lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC
InChIKey: WCKGYMPKJATUOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.57, ALogP 4.91, HBA 6, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: QRGCPFMYXJEQPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 2.6, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(S)=NCc4cccs4)ccc3n2)CC1
InChIKey: VICOGONLSDWDJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.63, ALogP 4.64, HBA 5, HBD 2, PSA 43.76, QED 0.35
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1
InChIKey: BGTXIUOFFXCHPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 510.01, ALogP 2.48, HBA 7, HBD 1, PSA 97.41, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: SOILFRHKZKUHRG-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 tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.44, ALogP 2.97, HBA 5, HBD 0, PSA 69.93, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: OJCXSGPDWPJTMT-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 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(OC(F)F)cc1
InChIKey: VATLFRMTHALRQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.24, ALogP 3.73, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CN(C)C)oc2cc(CN(C)C)c(O)c(CSc3ccccc3)c12.Cl
InChIKey: NNUYBFPIHMRKPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.58, ALogP 4.73, HBA 7, HBD 1, PSA 66.15, QED 0.38
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: HUOKONIPNSYRAG-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 351.41, ALogP 2.26, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): CC(=O)Nc1c([N+](=O)[O-])cc2[nH]c(O)nc2c1[N+](=O)[O-]
InChIKey: FEIFDAYRICNYMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.18, ALogP 1.04, HBA 7, HBD 3, PSA 164.29, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1OCCCn1cnc2ccccc21
InChIKey: WYNAZJSZKKXRIF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.31, ALogP 3.41, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1.O=C(O)C(=O)O
InChIKey: SEQAEFDCGRZPEC-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 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC1(C)Cc2nc3oc4c(NCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RXFYXMOAPUBEPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 4.23, HBA 6, HBD 1, PSA 73.07, QED 0.59
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(C)cc2)C3C1=O
InChIKey: SANJSHQAZAMVGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.43, ALogP 0.96, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)nc1
InChIKey: DSUWJHNGFNVBJP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1ccc(C(C)C)cc1
InChIKey: IFXMNASZMMGEHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.65, ALogP 4.79, HBA 6, HBD 1, PSA 89.54, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: BVYNZGVAWAVUCP-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 3.37, HBA 6, HBD 2, PSA 89.49, QED 0.71
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: LIGOIMAYYOHCSW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.52, ALogP 3.61, HBA 5, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(NCc3ccco3)ncc21
InChIKey: PUCOXXOEHNKCNU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.35, ALogP 3.73, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIKey: FLVYRLAKLKZFTO-NVNXTCNLSA-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 391.83, ALogP 4.74, HBA 5, HBD 1, PSA 87.82, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccncc2)N2CCC1CC2
InChIKey: PKYPQUFVPMYEAV-XFXZXTDPSA-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 214.27, ALogP 1.72, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C)ncc2N=Nc2ccccc2)cc1
InChIKey: YYWFBATXFXUFPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CC(C)(O)C(=O)O
InChIKey: BWLBGMIXKSTLSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCC(CC)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: YDQXMLIJAXEWRK-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 250.43, ALogP 3.15, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C
InChIKey: PCTFJHAEPHTKOL-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 371.42, ALogP 3.1, HBA 7, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(C)s2)CC1
InChIKey: AQDWISRSCBMKHV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  237.3 nM (pChEMBL 6.625)
Descriptors: MW 388.53, ALogP 4.07, HBA 6, HBD 0, PSA 51.66, QED 0.64
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YWFVQQXXOJBIKU-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 420.49, ALogP 3.44, HBA 6, HBD 0, PSA 106.82, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: ALAXAIZMUPVFIV-NJNXFGOHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.52, ALogP 5.33, HBA 8, HBD 1, PSA 99.08, QED 0.38
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)cc(Br)c1OCC
InChIKey: HKIMYWFTWKNKSE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 382.23, ALogP 4.64, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C
InChIKey: NIUUWDFMVWJKAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 5.13, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc(Br)s1
