lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KDRGIKMPAHJJKV-XDJHFCHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Br)o1
InChIKey: PEYBDTARUCNLSQ-VGOFMYFVSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.11, ALogP 2.2, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: UPIXXZNPLPKAND-UKTHLTGXSA-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 259.32, ALogP 1.49, HBA 6, HBD 2, PSA 82.09, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: WANZGLAKGVXPBT-MDZDMXLPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.75, ALogP 3.25, HBA 3, HBD 2, PSA 72.19, QED 0.66
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Br)nc2ccccc12
InChIKey: IUCDOPHSJXCCHP-YBFXNURJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.22, ALogP 4.75, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O
InChIKey: GKLQFLINJRNJOX-PCLIKHOPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: CEZFJYJQIFRFBR-VULFUBBASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 398.42, ALogP 3.86, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)c1cc2ccccc2o1
InChIKey: GRIGWBIWQDASMQ-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 49.56, QED 0.42
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: LJWUIXMRDMSGFT-KTZMUZOWSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9140 nM (pChEMBL 5.039000034332275)
Descriptors: MW 419.37, ALogP 3.84, HBA 8, HBD 2, PSA 124.26, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: WCQWKYOHCHYXTQ-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 82.17, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1
InChIKey: UXMPVTIAOZIAGQ-RIYZIHGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.25, ALogP 2.25, HBA 7, HBD 1, PSA 140.88, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: IFSMERQLJTUMLB-HKOYGPOVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.93, ALogP 4.22, HBA 9, HBD 1, PSA 90.63, QED 0.2
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(C)s1
InChIKey: SKSPBAZWFAGUKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.46, ALogP 4.53, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12
InChIKey: DBHUVHSADUHVTP-XDHOZWIPSA-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 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): Cc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: LUBQPUOHTYPTKP-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): COc1cccc(/N=C/C2=C(O)OC(C)(C)OC2=O)c1
InChIKey: HJHANUGWSSSVNC-OVCLIPMQSA-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 277.28, ALogP 2.48, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCc1nnc(N/N=C/c2ccccc2F)n1N.Cl
InChIKey: ZWPXNMRDLGPTCX-FJUODKGNSA-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 248.26, ALogP 1.14, HBA 6, HBD 2, PSA 81.12, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CC1CCCO1)c(O)c1ccccc12
InChIKey: QLBYRCZIIIFQSB-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 4.37, HBA 6, HBD 1, PSA 81.26, QED 0.52
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl
InChIKey: YASVCSIUJMAYMV-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.72, ALogP 3.21, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1
InChIKey: VWIHTOXTIOGLND-NUGSKGIGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.85, ALogP 5.38, HBA 5, HBD 0, PSA 51.55, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: FOQWBRHXYXISFR-CSKARUKUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.31, ALogP 1.85, HBA 8, HBD 1, PSA 85.42, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIKey: CMIXUZVPVQMZSS-UUYOSTAYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.62, ALogP 3.46, HBA 6, HBD 1, PSA 65.01, QED 0.33
Compound (SMILES): Fc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1
InChIKey: FRQLUQOXNGOXFP-SRZZPIQSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.78, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1
InChIKey: LYBUTWOQULQQLO-ZVBGSRNCSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.73, ALogP 4.75, HBA 4, HBD 1, PSA 50.17, QED 0.55
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: ZQAVVLNUBFZDDB-CXUHLZMHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.81, ALogP 3.11, HBA 6, HBD 1, PSA 48, QED 0.6
Compound (SMILES): COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1O
InChIKey: RGYUPWNJJSKIQV-PXLXIMEGSA-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 332.4, ALogP 4.44, HBA 4, HBD 1, PSA 45.06, QED 0.54
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc(-c2ccco2)c(Cl)c1)=C(/O)OCC
InChIKey: APRQYWKEGILSGG-NPJMCGLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.8, ALogP 4.67, HBA 6, HBD 1, PSA 81.26, QED 0.33
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: JAJHGXPHZRGSGC-GIDUJCDVSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6227 nM (pChEMBL 5.205999851226807)
Descriptors: MW 346.31, ALogP -0.35, HBA 11, HBD 1, PSA 153.41, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccccc2/C=N/O)cc1
InChIKey: KZCHPZOHTBQOQV-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.26, ALogP 2.98, HBA 5, HBD 1, PSA 84.96, QED 0.39
Compound (SMILES): COc1ccc(/C=N/n2c(N)nc3ccccc32)cc1OC
InChIKey: FNHJFFIDPOCPBP-VCHYOVAHSA-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 296.33, ALogP 2.52, HBA 6, HBD 1, PSA 74.66, QED 0.75
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: DJPJAKGCORAPME-VVKOYFRTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.78, ALogP 2.95, HBA 3, HBD 1, PSA 46.39, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2F)CC1
