lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1nccs1
InChIKey: RHHQUJJTTKYGOM-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 305.38, ALogP 0.02, HBA 6, HBD 2, PSA 105.23, QED 0.77
Compound (SMILES): COc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: KYFUNOQOHHZTFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.59, ALogP 3.9, HBA 5, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIKey: SLKZSBNPGHDFSQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 521.57, ALogP 5.54, HBA 7, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): CCS(=O)(=O)N1CC(=O)N(c2cccc(C)c2C)C(C)(C(=O)NC2CCCCC2)C1
InChIKey: KZZXPIXRWLFJRK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.59, ALogP 2.51, HBA 4, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1
InChIKey: SMENTHWNORLECO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.41, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)OC1CCCCC1
InChIKey: LWBORKBNRJRGAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 3.06, HBA 5, HBD 2, PSA 79.65, QED 0.85
Compound (SMILES): O=C(NC1CC1)c1c(O)nc2ccccc2c1O
InChIKey: IQHVDPCJUIPWTE-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 244.25, ALogP 1.54, HBA 4, HBD 3, PSA 82.45, QED 0.75
Compound (SMILES): COc1ccccc1CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIKey: BOMCCGBISQUBML-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 394.91, ALogP 4.25, HBA 6, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1C=C2.Cl.O
InChIKey: DKNYHFFBVYATHZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 4.75, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: RAZUXTHZWVLBHD-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 499.64, ALogP 4.16, HBA 9, HBD 0, PSA 86.93, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: CDESFTSRAZNPBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.39, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1ncc(C(F)(F)F)cc1Cl
InChIKey: KEKSRWRXIOZKAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.77, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1
InChIKey: KFXISLMFCUAARK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.42, ALogP 3.2, HBA 4, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N
InChIKey: KDNDMIOVUTZCNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.88, ALogP 3.68, HBA 6, HBD 1, PSA 65.96, QED 0.45
Compound (SMILES): CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: WBNZHSMTLINQEM-LBPRGKRZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 264.32, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1
InChIKey: OEKMVKYSPJQWGG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.55, ALogP 3.94, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2coc3ccc(C)cc23)cc1
InChIKey: FFXIVATZQCPHAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.47, ALogP 6.21, HBA 4, HBD 1, PSA 72.45, QED 0.34
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc(F)cc2F)c2cc3sc(C)cc3n12
InChIKey: DCSNFSPURVTQJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.49, ALogP 4.82, HBA 6, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCC(C)C3)c1
InChIKey: GJQSJZUMUZGGAC-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 496.63, ALogP 5.77, HBA 7, HBD 2, PSA 78.05, QED 0.39
Compound (SMILES): C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O
InChIKey: RQPZGAIGIBXSDH-HNNXBMFYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4110 nM (pChEMBL 5.386000156402588)
Descriptors: MW 421.46, ALogP 1.43, HBA 8, HBD 0, PSA 89.79, QED 0.63
Compound (SMILES): COc1cc(NC(=O)C(=O)NCCN2CCNCC2)c(OC)cc1Cl
InChIKey: INSMIZGBXGGJOQ-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 370.84, ALogP 0.32, HBA 6, HBD 3, PSA 91.93, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1
InChIKey: YEQHGRUULNKIHC-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.37, ALogP 2.42, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIKey: TYOICQLMCDICET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.7, ALogP 2.22, HBA 4, HBD 0, PSA 51.96, QED 0.84
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccc(OC)cc34)ccc12
InChIKey: MECOIUXDHVDHPE-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 434.49, ALogP 3.97, HBA 5, HBD 2, PSA 93.56, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCO)c(OC)c1
InChIKey: SXNVZBOFKSCUFB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.37, ALogP 1.26, HBA 6, HBD 3, PSA 106.12, QED 0.64
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)sc2c1
InChIKey: LHHFNUKJMKOYEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.82, ALogP 4.62, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CC(=O)c1coc2c1cc(O)c1ccccc12
InChIKey: WYMLGCDOZHERKB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 41360 nM (pChEMBL 4.380000114440918)
Descriptors: MW 226.23, ALogP 3.49, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)c2cccs2)cc1F
InChIKey: WRBUUPBHAANFKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nccs2)c2ccccc2n1
