lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c(OC)c1
InChIKey: YSXSBXUKBRXUFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.43, ALogP 4.67, HBA 5, HBD 1, PSA 74.84, QED 0.86
Compound (SMILES): CC(C)CCSc1nc(N)c(C#N)cc1C#N
InChIKey: TWBVQIJUXSQGLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.34, ALogP 2.55, HBA 5, HBD 1, PSA 86.49, QED 0.82
Compound (SMILES): O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
InChIKey: KJHAFNACRKXWKR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.35, ALogP 5.01, HBA 5, HBD 0, PSA 60.65, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)cc1
InChIKey: GSEDQFXQKGMLBN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 73670 nM (pChEMBL 4.130000114440918)
Descriptors: MW 504.61, ALogP 5.28, HBA 7, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): N#C/C(=C\c1coc2ccc(O)cc2c1=O)C(=O)Nc1nc2ccccc2s1
InChIKey: GADKWXHYPZMQRZ-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.39, ALogP 3.65, HBA 7, HBD 2, PSA 116.22, QED 0.41
Compound (SMILES): COc1ccccc1OCc1nc2ccccc2s1
InChIKey: BZADLXPTZDLTQM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.34, ALogP 3.88, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1
InChIKey: UOTVXESFOKDREJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.87, ALogP 3.75, HBA 6, HBD 0, PSA 89.18, QED 0.57
Compound (SMILES): CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(-c3ccco3)c2CO1
InChIKey: UVTNBDZSSVYPBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 4.81, HBA 5, HBD 1, PSA 71.08, QED 0.86
Compound (SMILES): COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: PPFSIISDLIQSBY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5477 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.32, ALogP 5.65, HBA 4, HBD 0, PSA 41.9, QED 0.51
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC
InChIKey: DNYVQIAEDKAFGE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.41, ALogP 1.74, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIKey: GDHHNKUNAYRGOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.27, ALogP 2.31, HBA 6, HBD 1, PSA 119.52, QED 0.52
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)nc3ccccn23)c1
InChIKey: HXPLNKYGQPETFS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.55, ALogP 5.14, HBA 6, HBD 0, PSA 47.59, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: RHULFKZWEXZETA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.83, ALogP 3.57, HBA 4, HBD 0, PSA 49.62, QED 0.61
Compound (SMILES): CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: KMQIYGBEGPWIJH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIKey: KIWJGDMDRPTPRV-QNGOZBTKSA-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 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41
Compound (SMILES): CC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: NQYBRPGFHNSPPI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.31, ALogP 3.82, HBA 3, HBD 1, PSA 48.71, QED 0.88
Compound (SMILES): c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12
InChIKey: DLYZCGSZIJESRN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.29, ALogP 2.14, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: QCDJENTUMCYGBV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 412.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 498.56, ALogP 3.82, HBA 8, HBD 4, PSA 150.42, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2ccc(Br)cc12
InChIKey: VZDLAFDUFKJDIJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.35, ALogP 5.74, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1
InChIKey: ZYNZRUUDUQVLNF-CMDGGOBGSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 283.72, ALogP 3.96, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: RKQANLPLHCTTLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1
InChIKey: JVWCJSXOEPZABB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.42, ALogP 3.99, HBA 6, HBD 1, PSA 79.67, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: ZCVMZKJUMQLWFI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 2.91, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(NCc3ccccc3)nc2c1
InChIKey: MAXFHYBKADLJQE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.31, ALogP 3.48, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: MQEIINXDSUUUBD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.81, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=c1sc(N2CCN(c3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: QDQUILKGBOPZRZ-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 347.44, ALogP 3.18, HBA 6, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: FKLCSZODYQCFMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 2.49, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
InChIKey: IUAXNJRDRINNMZ-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83294 nM (pChEMBL 4.078999996185303)
Descriptors: MW 318.36, ALogP 1.75, HBA 7, HBD 3, PSA 122.71, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MWOGFXQEYSUZBC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3746 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.36, ALogP 4.67, HBA 3, HBD 2, PSA 84.27, QED 0.64
Compound (SMILES): CCCCc1ccc(NC(=O)CSCc2cc(O)[nH]n2)cc1