InChIKey: GHXCHBKVUVVIJM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.23, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2)no1
InChIKey: DQWPVKINZWKQLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.36, ALogP 2.06, HBA 5, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1C
InChIKey: PGAIJDYZPFNNRR-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 390.47, ALogP 4.07, HBA 6, HBD 2, PSA 98.9, QED 0.5
Compound (SMILES): CC1CCCCC1n1c(S)nnc1-c1cccnc1
InChIKey: PUJQPRBCIATNGV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.39, ALogP 3.38, HBA 5, HBD 1, PSA 43.6, QED 0.85
Compound (SMILES): NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIKey: XDPPLOGTSCZUQX-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 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.45, ALogP 2.02, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): O=C(Cn1cncn1)NCc1cccc2ccccc12
InChIKey: HQQMIADGFMUWFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 1.75, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)CC1
InChIKey: XPLSUDGPQNMAJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.58, ALogP 4.23, HBA 8, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccccc1
InChIKey: JYSYRDHODQBJIQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 321.4, ALogP 3.01, HBA 5, HBD 1, PSA 59.22, QED 0.81
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCC(O)c1ccccc1
InChIKey: XQMGZUDXRUQXII-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5046 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.3, ALogP 1.85, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc4ccccc4o3)C2)c1
InChIKey: DBTRJSSRNOTGOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.51, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIKey: PYIWKBFJRKOJHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.52, ALogP 2.47, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1Cc1ccccc1
InChIKey: ONAZKRHHQUOXCZ-NTEUORMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1
InChIKey: KSIUNFLHQAUSED-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 2.87, HBA 2, HBD 2, PSA 68.68, QED 0.65
Compound (SMILES): Cc1ccc(OCCCn2c(CO)nc3ccccc32)cc1
InChIKey: XQEOBBNMUJPWHH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 296.37, ALogP 3.31, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): O=C(CN1CCCC1)Nc1cc(F)ccc1F
InChIKey: WHCIMVKQIJJSOD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.25, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1
InChIKey: CCKDEKYITNDFJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.6, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): NC(=O)NC(=O)CC1SC(NN=C2CSC(=O)N2)=NC1=O
InChIKey: YNCBFINXNOSFCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.35, ALogP -1.07, HBA 8, HBD 4, PSA 155.11, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
InChIKey: WDXKKHCTSLAHPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O
InChIKey: ARCRUYNKVDROBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.57, ALogP 1.35, HBA 9, HBD 0, PSA 93.33, QED 0.41
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2
InChIKey: JDJIOGOQOSIXLO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.35, ALogP 2.92, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): O=C(c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)N1CCCCCC1
InChIKey: WEIKYDVYGYJMOQ-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 407.51, ALogP 3.78, HBA 4, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1
InChIKey: HYNBHAVCKOHIDZ-SDNWHVSQSA-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 295.38, ALogP 3.46, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC
InChIKey: LSEROQGCBKTCNC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): COc1ccc(CN2C(S)=NC(C)(C)CC2(C)O)cc1
InChIKey: NZVULEVKYPXEPE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.42, ALogP 2.67, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC
InChIKey: QJGNQJBDXJSSSR-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.44, ALogP 5.27, HBA 5, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)cc1OC
InChIKey: BPAKSIHVBSJWKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.46, ALogP 3.22, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)NC)nc3ccccc32)c1
InChIKey: OJADJSOQXJNTOC-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 394.43, ALogP 2.14, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZXTUFZXGGINDRX-ONEGZZNKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.87, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1
InChIKey: ACRDDHHXWMDOHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.46, ALogP 1.98, HBA 9, HBD 2, PSA 115.49, QED 0.69
Compound (SMILES): Cc1ccc(CNC2=NC(=O)C(CC(=O)NCCc3ccccc3)S2)cc1
InChIKey: JXFPNHRGKZSRON-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.5, ALogP 2.83, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CC1CCN(C(=O)c2scc3c2OCCO3)CC1
