lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1
InChIKey: IQUHGHQWGKQCCE-RMKNXTFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.48, ALogP 2.03, HBA 5, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIKey: SWJLTKXURNHVHE-NJHPPEEMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  38010 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.86, ALogP 4.3, HBA 5, HBD 0, PSA 69.67, QED 0.4
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIKey: DPXDKECZFATGGA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.35, ALogP 2.72, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(O)nc(S)n2)cc1
InChIKey: AATNPSPOECSJBO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.28, ALogP 2.15, HBA 5, HBD 2, PSA 55.24, QED 0.62
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)C2.Cl
InChIKey: KSDJWXLHUJWGHI-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 279.77, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)CCl)sc(C(=O)N2CCOCC2)c1C
InChIKey: NVXCUVRYWQHVOV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 360.82, ALogP 1.49, HBA 6, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): O=C(CSc1ccccc1)N(c1ccc(Br)cc1)c1nccs1
InChIKey: XFFNEQAANDROFF-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 405.34, ALogP 5.36, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): COc1ccc(-c2nsc3c(SCC(=O)Nc4cc(C)ccc4C)ncnc23)cc1
InChIKey: VGMKZYYBDAMFNJ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.56, ALogP 5.11, HBA 7, HBD 1, PSA 77, QED 0.33
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)NCC1CCCO1
InChIKey: GNGIQIAPKUNKOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.39, ALogP 2.56, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): COc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1
InChIKey: GJOZESNWWLBUGI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 338.39, ALogP 4, HBA 5, HBD 1, PSA 72.31, QED 0.71
Compound (SMILES): CCCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1
InChIKey: XCICUNIOYMYJIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(CCN(C)C)c(CC#N)c2c1
InChIKey: AZBZDVGXVXNMCB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.34, ALogP 2.65, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: RCSINHHQJFROGR-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): C=CCNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: JXQJJAYFSLGGHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 2.79, HBA 4, HBD 1, PSA 58.41, QED 0.49
Compound (SMILES): CN(Cc1ccon1)C(=O)CCc1nnc(CCCCc2ccccc2)o1
InChIKey: CGHLURWOVPBQCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 3.21, HBA 6, HBD 0, PSA 85.26, QED 0.51
Compound (SMILES): COc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIKey: VQMJNYZFUBUAIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.5, ALogP 5.23, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIKey: DSWKQZNNGCMNHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.5, ALogP 2.16, HBA 6, HBD 1, PSA 112.86, QED 0.55
Compound (SMILES): COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1
InChIKey: XPNBOEYBQIADSG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.33, ALogP 2.42, HBA 8, HBD 1, PSA 114.15, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)n1
InChIKey: QVCFSRNZEFWCRI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.47, ALogP 2.77, HBA 7, HBD 1, PSA 97.73, QED 0.65
Compound (SMILES): COc1ccccc1C(C)NC(=O)c1cc(O)nc2ccccc12
InChIKey: CXDXVTWMXHLOOZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 3.44, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: YNOQMJNEVAIWTB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.8, ALogP 3.84, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIKey: WLGRQAAPNVUKTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.53, ALogP 4.06, HBA 9, HBD 1, PSA 123.68, QED 0.26
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2cccc(Cl)c2)c1C
InChIKey: NUBWAJYGADFYGA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.88, ALogP 3.62, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1
InChIKey: TUZLDECBWASNJT-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 366.48, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1
InChIKey: HOFGJNIUBPELBO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 2.66, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): Cn1c(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)nc2ccccc21
InChIKey: BLNWFRBFKUWBKD-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 551.65, ALogP 3.43, HBA 8, HBD 1, PSA 107.17, QED 0.29
Compound (SMILES): Cc1cc(O)nc(CCl)n1
InChIKey: KLGVEJTYDFQICE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 158.59, ALogP 1.23, HBA 3, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): Cn1nc(OCC(=O)O)cc1C(F)(F)F
InChIKey: VLAACZMRCPBYLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.14, ALogP 0.9, HBA 4, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): Cc1nn(CCc2nnc(S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIKey: SBCMXNYFDTYMDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.84, ALogP 3.31, HBA 8, HBD 1, PSA 91.67, QED 0.41
Compound (SMILES): CCC(=O)NNc1nc2c(C)cccc2s1
