lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CCCC2)cc1
InChIKey: XTLVEAFDMSTSJU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 5.71, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIKey: JYZGTYPWUNFLRA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.42, ALogP 3.68, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1cccc(F)c1
InChIKey: LYNAODSMKSPYCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.43, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): Cc1ccsc1CN(C)C(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: YHNDHJVUMARXRW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.51, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC2)s1)NCc1ccccc1Cl
InChIKey: OYZLWPCCMFZWCL-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 = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 382.9, ALogP 2.95, HBA 6, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: RKLFXNKDIQRATO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.46, ALogP 3.47, HBA 3, HBD 2, PSA 47.61, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)c1OC
InChIKey: PDEDOUDWJPTXDD-RVDMUPIBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.5, ALogP 3.23, HBA 7, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CCCc1nn(C(C)=O)c2c1C(=O)CC(C)(C)C2
InChIKey: GHSWDPJKTAZHCX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 2.65, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: MTVBOIXLVZSREL-WEVVVXLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.34, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: NOWQTGPYUUYCKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.42, ALogP 2.85, HBA 6, HBD 1, PSA 89.77, QED 0.6
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: MJMOHJSPVSETBC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 3.88, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: MPJPJLPEGLZYKV-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 405.48, ALogP 2.11, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C
InChIKey: FLXHRQYHCUMKFV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.49, ALogP 4.99, HBA 6, HBD 0, PSA 51.96, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: RWAFOPJEVUGHSV-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 363.46, ALogP 2.38, HBA 6, HBD 0, PSA 71.86, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCCNC(=O)Cn2nnnc2CN2C[C@@H](C)O[C@@H](C)C2)n1
InChIKey: VTRPJWFEOOSVTR-IYBDPMFKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.49, ALogP 0.3, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): O=C(NC(=S)NCc1ccco1)c1ccc(Br)cc1
InChIKey: YOQFOGHAEAFQQB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.21, ALogP 2.85, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3ccco3)nc2c1
InChIKey: XSCYEDZZLMZICK-WQLSENKSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.26, ALogP 3.15, HBA 5, HBD 1, PSA 76.47, QED 0.72
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1cccs1
InChIKey: CXDUWZWIBRRFLV-XYOKQWHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.8, ALogP 3.06, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(CSc1nnnn1-c1ccccc1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZYNJJKYBJRQZME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.6, ALogP 0.58, HBA 12, HBD 1, PSA 122.76, QED 0.37
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(Cl)c1
InChIKey: FPIYFFSQZMMSAH-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 369.83, ALogP 4.76, HBA 5, HBD 1, PSA 68.02, QED 0.41
Compound (SMILES): Cc1cc2nc(S)[nH]c2cc1C
InChIKey: CKUXMYYDAQIJRQ-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 178.26, ALogP 2.47, HBA 2, HBD 2, PSA 28.68, QED 0.6
Compound (SMILES): CCCN1C(=O)SC(CC(=O)Nc2cccc3ccccc23)C1=O
InChIKey: MNPMZUIFIBBHAA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.42, ALogP 3.64, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: JWCWFMIDUMLHSY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.46, ALogP 4.19, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: WSCAIQRWFQVDTO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.49, ALogP 4.6, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCn2cccc2C1c1ccc(Br)cc1
InChIKey: YZQXHNLSVXWBKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.22, ALogP 4.81, HBA 3, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): O=C(NC1CC1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: CLKGDEZKXYNPPL-SIKLNZKXSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 385.5, ALogP 3.8, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: MROAMJHAKVEPGN-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 412.88, ALogP 2.51, HBA 6, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1
InChIKey: FKSUXNIVSDBFES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.42, ALogP 4.17, HBA 6, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O
InChIKey: MDRRMPWFIYPIDC-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.41, ALogP 2.36, HBA 6, HBD 1, PSA 82.45, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCc2ccccc21