InChIKey: DDRLGEHQIRZJQA-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 10037 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ABYATXRNYMANLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.45, ALogP 3.51, HBA 7, HBD 0, PSA 80.98, QED 0.29
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: MYAMOLNDSQDZQK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.55, ALogP 2.46, HBA 7, HBD 1, PSA 93.23, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2n1C(=S)SC
InChIKey: RTQZMVZJAILMTG-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 250.39, ALogP 3.48, HBA 4, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCO1
InChIKey: XEOGVQMTNQTIIN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.36, ALogP 3.52, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: WQAVJLQLOVZDCP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.93, ALogP 3.32, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1cc(N2CC(C(=O)NCc3cccs3)CC2=O)ccc1C(C)C
InChIKey: PGGKJODOYIILOE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.49, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: DCMBFPPYQLKJEX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.48, ALogP 5, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccccc3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1OC
InChIKey: QVPOSFBYDCCCMR-DTQAZKPQSA-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 470.53, ALogP 5.02, HBA 6, HBD 0, PSA 77.43, QED 0.28
Compound (SMILES): CCCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIKey: PQZAISPUIZHRNN-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 313.43, ALogP 3.83, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCOc1cc(-c2cc(-c3ccccc3)nc(N)c2C#N)ccc1O
InChIKey: FHETWNQRNKXWAN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 331.38, ALogP 3.97, HBA 5, HBD 2, PSA 92.16, QED 0.75
Compound (SMILES): O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)NCc1ccco1
InChIKey: HOPNWACUFFMUGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.47, ALogP 2.72, HBA 7, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): O=C(NCc1cccs1)C(Cc1ccccc1)n1cccc1
InChIKey: APFPTBXLYNLAKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 3.65, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCc1c(C)sc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C(N)=O
InChIKey: UXJAYJISQIRZLU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.42, ALogP 2.08, HBA 7, HBD 2, PSA 133.15, QED 0.6
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC
InChIKey: SURIKKMAJFAWRM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.56, ALogP 3.86, HBA 7, HBD 0, PSA 84.86, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(F)cc2F)nc1CN1CCCC1c1nccs1
InChIKey: JSGLPQPUQCAJGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 4.72, HBA 5, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1
InChIKey: CHERUBJRJGWGFE-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 326.38, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1
InChIKey: KYCNNXOMFXBVGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 0.27, HBA 8, HBD 0, PSA 96.6, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: GORIWEHVNUEAHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 501.58, ALogP 2.72, HBA 6, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: PIMNHOYSPVIZMY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.44, ALogP 4.8, HBA 7, HBD 0, PSA 104.33, QED 0.18
Compound (SMILES): CNCCCc1n[nH]c(N)c1C#N
InChIKey: FJYUWIMEBHUCPT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 179.23, ALogP 0.02, HBA 4, HBD 3, PSA 90.52, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCCC(C)C3)C2=O)cc1
InChIKey: CMQZEGVZKDLBAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 2.23, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: CGFPIRISCSEOOZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.41, ALogP 3.69, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): COC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: BIMMHWHAXABIMG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.21, ALogP 2.76, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccccc3)o2)c1
InChIKey: ONSBVIHKFMSCIH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.59, ALogP 4.52, HBA 7, HBD 0, PSA 93.37, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: FXLKNNQWUAUHQO-GXDHUFHOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.32, ALogP 2.27, HBA 6, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(C1CC1)N2
InChIKey: IHQXUNFQJANBGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.36, ALogP 3.65, HBA 4, HBD 2, PSA 58.95, QED 0.79
Compound (SMILES): O=C(CCl)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIKey: DEIQINIBCQYWIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.79, ALogP 1.18, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(C)c1
InChIKey: ACTUUSGCSMQRFR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.47, ALogP 4.39, HBA 6, HBD 2, PSA 105.36, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl
InChIKey: LJXJEXVXPIYSDG-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 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93