lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
InChIKey: GREDNHREVCFGKQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.49, ALogP 1.62, HBA 10, HBD 3, PSA 168.45, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1
InChIKey: FZCHOVNPTGVERJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.61, ALogP 4.41, HBA 7, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): CCOc1ccc(C2CC(c3c(O)oc4ccccc4c3=O)=NN2c2ccccc2)cc1OC
InChIKey: GAFJTBGADZCFPT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 84.5, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: HOYKZJHYKWIIDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.95, ALogP 4.04, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)N=C(NC(=O)c1ccccc1OC)Nc1nc2ccccc2o1
InChIKey: NVUSUAPXKVMTSH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 3.88, HBA 6, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2.Cl
InChIKey: YYXLNXSJQBZQNV-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  43420 nM (pChEMBL 4.361999988555908)
Descriptors: MW 393.42, ALogP 3.05, HBA 8, HBD 1, PSA 114.92, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIKey: NVVVPFFPUVMEQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.43, ALogP 2.3, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: SPMDEJUEPVWRHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
InChIKey: IQFZBGZSJVSYIN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.55, ALogP 3.81, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): O=C(/C(=C(/[S-])Nc1ccc(Cl)cc1)[n+]1ccccc1)c1ccc(OC(F)F)cc1
InChIKey: DSMXPVLFRGMEFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.88, ALogP 4.9, HBA 4, HBD 1, PSA 42.21, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: FRSADKLXQAWRGN-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7535 nM (pChEMBL 5.119999885559082)
Descriptors: MW 502.42, ALogP 5.28, HBA 5, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: OJHILKUYMXFAKZ-CAPFRKAQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 3.17, HBA 7, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCCCC1
InChIKey: ZXVSNIVUFHQUNV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.12, ALogP 4.15, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): OC1=C2Sc3ccc(Cl)cc3N=C2CCC1
InChIKey: MPSWDBQBJHRJGB-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 251.74, ALogP 4.47, HBA 3, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): O=C(c1cccs1)N1CCc2ccccc21
InChIKey: NDTAKECNNPRRSM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.3, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(O)COc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: XKVCKHLDBGWDHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1
InChIKey: NATHPVWJSXQNLT-MOSHPQCFSA-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 284.41, ALogP 4.57, HBA 3, HBD 2, PSA 53.07, QED 0.79
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: QZDMSRWCNXBDIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 423.29, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIKey: AKLPTIRFKHVFSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.38, ALogP 3.63, HBA 6, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIKey: PDHFGEJJPSGTNG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.57, ALogP 2.23, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): NC1=C(c2ccc(F)cc2)C(=O)CS1
InChIKey: ZYKQTDXVAFKOMK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.25, ALogP 1.77, HBA 3, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NC3CCCc4ccccc43)c2N)c1
InChIKey: PBGALVWBACEVEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.42, ALogP 2.97, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1
InChIKey: YGFOEKOWSQLWCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.37, ALogP 3.15, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(N2CCCCC2)n1
InChIKey: JAEHAQSTRKARHR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.5, ALogP 3.35, HBA 8, HBD 1, PSA 80.82, QED 0.72
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1.Cl
InChIKey: VMYGYNWLYSFAFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 333.52, ALogP 4.18, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1F
InChIKey: MAUHVLTYEKMEQR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 244.23, ALogP 1.37, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): Cc1cc(O)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1
InChIKey: KDJOLMKDVMYETN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: NYVRMMKNUGHYHK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)nc1
InChIKey: BAEWUJRANKALKZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 3.55, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O
InChIKey: CXCXCHJWBDCLQW-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.47, ALogP 4.43, HBA 6, HBD 0, PSA 77.32, QED 0.38
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: JLHVYIDEZZLOIB-WQRHYEAKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.5, ALogP 2.28, HBA 6, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12
InChIKey: UYFCDLRHIUOKBH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 311.34, ALogP 4.68, HBA 4, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: WVHCLZPALYLBHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LJSJHQPPRDKXKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.88, ALogP 3.25, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: NAFCUUYUMTUTFQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DTCGUDSIAZLRCE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.39, ALogP 1.87, HBA 5, HBD 0, PSA 84.81, QED 0.36
Compound (SMILES): COc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
InChIKey: NZYKPRXPWLVOLJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.3, ALogP 3.52, HBA 6, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: BWRFSTMSDJRPBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 4.79, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Br)cc(Br)cc1Br
InChIKey: WXEYTYTXGFLWAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498, ALogP 3.89, HBA 5, HBD 1, PSA 83.41, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1
InChIKey: FWGNVHOQUMHFRD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: JSUBQMSCJZKHGE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.44, ALogP 4.51, HBA 7, HBD 0, PSA 66.49, QED 0.48
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(-c3ccc4ccccc4n3)c(=O)oc2c1
InChIKey: ZYAUDQGQDFMAAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 69.4, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: AZDDPFABKFMSPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 1.51, HBA 6, HBD 0, PSA 90.24, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1
InChIKey: AHFUOIPGUBAFMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.45, ALogP 5.13, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cn1cccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2cccn2C)C1=O
InChIKey: KMWDDFMSYYVYDH-YXLFCKQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.48, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: GNNZRESNOPTPFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.33, ALogP 4.85, HBA 6, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3o2)cc1
InChIKey: HCJGZHRCDDBXLG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6276 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.45, ALogP 4.91, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
InChIKey: MIKQEOFKBDUYQN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.46, ALogP 4.47, HBA 7, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: ZQXMHIGTNCXFHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.52, ALogP 2.69, HBA 6, HBD 1, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1
InChIKey: DQXGIIWYNDXDBA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.51, ALogP 2.84, HBA 8, HBD 2, PSA 106.23, QED 0.34
Compound (SMILES): Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIKey: GWYYCGQQCOOEHB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.24, ALogP 5.6, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: VAEZBWVSGYFAPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.75, HBA 4, HBD 1, PSA 65.61, QED 0.87
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1.[Cl-]
InChIKey: WYOBPPWUEQHILA-UHFFFAOYSA-M
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 382.61, ALogP 6.61, HBA 1, HBD 0, PSA 13.11, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: LEPOOZSCPFHWQQ-INIZCTEOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.52, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SQHJMHGJKRWWON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.18, ALogP 5.33, HBA 4, HBD 1, PSA 53.07, QED 0.66
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CC3CCCO3)sc2c1
InChIKey: WPBXXLMAKRFYHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.62, ALogP 4.26, HBA 10, HBD 1, PSA 104.05, QED 0.34
Compound (SMILES): N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: WIGZPKQDGMTVNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.51, ALogP 3.62, HBA 5, HBD 1, PSA 106.92, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: CYEHNBFRCZLKJT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 6.22, HBA 3, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C
InChIKey: ABPITNTXXGOCET-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.43, ALogP 4.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccc6)CC5)(O4)C3C2=O)cc1
InChIKey: ZJKFYWVWCGMLAO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.61, ALogP 2.92, HBA 5, HBD 1, PSA 65.45, QED 0.24
Compound (SMILES): Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
InChIKey: YMGWUQOUHMKTFE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): COc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: TWVZCOKLWZPBHA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 1, PSA 74.09, QED 0.78
Compound (SMILES): CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1
InChIKey: BDCMNHJJSUIESJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)O)c1
InChIKey: LWTDYZHTTLHPRP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
InChIKey: FTZCRFSVPYTWDD-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 396.56, ALogP 3.73, HBA 7, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIKey: WQWWJORRPJJYCY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.37, ALogP 2.45, HBA 6, HBD 2, PSA 112.51, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1
InChIKey: BCROXFNTKQQIKR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.61, ALogP 3.59, HBA 7, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Br)o2)n1
InChIKey: IPNCFWPSMJZXFO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.22, ALogP 4.05, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCOc1ccc(CC(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)cc1OCC
InChIKey: ZIXIHIMMEWWUDN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.55, ALogP 4.42, HBA 5, HBD 2, PSA 90.65, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1Cc1ccco1
InChIKey: CFNYVWRRWKNKAN-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 489.6, ALogP 4.28, HBA 11, HBD 0, PSA 88.49, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MVLMQXKBXQKTRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.28, ALogP 4.11, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SDWLAGHWNNOGKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1
InChIKey: BILMSGKVTSDFGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.47, ALogP 2.68, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: JQDUGVNKUIHLBM-ZZXKWVIFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.38, ALogP 2.24, HBA 4, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: JEXPEWCOHHVKGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 2.94, HBA 5, HBD 0, PSA 72.27, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIKey: CBWLBKHONHLTEK-UHFFFAOYSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.45, ALogP 3.12, HBA 5, HBD 0, PSA 76.45, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3OC(F)F)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: PASXOQMBSRXXQZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.56, ALogP 6.01, HBA 7, HBD 2, PSA 101.41, QED 0.22
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CEMLCGOHMCRJSX-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 432.68, ALogP 3.8, HBA 5, HBD 0, PSA 94.35, QED 0.3
Compound (SMILES): CN(C)c1oc(-c2ccccc2)nc1C#N
InChIKey: YXOHQILNFAPXOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.28, HBA 4, HBD 0, PSA 53.06, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIKey: CCPMJLIQXHEYNU-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.25, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BAZQPZSKCSOREV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 527.62, ALogP 6.02, HBA 6, HBD 0, PSA 78.21, QED 0.26
Compound (SMILES): N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12
InChIKey: FNUXBVWMHRWEPT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.35, ALogP 2.73, HBA 6, HBD 1, PSA 83.08, QED 0.59
Compound (SMILES): CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: OSPOLNHPFDNMAQ-LUAWRHEFSA-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 231.32, ALogP 3.18, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC
InChIKey: VIEGMAUCXWHBOZ-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 480.61, ALogP 4.8, HBA 9, HBD 1, PSA 98.42, QED 0.51