lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1
InChIKey: GIFJVYIVEXRHBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.45, ALogP 3.56, HBA 6, HBD 1, PSA 85.35, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccn1
InChIKey: XJXIVUNCJDXPQG-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 389.48, ALogP 2.91, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CN2CCN(Cc3ccccc3)CC2)C1.Cl
InChIKey: XBOZTIIMNYBNSZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.6, ALogP 3.64, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1C
InChIKey: ULSPNLGEDJMEGV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 4075.62 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.92, ALogP 4.11, HBA 5, HBD 1, PSA 85.46, QED 0.42
Compound (SMILES): Cc1ccc(SCc2cn3cc(Cl)ccc3n2)cc1
InChIKey: KROYHUDRJMNMFD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.8, ALogP 4.59, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)C1
InChIKey: WALVRSGRPJYAPS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428, ALogP 2.89, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: TWULPNZXIQBKLU-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 263.32, ALogP 1.17, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): Cc1scc(C(=O)NN=C(S)NCC2CCCO2)c1C
InChIKey: ORWHXNOLPCVLAI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.45, ALogP 2.06, HBA 4, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): COc1ccc(C2NCCn3cccc32)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BSCQBGDLKYCCFG-BTJKTKAUSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.29, ALogP 2.19, HBA 3, HBD 1, PSA 26.19, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: VBTRTGZLFOPUBZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.41, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): Oc1nc2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2
InChIKey: RRGJAKVGOZYHOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 316.45, ALogP 3.9, HBA 5, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Oc1ccc(Br)cc1Cn1nnc2ccccc21
InChIKey: PITAMJJXABZOQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.15, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: AJAPYXOUCVHDDV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 541.43, ALogP 4.3, HBA 6, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YTWIDFDBUNDIDU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.55, ALogP 4.18, HBA 5, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CCCCCC(=O)Nc1nnn(CCC)n1
InChIKey: VKETVWYHCFKHCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 225.3, ALogP 1.6, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC1CCN(C(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)CC1
InChIKey: TZFUCWPNDGPTRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 327.43, ALogP 2.72, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): Cc1cccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)o2)c1
InChIKey: IWFWBYKOSXITDL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.74, ALogP 3.95, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): C=CCOc1ccccc1CN1CCN(CCc2ccccc2)C(CCO)C1
InChIKey: HSJMYZPDTFLVHG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 380.53, ALogP 3.36, HBA 4, HBD 1, PSA 35.94, QED 0.64
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O
InChIKey: MCUCGBQBCMJMHN-MLPAPPSSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.32, ALogP 2.09, HBA 6, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CN(C)c1ccc(C=C(c2nnnn2-c2ccccc2)c2nnnn2-c2ccccc2)cc1
InChIKey: GWPVLAMALAXBBS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.5, ALogP 3.29, HBA 9, HBD 0, PSA 90.44, QED 0.4
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(NC(C)=O)cc2)n1
InChIKey: SUKJXXOEACIOSU-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 336.8, ALogP 3.06, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1Cn1ncc2ccccc2c1=O
InChIKey: XRGHFNQZXUYDDB-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 381.44, ALogP 3.07, HBA 7, HBD 1, PSA 65.6, QED 0.55
Compound (SMILES): CC(C)c1onc(C(=O)N2CCOCC2)c1[N+](=O)[O-]
InChIKey: ZXVFGXOICCRXSM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.26, ALogP 1.18, HBA 6, HBD 0, PSA 98.71, QED 0.6
Compound (SMILES): O=C(O)Cc1nc(-c2cccnc2)sc1-c1ccc(Br)cc1
InChIKey: WKXOMVAMCWNYPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.25, ALogP 4.26, HBA 4, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC1
InChIKey: POBCTYVVDPIWEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 1.6, HBA 7, HBD 0, PSA 85.91, QED 0.64
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIKey: FVGUBOJXXQHXGK-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 458.97, ALogP 3.32, HBA 6, HBD 1, PSA 70.57, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1
InChIKey: GCDADVSSFLHXHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.42, ALogP 3.87, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)c2cccs2)cc1
InChIKey: XSTBTGLUKMXRRR-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 232.3, ALogP 3.38, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1
InChIKey: NHDMSQKMSJNLFQ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 364.43, ALogP 1.73, HBA 6, HBD 1, PSA 105.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)N4CCN(Cc5ccccc5)CC4)n23)cc1
InChIKey: RSRPCRAJDGVNOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.63, ALogP 4.2, HBA 7, HBD 0, PSA 53.74, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1NC(=O)Nc1nc2ccccc2s1
InChIKey: QKNYSSVEILCLBD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.57, ALogP 6.5, HBA 6, HBD 4, PSA 108.04, QED 0.24
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C)CC1
InChIKey: VWZYZCUGDMHYCW-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.45, ALogP 3.02, HBA 5, HBD 2, PSA 83.66, QED 0.76
Compound (SMILES): O=C(Oc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: AYNHWJXYGYJYMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.21, ALogP 3.96, HBA 6, HBD 0, PSA 81.91, QED 0.34
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)ccc1O
InChIKey: JLNRFAUBBLVMLV-PIIADTLSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 2.81, HBA 7, HBD 2, PSA 118.65, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1ccccc1OC(F)F
InChIKey: QSTDXPKISWJLNS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.27, ALogP 2.48, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): CC(=O)/C(=C\Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: HMLQPPDYDWEYNE-XQNSMLJCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 5.31, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): NC(=O)CSc1cn(Cc2ccccc2)c2ccccc12
InChIKey: PXUHPFVEUOBFMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.4, ALogP 3.27, HBA 3, HBD 1, PSA 48.02, QED 0.73
Compound (SMILES): CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccco2)CC1
InChIKey: UGWLZMQLTMPPDR-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 382.25, ALogP 3.23, HBA 4, HBD 1, PSA 65.79, QED 0.89
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIKey: YAKIXJGERFWOHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.34, ALogP 2.94, HBA 8, HBD 2, PSA 123.35, QED 0.52
Compound (SMILES): O=C(COC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1
InChIKey: BHQGONKTIPMFKI-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 351.86, ALogP 4.16, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: TWRXIBCJDHRIIO-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 334.76, ALogP 2.27, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): CC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIKey: WBGTXQQDGXXOEY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.52, ALogP 3.53, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: SCXQCNOSHGFWHV-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 387.29, ALogP 3.61, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: HPPOSIHXJHFNPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.26, ALogP 3.33, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): C=CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O
InChIKey: WUJGPIJJPFNZIM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.38, ALogP 2.35, HBA 7, HBD 0, PSA 74.08, QED 0.54
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JPSQHMNSWNVKKL-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 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.38, ALogP 4.78, HBA 4, HBD 2, PSA 84.27, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1
InChIKey: XRSYUSTXGDAASE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.36, ALogP 2.73, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)C(C)C)CC2)cc1
InChIKey: DGAFCYMUDSFNNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.59, ALogP 4.48, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: HPUNCVHQPFRNQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.6, ALogP 4.7, HBA 7, HBD 0, PSA 89.98, QED 0.27
Compound (SMILES): Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: DCLSGHYCBLHLFJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.54, ALogP 4.22, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: UFLLEZGSAKADRF-HEHNFIMWSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 532.56, ALogP 4.14, HBA 9, HBD 1, PSA 123.42, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1
InChIKey: UUMNDOQWWAUNHG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.43, ALogP 2.49, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): CCCNC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIKey: GENYDZHXSUPALZ-VOTSOKGWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.28, ALogP 1.91, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: MFSQSKDMLQCMFC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.93, ALogP 4.9, HBA 5, HBD 0, PSA 49.58, QED 0.42
Compound (SMILES): Cc1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cnn1C
InChIKey: NRASGSNKFVBAOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 422.96, ALogP 4.9, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1
InChIKey: FVVDYXLLNHGDOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 3.36, HBA 5, HBD 1, PSA 74.88, QED 0.73
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)CSC2=O)c1
InChIKey: HPHIWARELRGSSC-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 251.26, ALogP 1.58, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(NC1CC1)C1CCN(c2nc3ccccc3s2)CC1
InChIKey: SZLQXUZOEAIDEE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.42, ALogP 2.79, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2
InChIKey: OHJUYZMTGRBRQX-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 282.35, ALogP 2.46, HBA 5, HBD 2, PSA 87.87, QED 0.9
Compound (SMILES): COCCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: TZSHFAYIKPFJPD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.45, ALogP 1.73, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1CC2.Cl