InChIKey: YVWQRPLJJCEVAI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.47, ALogP 3.77, HBA 6, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COc1ccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: XXZKWCNFGJHINA-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 412.49, ALogP 4.75, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: VBRKQMYZVHJPQC-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIKey: PQEUJIILRCNXBQ-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 491.64, ALogP 5.78, HBA 5, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c(n[nH]c2O)CC1(C)O
InChIKey: JWMBRHXWZASKPP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.41, ALogP 1.75, HBA 7, HBD 3, PSA 113.9, QED 0.68
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: CRSYXVSANBTXNI-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 374.89, ALogP 4.18, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1OC
InChIKey: RJNWKNOZSAQYOC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.42, ALogP 2.4, HBA 9, HBD 0, PSA 92.02, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1)C3=O
InChIKey: BELRFZNMVLSEKG-QINSGFPZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 4.69, HBA 1, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): Cc1ccc(CNCCc2ccccc2F)s1
InChIKey: NZNHJQFNTSWMCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.35, ALogP 3.53, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1
InChIKey: RTWDUEAGWUSUJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.76, ALogP 2.13, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccon1
InChIKey: ZTPDPILJGVVPQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): Cc1sc(N)nc1-c1ccc2c(c1)OCCO2
InChIKey: GZUXSYWANTVMEE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.31, ALogP 2.47, HBA 5, HBD 1, PSA 57.37, QED 0.84
Compound (SMILES): COC(=O)CSc1nnc(C)c(O)n1
InChIKey: OXYFBSBUJKLAPM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.23, ALogP 0.15, HBA 7, HBD 1, PSA 85.2, QED 0.57
Compound (SMILES): Cc1cccc(CSc2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)c1
InChIKey: XRVNTVAGNICXTC-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 391.91, ALogP 4.14, HBA 7, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): O=C1CSC(c2ccccc2[N+](=O)[O-])N1CCc1ccccc1
InChIKey: FXMRZXOHASDXPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 328.39, ALogP 3.41, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: VXJUQKAAOHUEQF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.41, ALogP 3.15, HBA 6, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)[C@@H]2O)c1
InChIKey: AGYKIZAPQSUCMC-DZYQYECVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.64, ALogP 5.8, HBA 7, HBD 1, PSA 78.74, QED 0.32
Compound (SMILES): CC(O)CN(CCC(N)=O)CCC(N)=O.O=C(O)C(=O)O
InChIKey: BIRADGNBXVDGSE-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.27, ALogP -1.58, HBA 4, HBD 3, PSA 109.65, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: DLFYKVOPMDKPCL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.51, ALogP 2.9, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@@H]3C=Cc4ccccc4N23)cc1
InChIKey: WATWLKMHBUEMTE-UEYTUVLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1
InChIKey: AKVJARQMLDJANR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 2.34, HBA 7, HBD 0, PSA 83.47, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: PKFPWQQJYGEPHQ-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 400.5, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MFKWPELNLVEHFB-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 399.43, ALogP 3.3, HBA 8, HBD 1, PSA 112.18, QED 0.37
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DKVMYJHSEFQLAI-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 386.36, ALogP 3.03, HBA 6, HBD 0, PSA 79.58, QED 0.6
Compound (SMILES): Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(Cl)cc1
InChIKey: KCIUBRFMSQSRNS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.91, ALogP 2.99, HBA 6, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1n[nH]c(C)c1CCCOc1ccccc1
InChIKey: VAHRXUSWNHLLGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.31, ALogP 3.04, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
InChIKey: JESKFHBAGSEHPY-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 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(NC(C)=O)c1
InChIKey: WOHPFGZXYRXEDG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 56586 nM (pChEMBL 4.25)
Descriptors: MW 206.24, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCOc1cc(C=O)ccc1OCC(N)=O
InChIKey: SVAIFXRICURVNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.23, ALogP 0.76, HBA 4, HBD 1, PSA 78.62, QED 0.72
Compound (SMILES): CN(CCc1cnn(C)c1)Cc1nc(CC2CC2)no1
InChIKey: XDCFDZSYMKTKIL-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 275.36, ALogP 1.43, HBA 6, HBD 0, PSA 59.98, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: ITZFDVKRXPWZSX-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 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: IHESIDBSDQSQLP-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 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: ZCBZSCBNOOIHFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCCCCC1
