lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)no2)cc1
InChIKey: PEWXXEBVFHJXDJ-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 453.54, ALogP 4.9, HBA 5, HBD 0, PSA 58.81, QED 0.42
Compound (SMILES): CCCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIKey: BBEFNUSKMKTRBH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.32, ALogP 2, HBA 5, HBD 0, PSA 73.41, QED 0.62
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4OC)CC3)n2)c1
InChIKey: GVQCPEFOZZJDSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: BMMOZNUVZHWMAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 2.74, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1
InChIKey: OPFQGNZXDOMAQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.43, ALogP 3.1, HBA 8, HBD 2, PSA 114.42, QED 0.43
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
InChIKey: KQWSFSCGHQOOKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.46, ALogP 3.74, HBA 4, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1.CN(C)C=O
InChIKey: NCBSSUSHDAHZLI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.53
Compound (SMILES): O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1
InChIKey: OEVJPMIWESOQHV-CSKARUKUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.72, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: KSNOVLSZWJCBKN-QGOAFFKASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.47, ALogP 2.33, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(CC(N)=O)n2)cc1
InChIKey: JDEGGWYONJJVEJ-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 232.31, ALogP 2.15, HBA 3, HBD 1, PSA 55.98, QED 0.88
Compound (SMILES): CSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: XZIYGIHBIYCJCD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.44, ALogP 3.4, HBA 7, HBD 1, PSA 105.51, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)N1C(=O)CC(OCC(=O)O)C3C4CC5(CCN5C(=O)C4=O)C2C31
InChIKey: RXLPSBUAFKMRNI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.45, ALogP 0.57, HBA 7, HBD 1, PSA 122.68, QED 0.64
Compound (SMILES): CC1CCCc2sc3ncn(N)c(=N)c3c21
InChIKey: XFFCZJBDIAJZCY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.33, ALogP 1.73, HBA 5, HBD 2, PSA 67.69, QED 0.68
Compound (SMILES): CCCC/C(O)=C/c1nc2ccccc2nc1O
InChIKey: KZJDYOMMBBPATQ-KTKRTIGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.29, ALogP 3.42, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): CCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC
InChIKey: MUSWGUJDGYZRMQ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 2.5, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): Cc1cc(C)n(C(=O)CCCCCCCCC(=O)n2nc(C)cc2C)n1
InChIKey: DGGVAGBSVYVLOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.49, ALogP 4.41, HBA 6, HBD 0, PSA 69.78, QED 0.62
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: OFMNHUBFONWQLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 3.74, HBA 9, HBD 0, PSA 79.01, QED 0.32
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CJAPLQBDTGDEPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.94, ALogP 2.98, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C(=O)N1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: LEKWUAIEPXINPK-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.33, ALogP 1.68, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC(=O)NNc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIKey: HCQCCVCGQXHEPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.35, ALogP 2.23, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): Cc1ccc(C)c(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)c1
InChIKey: BBRHEBPELPAWKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.35, ALogP 2.7, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1
InChIKey: HMNDTWGMDYIPIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.4, ALogP 2.08, HBA 7, HBD 2, PSA 110.28, QED 0.86
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1
InChIKey: VNRXRSLCHAZSDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 1.45, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccs4)ccc3n2)CC1
InChIKey: IQNAWOZPXCRDHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC(=O)Oc1cc2c(cc1Cl)C1(CC(c3ccccc3Cl)O2)CC(C)(C)N=C(S)N1
InChIKey: HSOCGWRKFWFHGR-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 465.4, ALogP 5.7, HBA 5, HBD 2, PSA 59.92, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1N1CCCC1
InChIKey: PCFIAEPLZXEPFK-RAXLEYEMSA-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 301.42, ALogP 2.28, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3sc(C#N)c(N)n3c(=O)c2C#N)cc1
InChIKey: PVDODKMMGSAHCI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 307.34, ALogP 2.06, HBA 7, HBD 1, PSA 107.97, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(C2CCC2)CC1
InChIKey: GECBTYGBJATYFD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.45, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)OCC)CC3)ccc12
InChIKey: DMIMJLSBGBBFPJ-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 459.5, ALogP 1.63, HBA 8, HBD 0, PSA 107.38, QED 0.58
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C)c2ccccc12
InChIKey: LDXSNVKQYCIAAK-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.38, ALogP 3.98, HBA 3, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1
