lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1Br)c1ccccc1F
InChIKey: VXRYQYPWZBOTBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.29, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIKey: XWMDUQFHVSSZQW-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 475.64, ALogP 3.75, HBA 5, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1
InChIKey: FTTRARDKZPWKFX-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 334.37, ALogP 4.36, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CSc1ccccc1C(=O)C1CCCN(Cc2cccc(C)n2)C1
InChIKey: AERBGOBZIJWWRX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.49, ALogP 4.21, HBA 4, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): O=C(c1ccco1)c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIKey: DBQOFPRJMXBRDJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.39, ALogP 3.48, HBA 4, HBD 0, PSA 55.45, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: FMWAKULYQKGNCU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.86, ALogP 4.38, HBA 5, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): CCCCNC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1
InChIKey: XSRVHWYNUNQDOP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.79, ALogP 2.76, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccccc1Br
InChIKey: NTZGMCDZGVDFLJ-JXMROGBWSA-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 305.15, ALogP 4.48, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccccc2C)c1
InChIKey: DSDQLEIRGCRIIW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.49, ALogP 2.47, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): Cc1ccc(CNc2nc(C)nc3sc4c(c23)CCC4)cc1
InChIKey: JVIJQIPKGUVYES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.44, ALogP 4.41, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ccc(C(Sc2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIKey: WDHFAGNQZSUSBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.55, ALogP 5.62, HBA 5, HBD 0, PSA 47.78, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)/C1=C\N(C)C
InChIKey: UVKATTBKFKRABE-VBKFSLOCSA-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 353.42, ALogP 2.45, HBA 4, HBD 1, PSA 65.64, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2nsnc2c1
InChIKey: GTCOEVUKBQIDMJ-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 289.75, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIKey: KLMSIEJQUIZDRC-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 459.57, ALogP 3.08, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CN(C)c1cccc2c1c(NS(=O)(=O)c1cn(C)cn1)nn2C
InChIKey: GTPHJTQYVLYQQX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.41, ALogP 1.17, HBA 7, HBD 1, PSA 85.05, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DMRWPRXPSATUMR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.86, ALogP 2.31, HBA 5, HBD 2, PSA 113.01, QED 0.76
Compound (SMILES): Cc1ccc2cc(COC(=O)C3CCCO3)c(O)nc2c1
InChIKey: NCBYBSLPLFTLLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: MNJUUGHJXVRDQV-VQHVLOKHSA-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 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: IJILAXXAWSYFLJ-XMHGGMMESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.53, ALogP 5.76, HBA 2, HBD 2, PSA 24.39, QED 0.65
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: OIRRSJPCKIXCNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCS(=O)(=O)NCc1cn2c(C)csc2n1
InChIKey: KKSHWAITTSRIHM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.38, ALogP 1.53, HBA 5, HBD 1, PSA 63.47, QED 0.9
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIKey: GKJWJOQYPGHZCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 1, PSA 87.95, QED 0.58
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: LZGGMIYLNQXAPB-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 423.47, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: OAHHCNDNHDRLMJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.51, ALogP 3.86, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1
InChIKey: VUXNAMPPHVINFC-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 301.39, ALogP 2.74, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)C(C(=O)O)C1
InChIKey: IAJMHXAPLGFHOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.53, ALogP 5.12, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIKey: RMSYVNOJMDHJBP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.5, ALogP 3.72, HBA 5, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1
InChIKey: MGANXFCEXFAGHB-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 361.42, ALogP 3.22, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1OC
InChIKey: LZSPWFSFTBFXLN-RAXLEYEMSA-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 300.36, ALogP 2.86, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: SSXITALAXDBZSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.55, ALogP 3.19, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(C(C)(C)C)cc2)n1
InChIKey: IFLPBGITXYCPLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.45, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)NCc2ccccc2)c1
InChIKey: UBBHVZBDQKCNPY-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 384.45, ALogP 4.39, HBA 2, HBD 4, PSA 48.78, QED 0.27
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Br)cn1