InChIKey: SNJFYWSESAJACX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 319.43, ALogP 3.33, HBA 4, HBD 3, PSA 78.01, QED 0.7
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIKey: LGDNRRBGLSOJJM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.5, ALogP 4.9, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1
InChIKey: ZEMLDKXFPNBFGA-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 349.35, ALogP 1.23, HBA 8, HBD 0, PSA 92.66, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: FLXKCXSIGNTYBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.39, ALogP 4.64, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1
InChIKey: ALEQVUTZIWCFDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.54, ALogP 2.81, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21
InChIKey: HAJCTAMPTMYTJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.54, ALogP 3.41, HBA 5, HBD 0, PSA 64.31, QED 0.64
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MELGGDOYSMRBGA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 267.74, ALogP 3.44, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: BLLXAFQWCMYQSK-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 350.4, ALogP 3.54, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccccc1
InChIKey: NWSZLNODSFJNIH-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.54, ALogP 4.08, HBA 5, HBD 4, PSA 96.94, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12
InChIKey: NYSBKDYDLJWGPN-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 272.69, ALogP 4.02, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1cc(-n2ncc(Cl)c(Cl)c2=O)ncn1
InChIKey: COKVDHDTHNXNNV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.18, ALogP 3.43, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1
InChIKey: SMCCOZVCDNTTQK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.33, ALogP 5.52, HBA 6, HBD 0, PSA 78.34, QED 0.43
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: RIXIQBVYVSLIRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.96, ALogP 3.76, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(CCN1CCOCC1)Cc1cccc(Cl)c1
InChIKey: RMOYDWFXHRZZOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.33, ALogP 4.36, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1ccc(C2Oc3ccccc3C3=C2C(c2cccs2)n2ncnc2N3)cc1
InChIKey: LQQXZIJRHRFAGZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.49, ALogP 5.21, HBA 6, HBD 1, PSA 51.97, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)NCc2ccco2)c2ccccc2n1
InChIKey: PDZLTDLPVQRUCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 355.46, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(C#N)c3nc4ccccc4nc3n2c1
InChIKey: LYQCYHWWVHIHES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.41, ALogP 4.47, HBA 5, HBD 1, PSA 83.08, QED 0.49
Compound (SMILES): Fc1ccc(N=C(S)Nc2ccc(F)c(Cl)c2)cc1Cl
InChIKey: HUHMCKZAVYOKLH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.19, ALogP 5.3, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): COc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIKey: RJQYIQVBRAQWTE-BMRADRMJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.67, ALogP 4.84, HBA 7, HBD 1, PSA 95.11, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
InChIKey: OIWQLSMNVRMWRN-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 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.28, ALogP 2.55, HBA 4, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: IIIUFKZCGHUVEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.54, ALogP 4.9, HBA 7, HBD 1, PSA 91.91, QED 0.65
Compound (SMILES): CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: OHVZATQYKCQODE-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 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc3ncnc(N)c23)cc1
InChIKey: GNOZTUOADYKOFQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 177.87 nM (pChEMBL 6.75)
Descriptors: MW 330.37, ALogP 4.39, HBA 4, HBD 1, PSA 64.69, QED 0.59
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: SCFUXYGOTDGMAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67502 nM (pChEMBL 4.171000003814697)
Descriptors: MW 449.65, ALogP 4.88, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1cccs1
InChIKey: HWDJEXQWGYZWTD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.37, ALogP 3.6, HBA 4, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1
InChIKey: NXHUITDSVPREHK-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 466.61, ALogP 4.73, HBA 9, HBD 1, PSA 89.19, QED 0.36
Compound (SMILES): Cc1ccc(C)n1-c1cccc(N)c1
InChIKey: PFZUTDHSWLXVSZ-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 186.26, ALogP 2.68, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12
InChIKey: ZLMWZCABIHEKBN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.35, ALogP 2.26, HBA 6, HBD 1, PSA 64.34, QED 0.74
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1
InChIKey: LPXCOMLUCKRTLY-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.64, ALogP 3.83, HBA 7, HBD 1, PSA 79.8, QED 0.47
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)s1
InChIKey: URSLKGGFCHETNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.94, ALogP 5.46, HBA 4, HBD 2, PSA 81.42, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(=O)OC)cc4)CC3)cc21