InChIKey: JATDFLJLRGCFJC-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 490.69, ALogP 5.24, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12
InChIKey: AJGRZEWSQALBCH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 3.09, HBA 7, HBD 1, PSA 101.6, QED 0.6
Compound (SMILES): COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CCN(C)CC5)n4n3)CC2)c1
InChIKey: NVPPTLCKPKIJFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.57, ALogP 1.17, HBA 9, HBD 0, PSA 82.34, QED 0.54
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCC(OC)CC3)ccc2o1
InChIKey: YCPMLCBIKDMSKR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.4, ALogP 3.42, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)C1(c2ccccc2F)CCCC1
InChIKey: IJTDGONTXFPHLN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7228.35 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.45, ALogP 4.16, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIKey: DFCXYORPPOETEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.96, ALogP 4.3, HBA 5, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): CC(NC(=O)Cc1ccccc1)C(c1ccccc1)N1CCOCC1
InChIKey: ZHGGTOXIIIHNMV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 2.81, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)cc2)C1
InChIKey: WNJHINAPRRROPW-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 259.31, ALogP 3.07, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12
InChIKey: CWPNTHMHJUMFNM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.4, ALogP 4.76, HBA 6, HBD 2, PSA 112.21, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC
InChIKey: JKLKPJRVNABPGT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.56, ALogP 4.02, HBA 5, HBD 0, PSA 28.18, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIKey: FJIXQAFJDREQSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.47, ALogP 3.45, HBA 5, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1
InChIKey: ZYCCSCQKPYVXKR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 499.61, ALogP 2.14, HBA 7, HBD 1, PSA 122.32, QED 0.5
Compound (SMILES): COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1
InChIKey: BTSLREWPUKGJRM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.37, ALogP 2.55, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCOc1ccc(-c2c(=O)n(OCc3nc4ccccc4[nH]3)c3ccccc3[n+]2[O-])cc1
InChIKey: HJYDUSWXRBCBFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.45, ALogP 3.21, HBA 6, HBD 1, PSA 96.08, QED 0.33
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)nc(O)c2C#N)c1
InChIKey: MNNMAWAAVPQIBU-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.32, ALogP 3.4, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl
InChIKey: BWLWFTYUJPBAPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.68, ALogP 3.7, HBA 4, HBD 1, PSA 68.06, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)cc1
InChIKey: BSXBIRZDBXZHTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.87, ALogP 3.49, HBA 6, HBD 2, PSA 92.95, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21)Nc1ccccc1F
InChIKey: QPVAZVXJBYCQIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.47, ALogP 3.06, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCSCC2)cc1
InChIKey: JPOACEZEVCRRPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.34, ALogP 2.54, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1
InChIKey: WHFOYRPHYZLDPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 506.65, ALogP 6.39, HBA 8, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C
InChIKey: IOOUSRXDIQBMTE-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.55, ALogP 4.51, HBA 8, HBD 0, PSA 74.83, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1
InChIKey: CBIVVJAJBBLDTL-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 386.43, ALogP 3.63, HBA 6, HBD 1, PSA 98.5, QED 0.65
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
InChIKey: GKOGXBFWDFWNIU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.47, ALogP 3.15, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc(OC)c1OC
InChIKey: XPLQRNAMYCUSKL-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 370.36, ALogP 3.33, HBA 7, HBD 2, PSA 103.05, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccco2)cc1
InChIKey: KUPVVXVYGAGKNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.41, ALogP 2.48, HBA 5, HBD 0, PSA 76.82, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: HOGKDEGSFNCKPD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 2.71, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc2nc(N)sc2c1)c1ccccc1
InChIKey: UFDNUGKXZVGJQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 3.16, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1
InChIKey: LKCZVVICHYTTFG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.31, ALogP 1.14, HBA 7, HBD 2, PSA 98.14, QED 0.88
Compound (SMILES): O=C(CSc1ncccn1)NC(=O)c1ccccc1
InChIKey: DIEADJBGNMZLLX-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 273.32, ALogP 1.53, HBA 5, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC
InChIKey: KQQVLLMQQAJDIF-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 436.55, ALogP 3.99, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: UIEPLLCXKLWRMO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 495.31, ALogP 4.43, HBA 5, HBD 3, PSA 87.66, QED 0.42