InChIKey: WNZLSKSGJXNFOY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.2, ALogP 3.65, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): COc1ccc(C(=O)NN)cc1COc1ccc(Br)cc1
InChIKey: ZSQMNKRNAMEJIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.2, ALogP 2.64, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1
InChIKey: BBSURDSGIWATKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 3.61, HBA 7, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12.Cl
InChIKey: HANCVHCZKRVSFK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.97, ALogP 4.92, HBA 5, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N
InChIKey: CIIOWOKNHZQLQP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.31, ALogP 1.56, HBA 4, HBD 2, PSA 91.22, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccccc2)c1C
InChIKey: PLFVUZXOPPJUIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.42, ALogP 3.7, HBA 5, HBD 0, PSA 57.53, QED 0.72
Compound (SMILES): CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC
InChIKey: LHDYNGFEVDDAGP-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.39, ALogP 3.06, HBA 8, HBD 0, PSA 102.45, QED 0.38
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccn3)nc3ccccc23)o1
InChIKey: IHOLIHFSWZBRLS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.35, ALogP 3.64, HBA 6, HBD 1, PSA 64.7, QED 0.57
Compound (SMILES): COc1cc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)ccc1O
InChIKey: LDPSJDUBOPDQBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.45, ALogP 4.82, HBA 5, HBD 1, PSA 68.85, QED 0.69
Compound (SMILES): CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21.[Br-]
InChIKey: MPWCRWMXBMTQCJ-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.32, ALogP 1.98, HBA 4, HBD 0, PSA 67.33, QED 0.48
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C(C)(C)N1
InChIKey: PTFPXBWKZXOYBA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 19792 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.59, ALogP 4.49, HBA 5, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(Cl)ccc1Cl
InChIKey: RHXLIQYEMLKKMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.33, ALogP 5.15, HBA 6, HBD 2, PSA 97.16, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(S(C)(=O)=O)C2)CC1
InChIKey: JCPBHGFHICGESM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.46, ALogP 0.4, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(Cl)c(F)c3)nc2n1
InChIKey: HPWJLFZZVAHRFO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.73, ALogP 3.64, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC2=NCN(Cc3ccccc3)CN2Cc2ccccc2)n1
InChIKey: ZKSJDJCDPAHDEZ-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 386.5, ALogP 3.79, HBA 6, HBD 1, PSA 56.65, QED 0.72
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1
InChIKey: NFTWXSCLAVACGT-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 383.5, ALogP 5.03, HBA 3, HBD 1, PSA 41.15, QED 0.54
Compound (SMILES): CC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIKey: SKLKGBJXJPCGMJ-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 284.23, ALogP 1.42, HBA 7, HBD 2, PSA 148.5, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2S(C)(=O)=O)cc1
InChIKey: KWUOKUPTCBOGOP-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 359.41, ALogP 1.77, HBA 8, HBD 1, PSA 99, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2Cl)n2ncnc2n1
InChIKey: PBJCYMBHVGSSDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.69, ALogP 2.97, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-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 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): Cc1cccc(CNC(=O)c2ccccc2N)c1
InChIKey: BRZWUEDKXGVXDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.31, ALogP 2.51, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: ACERPZJMLRCVRF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 < 3130 nM (pChEMBL 5.504000186920166)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): O=C(CNCc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: BJEMMLPLLZDTLH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.95, ALogP 2.91, HBA 5, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1ccccn1
InChIKey: MFZGHNQJILPDCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.53, ALogP 2.7, HBA 5, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): COc1ccc(SCC(=O)Nc2ccccc2Cl)cc1
InChIKey: RVTNIIXEZGCJIR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.8, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(/C=C/C1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
InChIKey: QFTPTUOKFIIFJH-AATRIKPKSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 388.46, ALogP -0.5, HBA 8, HBD 5, PSA 136.68, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CNC23CC4CC(CC(C4)C2)C3)nc1
InChIKey: IRDQKYQFNOACSG-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 242.37, ALogP 3.14, HBA 2, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): O=C1Cn2c(nc3ccccc32)N1c1cccc(C(F)(F)F)c1
InChIKey: MYMKOWFJMUHZCS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.27, ALogP 3.73, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): Oc1nc(Nc2ccc3c(c2)OCCO3)nnc1Cc1ccccc1
InChIKey: IXEPHBCNXPNLPS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 336.35, ALogP 2.68, HBA 7, HBD 2, PSA 89.39, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1