InChIKey: JZKQQUPJVWPXDO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.31, ALogP 2.46, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COC(=O)C(C)Sc1nnc(S)s1
InChIKey: OVFVNXZKMPNLJV-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 236.34, ALogP 1.48, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1
InChIKey: MWTQDQHODUHRRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.71, ALogP 3.35, HBA 2, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIKey: IXTBKUNAHGWVSC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.32, ALogP 3.01, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIKey: VKGRKYDGKMCICQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.01, HBA 5, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): CN1C(=O)C(=Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N(C)C1=O
InChIKey: BAGMRRMMBFVQTQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.43, ALogP 2.03, HBA 6, HBD 0, PSA 83.05, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cc(C(=O)c2ccccc2Br)c[nH]1
InChIKey: BMMDZABFVUXNPM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.23, ALogP 2.77, HBA 3, HBD 2, PSA 71.19, QED 0.59
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)c(F)c2)C(=O)N(C)C1=O
InChIKey: JNYSLUXBRAJIRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.78, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): COc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1c(C)noc1C
InChIKey: BHMSEILQRGMXOA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.48, ALogP 4.33, HBA 5, HBD 2, PSA 89.38, QED 0.44
Compound (SMILES): N#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1
InChIKey: AAIFGBMIUDGWIE-PTNGSMBKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 364.32, ALogP 5.4, HBA 4, HBD 1, PSA 56.91, QED 0.38
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1
InChIKey: XXRXWECTLOCITN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.43, ALogP 3.74, HBA 8, HBD 0, PSA 83.68, QED 0.43
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1CC1CCCO1
InChIKey: USWOEQVCPOOPEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.68, ALogP 3.22, HBA 9, HBD 1, PSA 97.52, QED 0.63
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: FXVSFRHGPZUJDO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.28, ALogP 3.3, HBA 6, HBD 0, PSA 107.76, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1
InChIKey: MIRJSOROLUIZDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.53, ALogP 5.39, HBA 5, HBD 1, PSA 91.06, QED 0.23
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1.Cl
InChIKey: JWMFWLLMLNNDEY-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 333.41, ALogP 2.46, HBA 5, HBD 2, PSA 88.57, QED 0.9
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)n3nc(N)nc3N2)c1
InChIKey: USCVRRBVYMUMHJ-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 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: AEQWARIVRAMRGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 1.58, HBA 5, HBD 2, PSA 101.5, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(N2C(=O)CCCC2=O)c1
InChIKey: RLTWSPULVLIEAH-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 371.82, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIKey: YYXXDVSJHVRZIF-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 319.79, ALogP 3.8, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)NC2=NCCS2)cc1
InChIKey: LVNSHJHTBSWJQG-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 306.39, ALogP 2.27, HBA 5, HBD 1, PSA 67.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC
InChIKey: KJFHJZMOFADPOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)C2=O)cc1
InChIKey: XPDXTJROLNQNFT-NVMNQCDNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.54, ALogP 3, HBA 10, HBD 1, PSA 137.31, QED 0.17
Compound (SMILES): CC(C)OC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
InChIKey: UESXOECUHHUHGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.29, ALogP 2.4, HBA 6, HBD 2, PSA 100.59, QED 0.67
Compound (SMILES): Cc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3
InChIKey: VJEIHWFCIBHXTM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.49, ALogP 4.15, HBA 6, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)C2=O)cc1
InChIKey: RMRVINBUXNAPJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.58, ALogP 1.73, HBA 6, HBD 2, PSA 125.12, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: KQOIKFLECLLKKY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.4, ALogP 6.88, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Oc1nc(SCc2ccccc2Cl)nc2c1CCC2
InChIKey: YMWKPEMDJSXQAU-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3cc(F)ccc3F)cc21
InChIKey: VMZXNSSHBQPTHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 320.36, ALogP 3.76, HBA 3, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1nsc(Cl)c1Cl
InChIKey: KWCSXECXEHSBQV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.58, ALogP 4.49, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(=O)N(C)c1ccc(OCC(O)COc2ccc(N(C)C(C)=O)cc2)cc1
InChIKey: WLAXEVZLRFIKDW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.45, ALogP 2.47, HBA 5, HBD 1, PSA 79.31, QED 0.75
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)c(OC)c1