InChIKey: AGFMCRQYCDIVNO-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.34, ALogP 3.35, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CC(=O)NN=C1CCCCCC1)NCc1cccnc1
InChIKey: CGKVJOMYBHIHGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.38, ALogP 1.91, HBA 4, HBD 2, PSA 83.45, QED 0.49
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCCCCC1
InChIKey: FATYVKUBSAPMRH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.41, ALogP 3.31, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2cccs2)cc1
InChIKey: ADTLBIFDNHMORY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 4.75, HBA 4, HBD 0, PSA 41.9, QED 0.67
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: PHOJNFUYKCGQRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 2.82, HBA 7, HBD 1, PSA 77.24, QED 0.45
Compound (SMILES): COc1ccccc1CNC(=O)c1cnc2ccccn2c1=O
InChIKey: BCTYZCCBCWNJNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.33, ALogP 1.63, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3ccc(F)cc3)cc12
InChIKey: DPPGCIMOIXRVJI-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 363.44, ALogP 4.92, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)ccc1Cl
InChIKey: JDJSNVVNQILFRL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CC1(C)C(=O)C=C[C@@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@]312
InChIKey: HCEYJYMNIQHPPK-WKJNMVSGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: OQHJSOSZNUBMCF-SFQUDFHCSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  24260 nM (pChEMBL 4.614999771118164)
Descriptors: MW 374.35, ALogP 3.11, HBA 4, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)oc1ccccc12
InChIKey: KFSSTEOXUYQRGK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.59, ALogP 3.85, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N
InChIKey: JKXOSLJLEBNRBI-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.71, ALogP 3.54, HBA 4, HBD 0, PSA 53.06, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C(c2c(O)nc(SC)nc2O)c2c(O)nc(SC)nc2O)c1
InChIKey: PRMHTWMZDHYMIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.53, ALogP 2.73, HBA 12, HBD 4, PSA 150.94, QED 0.3
Compound (SMILES): Brc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1
InChIKey: ZSALUKYTQZEOID-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.32, ALogP 5.05, HBA 7, HBD 1, PSA 73.57, QED 0.39
Compound (SMILES): CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: MLCOUDSAHVZGSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.96, ALogP 4.01, HBA 9, HBD 1, PSA 84.87, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: MLYOBWPUGSNSOV-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 425.87, ALogP 5.33, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): CCC(=O)NCCc1sc2nc(-c3ccc(OC)cc3)nn2c1C
InChIKey: MZGSVBQPQPVPGL-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.84, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): O=C(N/C(C(=O)N1CCOCC1)=C(\Sc1ncccn1)c1ccccc1)c1ccccc1
InChIKey: ZMBOXTHYDNSRNP-MRCUWXFGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.53, ALogP 3.23, HBA 6, HBD 1, PSA 84.42, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)cc1OC
InChIKey: RGUXHNJZDGMYSF-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 419.84, ALogP 3.44, HBA 6, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: RPXAGJLSHZTZAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.33, ALogP 0.58, HBA 6, HBD 2, PSA 104.58, QED 0.28
Compound (SMILES): CCCCSc1nnc(-c2ccc(NC(=O)CC)cc2)n1C
InChIKey: AOVNGXSCXXBTBL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.45, ALogP 3.72, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1OCC
InChIKey: APLLAFAIZXOIOV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.41, ALogP 3.33, HBA 4, HBD 1, PSA 71.35, QED 0.8
Compound (SMILES): COc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1
InChIKey: DEDBECRSZKGNQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.35, ALogP 2.66, HBA 6, HBD 1, PSA 101.78, QED 0.5
Compound (SMILES): Cc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1
InChIKey: SFTUROBOXVSXCX-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 270.25, ALogP 2.34, HBA 6, HBD 1, PSA 94.08, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1
InChIKey: ZWVHFEIJZXCZBI-INIZCTEOSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.55, ALogP 4.43, HBA 7, HBD 1, PSA 97.56, QED 0.67
Compound (SMILES): COc1ccccc1C(CCNS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIKey: XNXAQQDNYMTRES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.49, ALogP 4.1, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CCOC(=O)C(C)Oc1ccc2c(CC)cc(=O)oc2c1C
InChIKey: MAUARNLUDJTUHZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.34, ALogP 2.99, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1
InChIKey: LGOSHSYKYAALMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.49, ALogP 4.71, HBA 6, HBD 1, PSA 96.26, QED 0.43
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCC3CCCO3)cn2)C1
InChIKey: ROVABHUWASKKJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.41, ALogP 2.23, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C