InChIKey: FQBBBKJBCNNLRB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 2.29, HBA 7, HBD 0, PSA 85.27, QED 0.75
Compound (SMILES): CC1(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CC1(Cl)Cl
InChIKey: WGYWJSSGQLPXBR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.31, ALogP 4.94, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(F)cc3F)c2c1C
InChIKey: CFLPPHIHMQIXJM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.5, ALogP 5.99, HBA 5, HBD 1, PSA 54.88, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3nc(SC(C)C)nnc3c2c1
InChIKey: JNPLFCZSOIJARC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.35, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccccc3)o2)cc1OC
InChIKey: RXFSDKNVVCOZLT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.46, ALogP 3.39, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: RJUSNANZAIHOCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.39, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccc(F)cc2)N1CC1CCCO1
InChIKey: BEHLPQAYVRALQI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.42, ALogP 3.65, HBA 4, HBD 2, PSA 78.45, QED 0.71
Compound (SMILES): CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IBEJBQLZSYSDCB-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 383.5, ALogP 2.11, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)nn1
InChIKey: ZUBVWWQYGHUYKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.3, ALogP 4.55, HBA 4, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)N2CCCCC2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: HUKBKDHKEFUZNB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.38, ALogP 2.28, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1
InChIKey: KQBYNLFXCYWGPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.34, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: OPNJLVQSNITTMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.4, ALogP 3.61, HBA 6, HBD 1, PSA 115.61, QED 0.39
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1
InChIKey: FYBUJFRVPXOOHJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.57, ALogP 4.68, HBA 7, HBD 0, PSA 59.73, QED 0.44
Compound (SMILES): CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1
InChIKey: AFEIJJFDRLYIAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.63, ALogP 4.54, HBA 7, HBD 0, PSA 111.65, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3cccnc23)ccc1[N+](=O)[O-]
InChIKey: DDPQUBIPCFUQMH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.31, ALogP 3.7, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12
InChIKey: PPSGPOYIPZNDKA-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 276.29, ALogP 2.52, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIKey: YRKCFMXLOGLBNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.43, ALogP 1.8, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): O=C(COn1nnc2ccccc21)NCC1CCCCC1
InChIKey: YNLNFSBVRYXRBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 1.56, HBA 5, HBD 1, PSA 69.04, QED 0.91
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1
InChIKey: YOQKYBGLBXCXSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.34, ALogP 3.89, HBA 5, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12
InChIKey: JMQGEQWKAAJVEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): COc1cccc(C(=O)NCc2nnc(S)n2-c2cccc(C)c2)c1
InChIKey: RBKGLDKIANCLEK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.44, ALogP 2.8, HBA 6, HBD 2, PSA 69.04, QED 0.69
Compound (SMILES): C[n+]1c(-c2ccccc2)cc(-c2ccc(O)cc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DETUGOGKXJYWLT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.43, ALogP 5.22, HBA 1, HBD 1, PSA 24.11, QED 0.51
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4ccccc4C)CC3)n2)c1
InChIKey: LUYGRQVKPNPRMQ-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 424.6, ALogP 4.87, HBA 5, HBD 1, PSA 40.96, QED 0.37
Compound (SMILES): COc1cc(C=O)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: PCGCWIWEORUFID-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 349.36, ALogP 2.23, HBA 6, HBD 1, PSA 98.77, QED 0.63
Compound (SMILES): CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIKey: CQLRDFWDUMULPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.26, ALogP 4.82, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)s1
InChIKey: GPRJQOQOYLDMRI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.62, ALogP 2.99, HBA 10, HBD 1, PSA 89.77, QED 0.41
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.Cl
InChIKey: CEBLAGSWBPNEII-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 492.51, ALogP 4.79, HBA 7, HBD 1, PSA 135.65, QED 0.28
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1
InChIKey: OALGZIWSNBLGKC-MNPLYOLFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 4.49, HBA 4, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): COc1ccc(N(C(=O)/C=C/c2ccccc2)C2=CC3CCC(C2)N3C)cc1.Cl
InChIKey: JLQRGXPNXBLPNW-TWNLEINFSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.48, ALogP 4.49, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: OZUNPFSXCHXXAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 3.64, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)coc2c1
InChIKey: RRWWVMWBFUEHAF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.36, ALogP 2.89, HBA 7, HBD 1, PSA 96.23, QED 0.65