InChIKey: RWYMREXCILLWJQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.56, ALogP 0.86, HBA 6, HBD 0, PSA 107.54, QED 0.64
Compound (SMILES): C=CCNC(=O)c1onc(CSc2cc(C)ccc2C)c1C(=O)O
InChIKey: RXLJJIBTHJGACO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.41, ALogP 3.2, HBA 5, HBD 2, PSA 92.43, QED 0.59
Compound (SMILES): CC(O)CNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: HHWOIEKZSAJBGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.36, ALogP 2.7, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1
InChIKey: FKCAUMCZUBTOGY-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 3622 nM (pChEMBL 5.440000057220459)
Descriptors: MW 420.47, ALogP 3.48, HBA 6, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1
InChIKey: CJUOVOSFUZHXRW-LCYFTJDESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.25, ALogP 3.11, HBA 4, HBD 2, PSA 85.84, QED 0.54
Compound (SMILES): CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1
InChIKey: OKOFZZBMDCWCAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.85, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(CC(=O)NC2CCc3ccccc32)n1
InChIKey: DFMBDJILJBSEOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.43, ALogP 2.72, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)c(OC)c(OC)c4)cc3N)cc2c1C
InChIKey: YPIRBKINHZUVCZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.54, ALogP 3.63, HBA 11, HBD 1, PSA 145.11, QED 0.35
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccccc1C)OCO2
InChIKey: NZURDJWFOKUAKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.35, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccc(N(NC(=O)C(O)(c2ccccc2)c2ccccc2)C(=O)CCl)cc1
InChIKey: UUKQACYZIYDMIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.89, ALogP 3.53, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1ccco1
InChIKey: CFGJVNORMJDLID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 3.48, HBA 3, HBD 1, PSA 72.07, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O
InChIKey: BIAXDIHWWIGRNN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 4.9, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: PFIGCXLRAWKJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.83, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCC(=O)Nc1nc(C)c(C(=O)N2CCCCC2)s1
InChIKey: QXYOPOBEQNQGPJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.38, ALogP 2.43, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C
InChIKey: JXVDZIZVOJRPHW-WOJGMQOQSA-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 395.46, ALogP 3.61, HBA 6, HBD 1, PSA 93.35, QED 0.42
Compound (SMILES): O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1
InChIKey: RXJJXWRZJDQNAJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XTVNYVWMSJMVGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.29, ALogP 2.32, HBA 4, HBD 1, PSA 82.53, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: VUQKOJNPWJBCBA-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 433.48, ALogP 4.53, HBA 5, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCc2ccccc21
InChIKey: VNXRYQGUOXLTPJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.46, ALogP 2.49, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): COC(=O)c1sc2nc(SCc3ccccc3C)n(N)c(=O)c2c1C
InChIKey: GCYNSTIQWLSYFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.48, ALogP 2.87, HBA 8, HBD 1, PSA 87.21, QED 0.33
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)o1
InChIKey: CQLQTMCWHVZRCO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 4.21, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21
InChIKey: ZJMFZQMDKZNHDK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.54, ALogP 3.78, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIKey: AXSCQPOFAKFXEH-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 298.34, ALogP 2.15, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: DEJNNAROGRRGFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.31, ALogP 1.33, HBA 9, HBD 3, PSA 135.33, QED 0.49
Compound (SMILES): CC(C)(COCC1CO1)COCC1CO1
InChIKey: KUAUJXBLDYVELT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.28, ALogP 0.84, HBA 4, HBD 0, PSA 43.52, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: OMTUPVXTYHBRFF-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 337.4, ALogP 3.98, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): C/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: FEDPSLICFOUGTJ-JQIJEIRASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 2.23, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: SKGADZYZDPINCO-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 428.56, ALogP 3.41, HBA 8, HBD 1, PSA 99.16, QED 0.41
Compound (SMILES): O=C(CCCCCNc1nc(S)nc2ccccc12)NCc1ccccc1Cl
InChIKey: GUOYPKKMJAOWHT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.96, ALogP 4.86, HBA 5, HBD 3, PSA 66.91, QED 0.27
Compound (SMILES): c1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1
InChIKey: PFCZWSUYQWSCDQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 5.37, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1
InChIKey: CSZFJKLNCKEZQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 586.45 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.37, ALogP 2.02, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1