InChIKey: HWTSMTATHQCVGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.47, ALogP 2.9, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
InChIKey: QFEHYTVKEKLZAN-DSIZIARHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nncs2)sc2c1CCCCC2
InChIKey: RNTLRNTTWCPRGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.52, ALogP 3.39, HBA 8, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)(C)C)oc2C)cc1
InChIKey: ZIYZVZAQZMUPNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 4.15, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XCKMVXFUJNWDRX-IQGXZWDMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 674.7, ALogP 5.89, HBA 6, HBD 0, PSA 84.74, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1
InChIKey: PGYGIBZHSCMWLV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.44, ALogP 2.31, HBA 8, HBD 1, PSA 102.66, QED 0.5
Compound (SMILES): CCNc1nc(C)cc(COC)c1C#N
InChIKey: AFKRJIMQUGNUQS-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 205.26, ALogP 1.84, HBA 4, HBD 1, PSA 57.94, QED 0.81
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4c(c3)OCO4)c12
InChIKey: TTWDAOGBFIRZMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.42, ALogP 2.76, HBA 10, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: AOSLPJHUFGVJJP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 297.44, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: WIIYMCZEIHPITH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.44, ALogP 4.4, HBA 5, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)C1
InChIKey: VORWJVBOKJHWBG-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.52, ALogP 3.96, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)c1.Cl
InChIKey: VKVPJEFJNMSJIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CCc1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: UDOGOWDHYLQKJK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7863.52 nM (pChEMBL 5.104000091552734)
Descriptors: MW 290.48, ALogP 4.52, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: UYPSPKBFQGDEIZ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.93, ALogP 4.42, HBA 7, HBD 0, PSA 74.08, QED 0.33
Compound (SMILES): CCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: ZLQSLODYVJXPSC-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 350.42, ALogP 3.95, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: SLRWNXGUOLITNE-SQGPQFPESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.29, ALogP 4.12, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: SCSTZSAJYDOXKQ-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 423.47, ALogP 2.43, HBA 6, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): Cn1ncc2c1ncn1c(-c3ccccc3)nnc21
InChIKey: RWZHGTLWYXQZEM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 1.68, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1
InChIKey: VQJMKMNSALPUBX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 479.63, ALogP 4.56, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CCOC(=O)c1sc2nc(SCC(=O)N(CC)CC)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIKey: IBGHXIPPWNORGZ-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 508.67, ALogP 2.92, HBA 9, HBD 0, PSA 101.81, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC
InChIKey: RYGXXAJZENWZGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.96, ALogP 2.42, HBA 7, HBD 0, PSA 94.61, QED 0.57
Compound (SMILES): Cc1cc(Br)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIKey: RQVSVLIKFBPGMS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.24, ALogP 3.05, HBA 5, HBD 0, PSA 64.85, QED 0.7
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: PDGUSTIRXLZMLI-CZORJNJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.75, ALogP 6.09, HBA 7, HBD 0, PSA 108.82, QED 0.31
Compound (SMILES): CCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIKey: MFZJWDIBTMJVQW-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 418.57, ALogP 3.9, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl
InChIKey: MGRJMANXDRGEJZ-UHFFFAOYSA-O
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 550.43, ALogP 5.86, HBA 5, HBD 1, PSA 107, QED 0.27
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: TWXOQDGTUYIOBA-JEBMXCGPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 6.64, HBA 3, HBD 1, PSA 55.4, QED 0.24
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: CSDYXSVKHQUMET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.37, ALogP 4.33, HBA 4, HBD 1, PSA 81.47, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1
InChIKey: WPIISYADMORYSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 522.74, ALogP 2.93, HBA 6, HBD 1, PSA 90.03, QED 0.53
Compound (SMILES): CCCN1CCN(C(S)=Nc2ccccc2C(F)(F)F)CC1
InChIKey: GTGKRELIYKLBLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.41, ALogP 3.65, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): CC(C)n1c(O)nc2ccccc21
InChIKey: IKWYGATUQXCBFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 176.22, ALogP 2.32, HBA 3, HBD 1, PSA 38.05, QED 0.72