lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12
InChIKey: MCNNOUSVRQLKFG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1
InChIKey: SEIFLYNAEPMMHG-ATVHPVEESA-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 399.48, ALogP 4.35, HBA 5, HBD 0, PSA 74.06, QED 0.47
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)c2ccccc12
InChIKey: QTFHWNRJYIIXNB-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 359.49, ALogP 4.41, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N
InChIKey: SPTURRRAUDIHFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.4, ALogP 3.1, HBA 5, HBD 1, PSA 79.92, QED 0.78
Compound (SMILES): CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
InChIKey: TYPBUGXAKLCAQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.45, ALogP 3.76, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COc1ccccc1N=C(S)N1CC(C)OC(C)C1
InChIKey: PRTIRZVICMACOU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.39, ALogP 2.72, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIKey: AMAGYMMOMFURAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 2.06, HBA 4, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SVJXYZUBMMECRC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.45, ALogP 1.31, HBA 6, HBD 3, PSA 130.83, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1
InChIKey: ZLWWJZPOBFTGCW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.27, ALogP 2.62, HBA 7, HBD 2, PSA 111.32, QED 0.43
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: QOWXNZLJCRNFBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.32, ALogP 3.47, HBA 6, HBD 1, PSA 84.22, QED 0.75
Compound (SMILES): CC1CCN(CCCCOc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIKey: KIVSYHUCLJAPLB-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.38, ALogP 3.49, HBA 4, HBD 0, PSA 55.61, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Cn2c(C)cc(=O)c3ccccc32)cc1
InChIKey: BTBCTQNMORAHED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.36, ALogP 2.96, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1
InChIKey: XBDODQFYBRJQSC-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.46, ALogP 2.18, HBA 5, HBD 2, PSA 115.56, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1
InChIKey: KDTSOEVRGCIWHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 3.93, HBA 8, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): O=C(CCc1[nH]c2ccccc2c1Sc1ccccc1)N(CCO)CCO
InChIKey: XWDLOTVCJREZGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.5, ALogP 3.06, HBA 4, HBD 3, PSA 76.56, QED 0.53
Compound (SMILES): CCc1nc2oc3ccccc3c(=O)c2c(=O)n1Cc1ccc(OC)cc1
InChIKey: OUDFIOVNIWPUCQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.39, ALogP 3.12, HBA 6, HBD 0, PSA 74.33, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccccc1Cl
InChIKey: ZOKXXRHWSXUMPY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 271.71, ALogP 2.49, HBA 4, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): CC1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: IPMHHNBOQSDHJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.48, ALogP 2.85, HBA 4, HBD 0, PSA 62.62, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIKey: QPTDDGXIRQTIBG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.56, ALogP 4.37, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MJTDEIRBPMZZFK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.32, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: QOROZQCNWRCWHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.44, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIKey: BGTOISNUNTZMRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 2.09, HBA 7, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): CSCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
InChIKey: FABMZVZHTDXPLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.37, ALogP 2.75, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: GZQXKSQSVOBOMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.36, ALogP 3.79, HBA 6, HBD 2, PSA 89.55, QED 0.73
Compound (SMILES): CCN(CC)C(=O)CSC(=NC#N)Nc1ccccc1F
InChIKey: PIGQHCMDPZJVGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 2.68, HBA 4, HBD 1, PSA 68.49, QED 0.52
Compound (SMILES): CCOC(=O)C(Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: YHKZOHRPIVLBFT-XHLNEMQHSA-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 587.63, ALogP 4.87, HBA 6, HBD 2, PSA 121.88, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1
InChIKey: GIAJQFGVZXVMHO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.33, ALogP 3.26, HBA 6, HBD 2, PSA 111.96, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2
InChIKey: SZPMPAVNLSACGC-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 301.42, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1F
InChIKey: WFOZWYOYPVTICO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.42, ALogP 3.44, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): Cn1cc(CC(=O)NCCN2CCOCC2)c2ccccc21
InChIKey: PEXRCWHIPZNXAH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.39, ALogP 1.17, HBA 4, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)n(CO)c(=S)n2CO
InChIKey: NZTLPBQUHZVVQN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.31, ALogP 1.47, HBA 6, HBD 2, PSA 59.55, QED 0.81
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: RHOIYUJIVUFNKS-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 477.45, ALogP 2.75, HBA 10, HBD 0, PSA 143.51, QED 0.19