InChIKey: YUSAJDBVBQOUKC-WGOQTCKBSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6442 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.5, ALogP 2.81, HBA 8, HBD 1, PSA 117.1, QED 0.32
Compound (SMILES): Cc1nc2cc(C(=O)N/N=C/c3ccccc3O)ccc2[nH]1
InChIKey: BZGSKAHRQJUXTK-RQZCQDPDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): Cn1c(/N=C/c2c(O)ccc3ccccc23)nc2ccccc21
InChIKey: RVIQFZNHDLEALN-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.18, HBA 4, HBD 1, PSA 50.41, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=S)N/N=C2\CCc3ccccc32)c1
InChIKey: UZRRJJANYJUJRN-CAPFRKAQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.44, ALogP 3.94, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChIKey: MXKCQDLPIZDSJM-XDHOZWIPSA-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 555.57, ALogP 2.44, HBA 12, HBD 1, PSA 151.72, QED 0.25
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1
InChIKey: HTMIPJFTUIHERD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.29, ALogP 3.13, HBA 6, HBD 0, PSA 73.53, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C
InChIKey: SLVSXPGULVQAJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.37, ALogP 3.26, HBA 5, HBD 1, PSA 55.62, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccccn1
InChIKey: WNDWIYFQLHEAMR-MDWZMJQESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 215.21, ALogP 1.44, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): Oc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br
InChIKey: KLNDKKSFSQESDF-UBKPWBPPSA-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 437.16, ALogP 2.89, HBA 4, HBD 3, PSA 65.88, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIKey: HXJQHCKHKPZXKV-UFFVCSGVSA-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 473.36, ALogP 2.75, HBA 9, HBD 1, PSA 86.21, QED 0.36
Compound (SMILES): C/C(=N\N1C(=O)CSC1=S)c1ccc(Br)cc1
InChIKey: AEQPPMPJHWBKQA-NTUHNPAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.24, ALogP 3.03, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CCOC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: OWIRGCMKGILWEY-UITAMQMPSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 243.24, ALogP 1.74, HBA 6, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): O=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIKey: BVUYZMGFPSBKAO-PTGBLXJZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.22, ALogP 5, HBA 4, HBD 0, PSA 51.55, QED 0.37
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2
InChIKey: XUZGIJOJIPNNBW-DJKKODMXSA-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 400.46, ALogP 2.35, HBA 9, HBD 2, PSA 99.44, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1
InChIKey: CWTWQRUUBOIIFY-CXUHLZMHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.35, ALogP 1.65, HBA 7, HBD 3, PSA 121.67, QED 0.55
Compound (SMILES): COC(=O)/C(=C\Nc1ccc(Cl)c2ccccc12)c1ncc(C(F)(F)F)cc1Cl
InChIKey: RULGCOOEHVTMKP-UVTDQMKNSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.24, ALogP 6.19, HBA 4, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1cccc(Cl)c1Cl
InChIKey: XFYVOYOPZLODBG-FRKPEAEDSA-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 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccncc1
InChIKey: IWHLRVXYIQNBNG-FYJGNVAPSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54698 nM (pChEMBL 4.26200008392334)
Descriptors: MW 339.4, ALogP 2.28, HBA 5, HBD 2, PSA 86.69, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccc3c(c2)C2C=CCC2C(c2ccccc2)N3)cc1
InChIKey: JIUOFWOOWFTSGM-UXHLAJHPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.54, ALogP 5.68, HBA 4, HBD 2, PSA 62.72, QED 0.31
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1
InChIKey: OPIROVBATLFXMB-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.45, ALogP 3.74, HBA 6, HBD 1, PSA 80.38, QED 0.31
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIKey: CFQFIYNZSAIIJX-OMCISZLKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.2, ALogP 2.03, HBA 7, HBD 2, PSA 122.65, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1
InChIKey: JHWUXMUHCFSXIS-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.34, ALogP 2.82, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2nnc(O)nc2O)c1
InChIKey: LYUSNWCAQLJHLQ-LZYBPNLTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.33, ALogP 0.38, HBA 9, HBD 3, PSA 139.05, QED 0.48
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1
InChIKey: MIRSINXPRKRHBF-RWEWTDSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.5, ALogP 4.59, HBA 6, HBD 1, PSA 84.14, QED 0.57
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccccc2)C1
InChIKey: QISWOSDHURNRNC-PCLIKHOPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 451.53, ALogP 3.44, HBA 6, HBD 1, PSA 108.15, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: LFMVSHKKCBLGGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.44, ALogP 3.37, HBA 5, HBD 1, PSA 49.63, QED 0.57
Compound (SMILES): Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: XYTTUUGZACDZAR-NKFKGCMQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): C/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O
InChIKey: WDGGDHCOGSHKMB-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 281.38, ALogP 5.06, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): C/C(=N\OCc1ccc(C)cc1)c1ccc(CC#N)s1
InChIKey: XEFIPCJRQFFIAD-QGOAFFKASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.38, ALogP 4.06, HBA 4, HBD 0, PSA 45.38, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1
InChIKey: QWFOKHKZEGBJHS-HMMYKYKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.4, ALogP 3.36, HBA 3, HBD 2, PSA 44.62, QED 0.42
