBA 7, HBD 2, PSA 109.47, QED 0.2
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: RWTJBAJUMGQDBV-SILNSSARSA-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 480.42, ALogP 3.5, HBA 7, HBD 1, PSA 103.75, QED 0.55
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: VNGRYLXKJIDQCK-RIYZIHGNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIKey: PYBLXIRNSRLGFA-SQVFTCCMSA-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 274.24, ALogP 2.87, HBA 3, HBD 1, PSA 58.66, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)/C(C#N)=C/Nc1cc(C)cc(C)c1
InChIKey: XNUHUNYEVQMLKR-FMIVXFBMSA-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 272.3, ALogP 2.26, HBA 5, HBD 1, PSA 79.19, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1
InChIKey: PMQPVPKXDUISEM-GDNBJRDFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.33, ALogP 1.7, HBA 4, HBD 1, PSA 71.42, QED 0.68
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIKey: VSFPNYLLNLGKIB-FYWRMAATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.44, ALogP 3.58, HBA 5, HBD 1, PSA 79.77, QED 0.53