InChIKey: HSZHUJJVMHIWFB-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  9880 nM (pChEMBL 5.005000114440918)
Descriptors: MW 469.52, ALogP 4.13, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1
InChIKey: AAISUDVSXFOHOW-LFIBNONCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 30678 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.4, ALogP 2.93, HBA 4, HBD 1, PSA 83.01, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: VXQXZJOVTNWPRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.49, ALogP 3.93, HBA 7, HBD 1, PSA 89.47, QED 0.48
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccc(OC)cc2)c1=S
InChIKey: ZBCZNUFYQXRIOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.91, ALogP 4.4, HBA 6, HBD 1, PSA 61.08, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1
InChIKey: QEWUDAKCWIEESB-FNORWQNLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.26, ALogP 2.16, HBA 8, HBD 0, PSA 97.36, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21
InChIKey: DTHZZOGDKUZVBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.42, ALogP 3.67, HBA 8, HBD 0, PSA 83.04, QED 0.39
Compound (SMILES): CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: WHCXODUYXLVMBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 2.95, HBA 6, HBD 2, PSA 93.46, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: UVCKURUCWKNDIH-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 310.15, ALogP 2.69, HBA 3, HBD 1, PSA 59.31, QED 0.87
Compound (SMILES): CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: RVAPNDUMNSVSIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 4.34, HBA 7, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): CC1CCCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: PEZYJNJGAPZDOZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.41, ALogP 2.92, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIKey: MGZWLXSSVYYBCV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIKey: NSTLWHSMPLBQQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.36, ALogP 2.45, HBA 6, HBD 1, PSA 118.05, QED 0.67
Compound (SMILES): Oc1c2nc3ccc(Br)cc3c-2ncn1Cc1ccncc1
InChIKey: YPBOYVASGIJXNR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.2, ALogP 3.45, HBA 5, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)CC(c2ccccc2)CC1=O
InChIKey: PIMXPLHXYJVPML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.55, ALogP 5.38, HBA 3, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C
InChIKey: YMFIYBFATICNAE-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 258.36, ALogP 3.57, HBA 3, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CC(=O)OCC#CCSc1nc2ccccc2n1C
InChIKey: GLZKLUVUZDSCHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.35, ALogP 2.23, HBA 5, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)s2)csc1N
InChIKey: OCXFDSDTIGSDOV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 35365 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.38, ALogP 3.54, HBA 5, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1cccc2ccccc12
InChIKey: WATNGZSJWREJMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 1.53, HBA 7, HBD 1, PSA 90.33, QED 0.69
Compound (SMILES): COc1cc(Nc2c3ccccc3nc3ccccc23)cc(OC)c1OC
InChIKey: USPZQLNIMWQTEE-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.41, ALogP 5.16, HBA 5, HBD 1, PSA 52.61, QED 0.5
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: JBWCCPPNZATTAP-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.52, ALogP 2.94, HBA 5, HBD 2, PSA 93.73, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCCC2)cc1
InChIKey: SGNGAAAZVBXVGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.48, ALogP 3.83, HBA 4, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1COc1ccccc1Cl
InChIKey: JCXZPOKVGCJMCQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2cccc2)cc1
InChIKey: GSQMGMGFFHBSBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 2.16, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1Cl
InChIKey: BMIWNNPUUWTWJJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.31, ALogP 4.22, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: QMEDCVHXKLSJFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 363.4, ALogP 2.36, HBA 5, HBD 3, PSA 105.76, QED 0.76
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YHRBUEORUCZJRZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.44, ALogP 3.77, HBA 7, HBD 0, PSA 90.92, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: OJALGCRYGRRSHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.35, ALogP 0.57, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(F)cc3)n2)c1
InChIKey: OSHMKMYQYWGHJY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cc1nc(NC(=O)C2CCCCC2)sc1C
InChIKey: ONHVSTCBBDWPOI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.36, ALogP 3.28, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
InChIKey: HHHKLXMFVXBOOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1
InChIKey: NEWGYHZWONDJLW-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 406.46, ALogP 1.3, HBA 7, HBD 2, PSA 107.38, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1
InChIKey: UXCJRWKSACWOHQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59