lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2c(Nc3ccccc3)c(-c3ccccn3)nc12
InChIKey: RQJMCIAWFAIDHU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccnc2)CC1
InChIKey: CXTMDSROCZIQAH-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 401.47, ALogP 3.11, HBA 4, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): CSC(=NC#N)Nc1cccc(C)c1
InChIKey: XUODJDOHCUSZJY-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 205.29, ALogP 2.61, HBA 3, HBD 1, PSA 48.18, QED 0.44
Compound (SMILES): CCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VGLUOHHKIOCJTM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.46, ALogP 3.96, HBA 5, HBD 1, PSA 71.89, QED 0.69
Compound (SMILES): COc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC
InChIKey: KFOZQTDVWJHDBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: NYSUBPFSEJOFDC-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 399.54, ALogP 3.17, HBA 5, HBD 1, PSA 81.49, QED 0.84
Compound (SMILES): CSC1CCCCC1(O)CSc1nc2ccccc2o1
InChIKey: SBPJNCKTKXCLSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.46, ALogP 3.96, HBA 5, HBD 1, PSA 46.26, QED 0.87
Compound (SMILES): CC1CCCCN1c1nc(-c2ccncc2)nc2ccccc12
InChIKey: OXWFTMXZJCILRG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CCN=C(S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: MBMJQKOVFIPRDH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.33, ALogP 2.31, HBA 3, HBD 2, PSA 47.94, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nc(S(=O)(=O)O)c2[nH]cnc2n1
InChIKey: VAIYYFVTPIUDBS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.26, ALogP -1.75, HBA 7, HBD 3, PSA 168.99, QED 0.33
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: WXJDSVBXJQZZBD-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 405.45, ALogP 2.98, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): NC(=NOC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIKey: PDVHJMJFGRFDBY-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 303.25, ALogP 2.21, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: UMLMAGFSDRQOKQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.51, ALogP 2.61, HBA 7, HBD 2, PSA 109.48, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ncncc2-c2ccccc2OC)c(O)c1
InChIKey: VYFLFJZMBPKSFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.36, ALogP 3.92, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(Cc2nnnn2C2CCCC2)CC1
InChIKey: BVNKGWYCRAJWJC-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 398.51, ALogP 2.58, HBA 7, HBD 1, PSA 85.17, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)cc1OC
InChIKey: DJXFUTGCWYXYMC-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 495.97, ALogP 3.58, HBA 8, HBD 1, PSA 100.27, QED 0.4
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12
InChIKey: OLSYVBGODJAHLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.92, ALogP 4.18, HBA 5, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccccc1
InChIKey: GBFLQRFEPHIUQL-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 376.44, ALogP 3.96, HBA 7, HBD 0, PSA 73.81, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccccc2F)o1
InChIKey: JMVDQTSSKXIZQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.34, ALogP 3.28, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1
InChIKey: YOSXKUJMVDVRIH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 15488.4 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.34, ALogP 4.53, HBA 4, HBD 2, PSA 84.48, QED 0.57
Compound (SMILES): Fc1cccc(Nc2cc(-n3cccn3)ncn2)c1
InChIKey: BIKLNZVXIPYGJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.26, ALogP 2.55, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)c1ccco1
InChIKey: RWXWZDVNLVKSTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.34, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1
InChIKey: FKUIAHYXUCWPFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.75, ALogP 3.37, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIKey: CNSQTPWCHATLQE-HIFRSBDPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.31, ALogP 1.68, HBA 5, HBD 0, PSA 71.86, QED 0.79
Compound (SMILES): CNC[C@@H](SC)c1ccc(O)c(O)c1
InChIKey: UJNDNLPDAZMWKI-SNVBAGLBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.3, ALogP 1.72, HBA 4, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCc2nc3ccccc3nc2O)cc1Br
InChIKey: YKDIPGIGUKQLSY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.27, ALogP 3.47, HBA 7, HBD 1, PSA 98.61, QED 0.44
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)CO1
InChIKey: SMQDVIHRIRIAST-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473, ALogP 4.47, HBA 7, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): COc1ccc(NC2SC(=O)N(C)C2=O)cc1
InChIKey: ZJAXWNCTYMJXRJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.29, ALogP 1.76, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2cccc(C(N)=O)c2)cc1
InChIKey: BLOAHLLODUSPIA-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 513.62, ALogP 4.46, HBA 5, HBD 2, PSA 105.63, QED 0.32
Compound (SMILES): CCOC(=O)CCCc1c[nH]c2ccccc12
InChIKey: IOPNPSITAMJKFR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.29, ALogP 3.05, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): Cn1c(=O)c2nc(SCCN3CCOCC3)[nH]c2n(C)c1=S