InChIKey: XOMPFMDARBZPFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.43, ALogP 2.31, HBA 4, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1
InChIKey: DDKGUFSNWAOROB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 2.59, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cn1
InChIKey: NVEFNEMJUBGMAG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O
InChIKey: YSBLGAZXMRHMRC-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 493.99, ALogP 3.79, HBA 5, HBD 2, PSA 112.65, QED 0.52
Compound (SMILES): CCc1ccc2c(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cc(=O)oc2c1
InChIKey: AKIHGSNSABPWGR-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 428.47, ALogP 1.98, HBA 8, HBD 0, PSA 107.53, QED 0.43
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIKey: FIEXIANEWJDMNN-UKTHLTGXSA-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 285.3, ALogP 2.41, HBA 5, HBD 0, PSA 57.12, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2)c2ncc(C(F)(F)F)cc21
InChIKey: BLTFXNDUVYDRPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.25, ALogP 3.65, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4cccs4)c3n2)c1
InChIKey: FNGWNQKKGATCCS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.42, ALogP 3.05, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCCc2ccccc2)cc1
InChIKey: WMLSQYXUIUETQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.47, ALogP 0.83, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): CSC1=NCCN1C(=O)c1cccs1
InChIKey: CLLQWBSFWQBPOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.33, ALogP 1.92, HBA 4, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): COc1ccccc1OCC#CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: DYBXHQCPVXNEEW-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 261.32, ALogP 1.41, HBA 4, HBD 0, PSA 30.93, QED 0.77
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCCc1ccc(Cl)cc1
InChIKey: ZWOAZCAOMUHNPG-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 528.41, ALogP 4.8, HBA 5, HBD 1, PSA 73.1, QED 0.34
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3ccc(F)cc3)nc21
InChIKey: CONOHOREPZNOJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 4.1, HBA 5, HBD 0, PSA 56.89, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIKey: VVONADBYNJDPHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.92, ALogP 3.31, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCC1CCCO1
InChIKey: PNFPKUOJHDGWKS-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 278.31, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CN(C)c1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1
InChIKey: VNNORQOEJZTVAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.23, ALogP 2.51, HBA 7, HBD 1, PSA 80.82, QED 0.86
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NCc1ccc(OC(C)C)cc1
InChIKey: QVDBMSGHEAFDLC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.43, ALogP 3.17, HBA 6, HBD 1, PSA 78.15, QED 0.64
Compound (SMILES): Br.Cn1ccnc1SCC(=O)c1ccc(O)cc1
InChIKey: NHIZXDWMGKNUFH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 2.1, HBA 5, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: HOTNLFIJAXQJGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.28, ALogP 2.82, HBA 6, HBD 2, PSA 98.95, QED 0.55
Compound (SMILES): CCN1CCCC1CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VHIAJPSLGCKNJI-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 373.91, ALogP 1.56, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cl.O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: NKZDFAWLFLINCJ-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 304.27, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCc1cc2c(SCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ncnc2s1
InChIKey: HVSVZPXQJNTHBO-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 421.55, ALogP 4.24, HBA 8, HBD 0, PSA 73.12, QED 0.26
Compound (SMILES): O=C(/C=C/NNC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: YMTPEYGNWIKUPX-BQYQJAHWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.09, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2n1
InChIKey: SKCLDYRCRQAAMC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.97, ALogP 2.81, HBA 8, HBD 2, PSA 107.76, QED 0.4
Compound (SMILES): CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)CCCC1=O
InChIKey: ZSWPDWYBEXZWRU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.48, ALogP 3.99, HBA 4, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): CON=CN=C(S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: UOFCUECTANRUMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.7, ALogP 3.04, HBA 3, HBD 2, PSA 58.87, QED 0.39
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(N)c2S(=O)(=O)c2ccccc2)c1
InChIKey: ACKSQGFRMWMNQJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.42, ALogP 2.53, HBA 7, HBD 3, PSA 123.99, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIKey: HHYQEKPYJPNNEQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.53, ALogP 2.94, HBA 7, HBD 2, PSA 93.21, QED 0.36