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21
InChIKey: UMZSZKTXFNWUNK-HAVVHWLPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 4.15, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC
InChIKey: PZUSKQAPZIFDNZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.45, ALogP 4.95, HBA 7, HBD 2, PSA 119.74, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N(C)CCc2ccc(OC)c(OC)c2)nc1
InChIKey: FLEQDOYQJNQNEZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.54, ALogP 2.81, HBA 6, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSCCN3CCCCC3)ccc12
InChIKey: GKQOQFXNJFVBLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.48, ALogP 3.7, HBA 5, HBD 0, PSA 42.68, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2N)cc1
InChIKey: YRRWWPPJLYWDES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.41, ALogP 4.13, HBA 6, HBD 1, PSA 86.98, QED 0.57
Compound (SMILES): CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: NLUWZNPJTZQWBI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.45, ALogP 3.06, HBA 5, HBD 2, PSA 108.47, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)N4CCC5(CC4)OCCO5)ccc32)cc1
InChIKey: QANJPAMBIBUEJE-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 393.44, ALogP 3.01, HBA 6, HBD 0, PSA 65.82, QED 0.68
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)c1
InChIKey: RAKXVOOGGFKLMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 3.02, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): Cc1cccc(C2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)c1
InChIKey: ZXQIBROJZVFLES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 4.4, HBA 3, HBD 0, PSA 46.5, QED 0.77
Compound (SMILES): O=C(Oc1ccccc1)c1ccc2nccnc2c1
InChIKey: UEQNCAKZYBRWBL-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 250.26, ALogP 2.85, HBA 4, HBD 0, PSA 52.08, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1
InChIKey: OCIJFLMANKATAR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.45, ALogP 4.19, HBA 6, HBD 0, PSA 52.08, QED 0.5
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1
InChIKey: NDAJURCJZUVTDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.39, ALogP 2.89, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): CC12CCC(C(=O)N(NC(=O)c3cc(Cl)ccc3O)C1=O)C2(C)C
InChIKey: NRQAGOUXTIHAPO-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 350.8, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cc(=O)c3ccccc3o2)n1
InChIKey: OAAIVBHUNJTRDI-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 375.39, ALogP 2.95, HBA 7, HBD 1, PSA 102.91, QED 0.59
Compound (SMILES): Cc1ccccc1CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
InChIKey: DDTVXKTZHCQQEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.51, ALogP 2.69, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)NC2CCCCCCC2)cc1
InChIKey: SWGZCRBXDYUGFP-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 290.41, ALogP 4.32, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YBJNRSZNDOOYKC-PTGBLXJZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 592.7, ALogP 3.75, HBA 12, HBD 0, PSA 102.38, QED 0.29
Compound (SMILES): CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC
InChIKey: JFVQLURMHHUDPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.4, ALogP 2.32, HBA 8, HBD 1, PSA 116.42, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCC2=O)cc1
InChIKey: VINMCECDGAJPIF-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  973 nM (pChEMBL 6.01200008392334)
Descriptors: MW 408.55, ALogP 3.68, HBA 4, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): Cc1cccc(OCC(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)c1
InChIKey: ARPUQGRHGQAJPR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.32, ALogP 0.34, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: OIHJMXPKPRTWFD-BJKOFHAPSA-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 563.5, ALogP 4.11, HBA 6, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccccc1
InChIKey: JXDAVTOPDAOLIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.39, ALogP 3.15, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QIQLONCHSZUNGL-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. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.47, ALogP 1.47, HBA 10, HBD 1, PSA 109.38, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Br)c1
InChIKey: DODQLECYKDZXBS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.82, ALogP 4.46, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: SJSOYOMGDAHJAW-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 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.42, ALogP 4.87, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: STURDXXSYDGEOK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.39, ALogP 0.93, HBA 8, HBD 2, PSA 144.71, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1NCCO
InChIKey: NCXCKWGCRFXRDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.32, ALogP 2.12, HBA 5, HBD 2, PSA 71.45, QED 0.82
Compound (SMILES): CCC(C(=O)NCCC(C)C)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: UGWXAOVNWOEYQZ-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 419.59, ALogP 3.93, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1
InChIKey: FWCLSPHRQFMSIY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.47, ALogP 2.05, HBA 6, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): COc1ccc2nc(Nc3nc(C)c(C(C)=O)s3)sc2c1
InChIKey: HNZGQEGSNWJQGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Fc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1
InChIKey: XQRAEIQJSGHFRC-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 423.5, ALogP 5.04, HBA 4, HBD 1, PSA 49.74, QED 0.44
Compound (SMILES): CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(OC)cc1
InChIKey: CQHVJGXYAUSMDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 4.14, HBA 6, HBD 1, PSA 68.62, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1cccc(O)c1
InChIKey: ZMGAEODXFHOASF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 411.49, ALogP 2.96, HBA 8, HBD 2, PSA 102.16, QED 0.58
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NC4CCCCC4)ccc3c2=O)c(OC)c1
InChIKey: XRVBLCKEFXLQRO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 439.54, ALogP 4.13, HBA 6, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIKey: YJCSMGXTSYXQOG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.36, ALogP 1.52, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): CCc1c(C(=O)NN=C(S)NC2CCCCC2)csc1C
InChIKey: WDFXYJJXPIAKFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.5, ALogP 3.47, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: KBJYOLQNGWRKEL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18159 nM (pChEMBL 4.739999771118164)
Descriptors: MW 384.74, ALogP 4.3, HBA 7, HBD 1, PSA 124.3, QED 0.41
Compound (SMILES): COCCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: RXMQNBQQOSKTDD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.49, ALogP 2, HBA 5, HBD 2, PSA 98.49, QED 0.54
Compound (SMILES): CN(CC(=O)O)Cc1nc2ccccc2[nH]1.Cl
InChIKey: SAOYDBSPZBUMDH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11637 nM (pChEMBL 4.934000015258789)
Descriptors: MW 219.24, ALogP 1.08, HBA 3, HBD 2, PSA 69.22, QED 0.81
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: QLAQIPQRXHAHPC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.53, ALogP 4.43, HBA 6, HBD 0, PSA 54.9, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1
InChIKey: RSARICLQRSHYRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 2.63, HBA 5, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIKey: PSVWNBRGAAUGSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.55, ALogP 3.55, HBA 6, HBD 0, PSA 76.15, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccco1)NCCCN1CCOCC1
InChIKey: ZKGNPZIJJMSWFO-SNAWJCMRSA-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 264.32, ALogP 1.13, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): NC(=S)N(c1ccccc1)c1ccccc1
InChIKey: FPZXQVCYHDMIIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.32, ALogP 3.07, HBA 1, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Fc1ccccc1OCCSc1nc2ccccc2o1
InChIKey: NNBSYRBWBWXGLN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.33, ALogP 4.14, HBA 4, HBD 0, PSA 35.26, QED 0.52
Compound (SMILES): O=C(CSc1nnnn1C1CC2CCC1C2)Nc1ccnc2ccccc12
InChIKey: XHARTEHOSRSMSF-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.48, ALogP 3.31, HBA 7, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: NDDSGZLMPWVNAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.53, ALogP 2.99, HBA 8, HBD 1, PSA 97.03, QED 0.52
Compound (SMILES): O=C(CSc1nc[nH]n1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: ZBGSGYMGYYFAAH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.53, ALogP 2.86, HBA 7, HBD 1, PSA 90.9, QED 0.49
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N(C(=O)c3cnccn3)C(C(=O)NC3CCCCC3)c3cccs3)cc2)C1
InChIKey: YWZQIEPJQIDEQV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 581.76, ALogP 4.8, HBA 7, HBD 1, PSA 112.57, QED 0.41
Compound (SMILES): S=C(Nc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SBOGUIARLJYKSM-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 377.31, ALogP 3.36, HBA 3, HBD 1, PSA 31.4, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: KXYHGHLPVRVVGI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.39, ALogP 4.57, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): Br.N=c1n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl
InChIKey: SGNCYFSEHSGCCH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.76, ALogP 2.71, HBA 4, HBD 2, PSA 71.01, QED 0.78
Compound (SMILES): CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1
InChIKey: UHCQGHHKCJGMBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.45, ALogP 3.52, HBA 7, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: JCJHHZOUUMOUNH-PXMDEAMVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.51, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1
InChIKey: SOFIZYLXPATMLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen 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 431.49, ALogP 4.31, HBA 5, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21
InChIKey: POIOHLGVMZIVHW-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 273.77, ALogP 3.32, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)Cn2ncn3cccc3c2=O)cc1
InChIKey: JNGFAZVIVURUQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.33, ALogP 0.82, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)CN(C(C)(C)C)CN2C(=O)c1ccccc1
InChIKey: SXYXUQICKPCZID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.48, ALogP 4.58, HBA 3, HBD 0, PSA 23.55, QED 0.76