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1
InChIKey: KYNYLWHOTVLRFP-UFFVCSGVSA-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 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O
InChIKey: NPYSSQZXRXNSQT-UITAMQMPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 2.5, HBA 4, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cn1
InChIKey: DWNYOOQOOHMTDY-AFUMVMLFSA-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 368.44, ALogP 4.16, HBA 4, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): O=C(Nc1nnc(/N=C/c2ccco2)s1)c1ccc(F)cc1
InChIKey: QWKLPYKAPOTHHS-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 3.27, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nc(S)nc(O)c2C1c1ccc(OC)cc1
InChIKey: WAPUSEYRUGAAOS-LFIBNONCSA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 3.13, HBA 8, HBD 3, PSA 97.06, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/n3c(C)nc4ccccc4c3=O)c2O)cc1
InChIKey: CORYOKCOEAMUFL-WSDLNYQXSA-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 373.42, ALogP 3.1, HBA 7, HBD 1, PSA 85.3, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1
InChIKey: SCIAMNQLJKDEMQ-BUVRLJJBSA-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 380.88, ALogP 5.5, HBA 4, HBD 0, PSA 37.97, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1
InChIKey: ZPFXHTBDRLJLTR-OEAKJJBVSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1cccc(Cl)c1
InChIKey: HKNSLNJKNYKMSP-KNTRCKAVSA-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 342.74, ALogP 3.77, HBA 5, HBD 0, PSA 89.64, QED 0.48
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1sc(Nc2ccc(C)cc2)nc1O
InChIKey: AVNFHYUYYYGJPT-WJDWOHSUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.44, ALogP 5.55, HBA 5, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): COc1ccc(N/N=C(C)/C(=N/O)C(=O)Nc2ccccc2)cc1
InChIKey: BPGGDJJSBCFUIK-VUSHSRTPSA-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 326.36, ALogP 2.95, HBA 6, HBD 3, PSA 95.31, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(Cl)c1Cl
InChIKey: KGTDEFNGEJUMEB-GHRIWEEISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 4.8, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1)c1c(C)nc2cc(C)ccn12
InChIKey: XTJHGDADCYOMCR-XSFVSMFZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.53, HBA 5, HBD 0, PSA 55.96, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1
InChIKey: BPKHDVPJNOZUHJ-CAOOACKPSA-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 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCNc1c(N)c(=O)oc2ccccc12
InChIKey: RSJWHNDPEDHXDH-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 204.23, ALogP 1.81, HBA 4, HBD 2, PSA 68.26, QED 0.73
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccncc1
InChIKey: STSPGLJKGBDFQP-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 280.36, ALogP 3.12, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: GANUFCGHYJZVLE-YBFXNURJSA-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 305.34, ALogP 2.54, HBA 4, HBD 2, PSA 85.3, QED 0.57
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2ccc(Cl)nn2)cc1Br
InChIKey: ZWOLLGXZLSYPLJ-PJQLUOCWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.47, ALogP 3.81, HBA 5, HBD 2, PSA 70.4, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)C1c1cccc2ccccc12
InChIKey: KMBOGLUCFJBLKQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 5.55, HBA 4, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): O=C(N/N=C\c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1
InChIKey: SOAUDDORUOHPKB-UHBFCERESA-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 569.01, ALogP 4.55, HBA 6, HBD 2, PSA 121.08, QED 0.17
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1
InChIKey: BMOQFLLXUWAROU-NJNXFGOHSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.57, ALogP 3.54, HBA 5, HBD 1, PSA 109.74, QED 0.6
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/CC(=O)OC)=NC1=O
InChIKey: FUYNFXLIJKZQQX-VWXLBWAMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.28, ALogP -0.19, HBA 8, HBD 1, PSA 106.42, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: XLLTZUJBTCNJIF-GHXNOFRVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.35, ALogP 2.41, HBA 6, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(F)c1
InChIKey: QYGJLNZMIBNMLU-VXLYETTFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.32, ALogP 3.38, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCn1c(/C(C#N)=C(\O)CCc2ccccc2)nc2ccccc21
InChIKey: QUISHNVKUJOYAE-MNDPQUGUSA-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 317.39, ALogP 4.48, HBA 4, HBD 1, PSA 61.84, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)ccc2O)nc1
InChIKey: TTWZJDNIQROKQZ-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 2.27, HBA 7, HBD 2, PSA 104.12, QED 0.54
Compound (SMILES): Br.C/C(=N/Nc1nc(-c2ccccc2)c(CC(=O)O)s1)c1ccccc1
InChIKey: RSTIELJEWKLKEL-GNWMQEPYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 4.27, HBA 5, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)cc1
InChIKey: NKHHKGLMQNFYCY-XTCLZLMSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.42, ALogP 4.93, HBA 4, HBD 2, PSA 78.76, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2c(C)n(C)c3ccc(OC)cc23)c(OC)c1
InChIKey: DGLVTUGQEWGHDY-WSDLNYQXSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 3.28, HBA 6, HBD 1, PSA 74.08, QED 0.53
Compound (SMILES): COc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KIZFMCMRXXHNJT-XDHOZWIPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 4.3, HBA 3, HBD 1, PSA 41.82, QED 0.72