InChIKey: GRUQJYNSIAKQCB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.3, ALogP 1.7, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O
InChIKey: GYPBJBQTPWWMLJ-OWOCOXBBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 733.48, ALogP -2.43, HBA 10, HBD 8, PSA 313.56, QED 0.03
Compound (SMILES): CCOC(=O)Cc1cnc(S)nc1O
InChIKey: AZQJLAUOZFTBTH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 214.25, ALogP 0.58, HBA 6, HBD 2, PSA 72.31, QED 0.44
Compound (SMILES): Cn1c2ccccc2c2ncn(CCC3=CCCCC3)c(=O)c21
InChIKey: HSEJDGIXLGYDCJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.4, ALogP 3.78, HBA 4, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): CNC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XXVLRUWMRIMQDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.37, ALogP -0.79, HBA 6, HBD 2, PSA 124.89, QED 0.4
Compound (SMILES): COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN=C3c3ccccc3)c(=O)oc12
InChIKey: OOHNVEGKWVEJGY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 393.36, ALogP 2.61, HBA 7, HBD 0, PSA 115.25, QED 0.38
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PXEAWBCDHQZUQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.46, ALogP 3.15, HBA 4, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: GVBRFADRDBJRML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.43, ALogP 1.86, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Cc1nc(N)sc1N=Nc1ccc(Br)cc1
InChIKey: CLMHKUIJZLOVDX-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 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.18, ALogP 4.21, HBA 5, HBD 1, PSA 63.63, QED 0.84
Compound (SMILES): Cc1nc(N=C(N)S)sc1C(=O)Nc1ccccc1
InChIKey: FFCGHMRVDNCOIZ-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 292.39, ALogP 2.58, HBA 4, HBD 3, PSA 80.37, QED 0.46
Compound (SMILES): CC(C)n1c(COc2ccccc2)nc2ccccc21
InChIKey: VDAZLTRWMOIKGN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.34, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12
InChIKey: MJBXKUSBMWNPHV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 498.61, ALogP 4.19, HBA 8, HBD 1, PSA 92.49, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1
InChIKey: VEHIEJLKEOVGFO-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 408.85, ALogP 3.71, HBA 7, HBD 0, PSA 79.01, QED 0.48
Compound (SMILES): COC(=O)c1ccc(N=NNc2ccc(C(=O)OC)cc2)cc1
InChIKey: DFOAQDYVNHMJTD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.31, ALogP 3.37, HBA 6, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: GJDAUOCFTWXPFT-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 383.41, ALogP 1.48, HBA 8, HBD 1, PSA 135.4, QED 0.47
Compound (SMILES): O=C(O)CCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIKey: OGKMCGKXYXLFMO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.34, ALogP 2.66, HBA 7, HBD 2, PSA 118.25, QED 0.44
Compound (SMILES): O=C(CCc1nc2ccccc2s1)NCc1ccccc1F
InChIKey: DXUVPBZCLJBWRB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: RPSCHYBLUOUJPD-QGOAFFKASA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(C)cc1
InChIKey: TYVJSAXUBHZRDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 4.01, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)OCc3ccccn3)o2)cc1
InChIKey: VAMMELHNLPVAGZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.37, ALogP 4.01, HBA 6, HBD 0, PSA 70.79, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)oc2ccccc21
InChIKey: FXOFJPWYJZZTSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.35, ALogP 2.31, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1
InChIKey: XEEBHRPVCVVXQV-JTQLQIEISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.3, ALogP 1.99, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F
InChIKey: TYZVCMHCELQCPO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(N=C(S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
InChIKey: OTPUAQIJMOJQBS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.37, ALogP 4.89, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)CC1(O)C(=O)Nc2ccccc21
InChIKey: MZIDKDPPIHIDQR-ZVSIBQGLSA-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 319.36, ALogP 3.06, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1
InChIKey: RHPAJSYXPFRIMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.51, ALogP 4.11, HBA 8, HBD 0, PSA 86.67, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1
InChIKey: DHRIBOLCXJGVGV-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 361.36, ALogP 3.03, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCCC2)cc1
InChIKey: BNWHLHLUIBNZIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])cc1C
InChIKey: GCJCCYJERREWQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.37, ALogP 2.97, HBA 5, HBD 2, PSA 100.92, QED 0.5
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIKey: HTRYOZBPIJGRDO-UKTHLTGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.33, ALogP 3.85, HBA 3, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NC1CC1
InChIKey: SBZILUMBMDHRGA-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 240.76, ALogP 3.32, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
InChIKey: SSWCYFNAIIGXBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.54, ALogP 3.11, HBA 4, HBD 2, PSA 95.58, QED 0.74