InChIKey: IYULWAWZSYJCLE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 532.55, ALogP 2.55, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1O
InChIKey: JMYORYBWIOHASB-WLRTZDKTSA-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 423.49, ALogP 4.41, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): COc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1F
InChIKey: RXBHPCCMVMOPSL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.35, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCn2c(C)cc3ccccc32)cc1
InChIKey: CMLQQCUNBFJMRY-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.44, ALogP 3.24, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
InChIKey: KFNCHTJWNOXPSD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.24, ALogP 3.22, HBA 6, HBD 2, PSA 105.57, QED 0.81
Compound (SMILES): COc1ccccc1COC(=O)N/C=C/c1ccco1
InChIKey: AEECDIOZTOFIRR-CMDGGOBGSA-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 273.29, ALogP 3.19, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: JQCCEOZOSDSBCD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.96, ALogP 4.45, HBA 6, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: MVDYHKVSSGAAOI-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 292.36, ALogP 3.62, HBA 5, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)C)C2.Cl
InChIKey: DRXXNHVPDYGFPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 4.03, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2cccc(CC)c2)c1Cl
InChIKey: ROSQYUUJPOEYED-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.81, ALogP 3.84, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCOC(=O)NC1(NCC(C)C)Oc2ccccc2O1
InChIKey: ACWMABGTSUPEQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.32, ALogP 2.06, HBA 5, HBD 2, PSA 68.82, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: WALNSSCBFZGRAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.8, ALogP 4.41, HBA 1, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc3oc(O)cc(C)c2-3)cc1
InChIKey: CIVRSPQZUVONFJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 256.26, ALogP 2.86, HBA 5, HBD 1, PSA 68.38, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)NCCSCc1ccco1
InChIKey: QULWCMVQWPZWLT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.37, ALogP 2.71, HBA 4, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1cccc(Br)c1
InChIKey: RXVFDTUMGMCGSZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 501.38, ALogP 4.83, HBA 3, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: YDPMXZQJQYSRJX-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 424.89, ALogP 5.22, HBA 5, HBD 1, PSA 92.13, QED 0.34
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccc(F)cc1
InChIKey: YCUAREVJXGUQIY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.25, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C(=S)N2CCOCC2)cc1
InChIKey: JRKMHEKLMQFLCG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.33, ALogP 1.48, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: WSBQCJPRFHXMGA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.42, ALogP 3.5, HBA 8, HBD 1, PSA 125.93, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4C3[C@H]2[N+](=O)[O-])cc1
InChIKey: BXQZNEAZIRJQPO-CNTOOOFYSA-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 427.46, ALogP 4.08, HBA 6, HBD 0, PSA 85.04, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O
InChIKey: NDTCSQAAJUOCJC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.58, ALogP 4.83, HBA 8, HBD 2, PSA 92.93, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIKey: BTDMZDZRYCCYAD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.35, ALogP 3.48, HBA 6, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1
InChIKey: COFMYJWNXSFLKQ-QIROLCGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 482.58, ALogP 4.66, HBA 6, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCOc3ccccc3Cl)CC2)cc1
InChIKey: YJTVMCIYXDRSDA-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 451.98, ALogP 3.07, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=C1c2ccccc2-c2onc3c(Oc4ccccc4)cc(O)c1c23
InChIKey: VFFLRXLCOBABIU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.31, ALogP 4.54, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: NOLJZXYTEIQJEW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.55, ALogP 4, HBA 7, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
InChIKey: DSFILYOSYSWMOU-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 448.28, ALogP 4.39, HBA 4, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCOCC1
InChIKey: IGFBDKJOVWCRIR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.72, ALogP 2.47, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: WITMKAFPMXVFNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.14, HBA 5, HBD 1, PSA 81.91, QED 0.78
Compound (SMILES): Cc1cccc(CSc2cccc3cccnc23)c1
InChIKey: ITYHSNAOBNKVNB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.38, ALogP 4.84, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl
InChIKey: DFTATZQBDBNHLQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.67, ALogP 2.4, HBA 3, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1
InChIKey: GMJFNNNSNDVVLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 5.21, HBA 6, HBD 0, PSA 74.97, QED 0.34