InChIKey: OVDZYZANTZBNCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.46, ALogP 0.75, HBA 8, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1
InChIKey: CFPQWUPXVUJEEH-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 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)no1
InChIKey: ZCRWIHADXROKHA-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 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: HHKVFZOGQMUNSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.36, ALogP 4.02, HBA 5, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1
InChIKey: SLFLXEVLYAVJBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.84, ALogP 3.74, HBA 4, HBD 2, PSA 66.89, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIKey: HEKAUWVEUGDNCB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.36, ALogP 2.33, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1ccc(C2=CC(c3cccc(C)c3)n3nnnc3N2)cc1
InChIKey: KFFKKKTWUOTRAK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(OC)c1
InChIKey: BZBQTTRDFYWLMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 2.74, HBA 4, HBD 3, PSA 100.65, QED 0.6
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: YFTJEVUCUZBPBY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.63, ALogP 4.52, HBA 6, HBD 3, PSA 88.38, QED 0.09
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)OC(=O)C2=COCCO2)sc2c1CCCC2
InChIKey: VGOGUHHCTVSTJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 409.46, ALogP 2.56, HBA 8, HBD 1, PSA 100.16, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: BAIUNEXPCMWZAU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.55, ALogP 1.3, HBA 5, HBD 3, PSA 120.6, QED 0.45
Compound (SMILES): c1ccc(CO[C@H]2NCCN2Cc2ccccc2)cc1
InChIKey: WFGMVJBYUYKXKC-KRWDZBQOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): O=C(NC(Nc1ccccn1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: PZMOFOSHQAISFK-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 344.63, ALogP 3.62, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CSc1nnc2c(n1)OC(c1cn(C)c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIKey: LNDAGPKHPBCKKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.49, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)OC1CCCCC1
InChIKey: WLFUGUVCTRHFEO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.34, ALogP 1.23, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): COc1ccccc1CCNC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: AVNTYGKVNYTKKY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.45, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC
InChIKey: XTGFHXHVONNZGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.56, ALogP 5.05, HBA 9, HBD 0, PSA 99.54, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc2ccccn12
InChIKey: OAPIPRFUFZQVRM-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 391.84, ALogP 1.94, HBA 7, HBD 2, PSA 97.62, QED 0.51
Compound (SMILES): CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQIVKOGUTLMJSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.52, ALogP 3.38, HBA 7, HBD 1, PSA 104.01, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: UGEAOHAHWYPTFF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.54, ALogP 1.83, HBA 6, HBD 2, PSA 125.01, QED 0.51
Compound (SMILES): O=C(CCC(=O)NCCCc1ccccc1)NCCCc1ccccc1
InChIKey: WSBDCQQEFPJAKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.48, ALogP 3.26, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\N1CCCCC1
InChIKey: CTMUJXYNODRRNK-QBFSEMIESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.3, ALogP 2.32, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(C3CC(=O)C(C4NCCc5ccccc54)C(=O)C3n3cncn3)c2)cc1
InChIKey: SFFJARIKISDPGV-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 534.66, ALogP 5.74, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIKey: XGORQZUPHZMQKA-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.37, ALogP 3.36, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1cc2c(c(N)n1)c(=O)oc1ccccc12
InChIKey: IBYKUFVAOHGLRZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.24, ALogP 2.23, HBA 4, HBD 1, PSA 69.12, QED 0.47
Compound (SMILES): COc1ccc(OCc2nnc3n2N=C(c2ccc(OC)cc2)CS3)cc1
InChIKey: HSXRIZXUECWWAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3.23, HBA 8, HBD 0, PSA 70.76, QED 0.65
Compound (SMILES): COc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br
InChIKey: AAMIRUAPNCAFAU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.35, ALogP 4.92, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1
InChIKey: RHMJTBZVILEWKY-KRWDZBQOSA-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 334.46, ALogP 2.14, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIKey: QYDBAFXFVZIVGN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 = 13806 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.56, ALogP 3.22, HBA 9, HBD 0, PSA 97.4, QED 0.31
Compound (SMILES): CCCn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: OYCWJWZOQMKSEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 1.05, HBA 8, HBD 1, PSA 86.99, QED 0.76
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1.Cl
InChIKey: LAETVMYPWDUDAH-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 407.58, ALogP 5.08, HBA 4, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): O=C(Nc1cccc(N2C(=O)C=CC2=O)c1)c1cccs1
InChIKey: AQYIHFNHIHSZAH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.32, ALogP 2.43, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CN(C(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1)c1ccccc1
InChIKey: ZESFDSOVTKGARY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 4.9, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): CCc1ccc(CNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)cc1
InChIKey: CXPMNRSESGNMAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 3.1, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: WETNUDIWFHTWGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.93, ALogP 3.46, HBA 7, HBD 2, PSA 133.15, QED 0.5
Compound (SMILES): CCOC(=O)C1CCCN(Cc2ccc(OCC)cc2)C1
InChIKey: MQGQVPXXDSPQIX-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 291.39, ALogP 2.86, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: JZENJPPQHWBXLS-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.45, ALogP 0.9, HBA 9, HBD 0, PSA 102.68, QED 0.62
Compound (SMILES): CN1C(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)N(C)C1=S
InChIKey: ZAAVBDYKJRDWJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 0.14, HBA 6, HBD 0, PSA 77.31, QED 0.42
Compound (SMILES): O=C(NCc1ccccn1)Nc1cccc(Cl)c1Cl
InChIKey: JFXALMNQQXCXAA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(Nc1nccs1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: UHJMTPGKKQKRSG-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 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1
InChIKey: QDIIUBSEMVODMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: CNDBRFMUNYZKDN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.5, ALogP 2.76, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: SKJFJDUZWFJBIF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.37, ALogP 1.98, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1
InChIKey: HQNSDNQQUVTAHW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.26, ALogP -0.59, HBA 9, HBD 0, PSA 104.47, QED 0.39
Compound (SMILES): O=c1oc(-c2ccccc2)cc(Cl)c1Cl
InChIKey: FJKUUIRZBHTMAQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.07, ALogP 3.61, HBA 2, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2cccc(OC)c2)C(=O)N1CCOC
InChIKey: GNCXONFUFURJSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 1, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F
InChIKey: WFBXLRFOSIQYKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.34, ALogP 2.53, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIKey: FZCPGWIPQLHOPN-OOAIBONUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.51, ALogP 1.04, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c1
InChIKey: JPKHLHDPUMATMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 1.31, HBA 6, HBD 1, PSA 105.25, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: AGWYBKXTICVKLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.28, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: IPCITTDNVAJQPK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.47, ALogP 3.14, HBA 5, HBD 1, PSA 84.55, QED 0.5
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1CCCn1ccnc1
InChIKey: SMRWPOHCHCSTFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.94, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): CC(=O)NC1=C(OS(=O)(=O)c2ccc(C)cc2)CN(C)C1=O
InChIKey: DQQGEOTYVFSRGQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.36, ALogP 0.52, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1
InChIKey: BNLMZNHYUQVKBY-FSDCSDTHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.4, ALogP 1.97, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)Cc2cccs2)cc1
InChIKey: ZATRWQNCPMMJCE-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 274.35, ALogP 2.67, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1
InChIKey: WRDWTDOWGUAPRQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.39, ALogP 2.54, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: UGKVTLTXZYWVMW-APWZRJJASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.27, ALogP 3.96, HBA 4, HBD 2, PSA 75.99, QED 0.74
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1C(=O)O
InChIKey: TVXBRPGFQAXSST-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 414.87, ALogP 4.73, HBA 4, HBD 3, PSA 91.57, QED 0.53
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cccs1
InChIKey: AKTJAXKMJDHOHK-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 267.35, ALogP 3.83, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)ccc3C)nc1=O)CCC2
InChIKey: WETLPXINGDZZIL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.6, ALogP 3.42, HBA 6, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(Cl)cc1
InChIKey: VXNPHWULMKYVIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451, ALogP 5.26, HBA 5, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)OCC1CCCO1
InChIKey: CCUXJJLBGWMSRP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 202.21, ALogP 0.57, HBA 4, HBD 1, PSA 72.83, QED 0.66