lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCN(C)CC3)C(C)C)CC2)cc1
InChIKey: WDAGIRXNGFJCPT-NRFANRHFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 464.63, ALogP 1.31, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccc(OC)c(OC)c1
InChIKey: GJUZWIXEONOYKJ-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 346.45, ALogP 3.46, HBA 4, HBD 2, PSA 52.08, QED 0.46
Compound (SMILES): CCc1nc(-c2ccccc2)c2ccccn12.O=C(O)C(=O)O
InChIKey: PQOUKOINVVZSCI-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 222.29, ALogP 3.56, HBA 2, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): C=CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O
InChIKey: HMJUXZBAZBIJEW-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 358.46, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2
InChIKey: FBBFGAKNXBWOEG-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 313.41, ALogP 1.38, HBA 6, HBD 1, PSA 64.42, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C(C)NC(=O)c1ccc(OC)cc1
InChIKey: GJTBZDBKLYBYPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.55, ALogP 3.78, HBA 8, HBD 1, PSA 95.34, QED 0.37
Compound (SMILES): O=C1N2c3ccccc3CCc3cccc(c32)C1(O)C(F)(F)F
InChIKey: NLNATMYORVUROW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.28, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: CVWXODFBKWPROK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.53, ALogP 3.98, HBA 5, HBD 0, PSA 91.19, QED 0.38
Compound (SMILES): Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1C
InChIKey: HCIXPKJBPURXRO-NTEUORMPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 3.58, HBA 3, HBD 1, PSA 57.4, QED 0.73
Compound (SMILES): COC(=O)c1c(NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIKey: XLWWBJQNVNOMPN-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 427.78, ALogP 4.29, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1ccc(C)c(C)c1
InChIKey: FJKJTRQSDOXALG-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 313.35, ALogP 3.14, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2)cc1
InChIKey: YBVRTJDBOZNSNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 2.7, HBA 6, HBD 0, PSA 58.16, QED 0.56
Compound (SMILES): CC1CCCC(C)N1N=C(S)Nc1ccc(OC(F)F)cc1
InChIKey: MZONKCXQSXGSCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.42, ALogP 4.16, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIKey: BKUBHUUKMSUPKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.53, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): Cc1c(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1C
InChIKey: ZGGJNHAEEIWHKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 4.73, HBA 3, HBD 0, PSA 42.31, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: DLHOXGXMNAHJRF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.52, ALogP 3.76, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1ccc(F)cc1
InChIKey: QNBXMINQJAFUDZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.31, ALogP 3.05, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cl.OC(COCc1ccccc1)CN1CCc2ccccc2C1
InChIKey: PMKXWPSACWCNLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.4, ALogP 2.62, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: CZIJRSMWRCLKEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.96, ALogP 2.61, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccon2)c(F)c1
InChIKey: VARAQFFCSYGJPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.42, ALogP 1.17, HBA 6, HBD 1, PSA 87.91, QED 0.76
Compound (SMILES): COCC(=O)N(Cc1cc2ccc(C)cc2nc1O)c1ccc(OC)cc1
InChIKey: GQPOAHIWFZJEPH-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 366.42, ALogP 3.44, HBA 5, HBD 1, PSA 71.89, QED 0.72
Compound (SMILES): CC(C)CCNC(=O)c1cccnc1Sc1ccccc1
InChIKey: JTGUSWSNOSOFBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.43, ALogP 4.01, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: VDCABYZFTPNRFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.83, ALogP 4.54, HBA 2, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIKey: YPDKKDQEQCVQLC-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 350.42, ALogP 3.16, HBA 5, HBD 1, PSA 67.76, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: UEFWSPWIMWIHQH-ORODDYLBSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 909.15, ALogP 1.06, HBA 20, HBD 4, PSA 259.18, QED 0.06
Compound (SMILES): Cc1nc(C(N)=O)nc2ccccc12
InChIKey: RNRDSFASSMRPKU-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 187.2, ALogP 1.04, HBA 3, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): CCC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1
InChIKey: SKFNQKMRLQLJNG-STZFKDTASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.43, ALogP 4.96, HBA 3, HBD 2, PSA 53.07, QED 0.78
Compound (SMILES): CCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
InChIKey: HELUEMOUPYFJAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 4.32, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(Cc1nc(-c3ccccc3)no1)C2=O
InChIKey: SOXUDRNGHHCLQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.38, ALogP 2.74, HBA 5, HBD 1, PSA 88.33, QED 0.87
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: FPRAMBKOMHUTNN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.39, ALogP 2.65, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccc(N2CC(C(=O)NCc3cccnc3)CC2=O)cc1
InChIKey: ZVAUBKKITHPEBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1
InChIKey: NBLMOWWETLHYIM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.54, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(F)c1
InChIKey: VAONNPSATKFZFY-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 436.52, ALogP 3.21, HBA 6, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ADZIFSDZYDYNQJ-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 453.59, ALogP 4.88, HBA 6, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(O)c1ccc2c(c1)OCO2
InChIKey: UTDFIJFNHZQDFU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.29, ALogP 3.45, HBA 6, HBD 1, PSA 74.22, QED 0.81
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1
InChIKey: YXLYEBXIFRLICH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.52, ALogP 1.23, HBA 6, HBD 2, PSA 111.96, QED 0.71
Compound (SMILES): CCCCc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1.Cl
InChIKey: USOVQARZUOOVRS-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 335.45, ALogP 3.88, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3)nnc12
InChIKey: DHGAVOYURNIUHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.63, HBA 7, HBD 0, PSA 61.42, QED 0.36
Compound (SMILES): Cc1cnc(C)c(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)n1
InChIKey: UBNPJZNEUXAAFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.43, ALogP 2.47, HBA 7, HBD 0, PSA 71.18, QED 0.72
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(F)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: WWBZUKFCMRMEDN-UHFFFAOYSA-M
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 423.55, ALogP 5.28, HBA 3, HBD 0, PSA 35.11, QED 0.41
Compound (SMILES): CCCN(CC1CCCO1)C(=O)c1cc(COc2cccc(OC)c2)on1
InChIKey: BZJOZTFWRXXNON-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 3.29, HBA 6, HBD 0, PSA 74.03, QED 0.67
Compound (SMILES): C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: CPHQMFGZBFJIDQ-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 497.54, ALogP 2.93, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CC(NC1c2ccccc2-c2ccccc21)c1ccccc1
InChIKey: GCHPYYMTNJIRBC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 5.11, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1ccc(C2N=C(NCc3ccccc3)Nc3nc(C)cc(=O)n32)cc1
InChIKey: YLJSHUSEFTUBCI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.43, ALogP 2.98, HBA 6, HBD 2, PSA 71.31, QED 0.75
Compound (SMILES): CCCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CLCMNHVXQUIWHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.63, ALogP 3.79, HBA 8, HBD 0, PSA 82.13, QED 0.37
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccs1
InChIKey: TZDQVHLIIZAVBC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 2.2, HBA 5, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: KDCNTNXEHBRVFE-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 302.31, ALogP 2.12, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): CC(=O)OC(C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1cccnc1
InChIKey: ZDFTUGZYEMEEHY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.41, ALogP 1.54, HBA 6, HBD 1, PSA 102.43, QED 0.78
Compound (SMILES): Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C
InChIKey: HKMQKCCJKQPMBI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.39, ALogP 4.04, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: VEWBBSHQKBDQSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.9, ALogP 2.28, HBA 6, HBD 3, PSA 125.56, QED 0.36
Compound (SMILES): Cl.NCC12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: STJZVRFRDXOIPA-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 275.82, ALogP 4.14, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CCOC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIKey: IMUCJCZGLFRGMU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.35, ALogP 1.27, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc([As](=O)(O)c2ccc(O)c([N+](=O)[O-])c2)ccc1O
InChIKey: RPUDKIXEQSKILL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.13
Compound (SMILES): CCc1n[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIKey: DLZLHFSLTMPSJP-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 306.35, ALogP 1.8, HBA 5, HBD 3, PSA 107.97, QED 0.7
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: LXVPHYZCDSNFIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.32, ALogP 0.92, HBA 5, HBD 0, PSA 72.52, QED 0.82
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)O)cc(Nc2c3ccccc3nc3ccccc23)c1O
InChIKey: SRVIFDUIJBULOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.41, ALogP 3.78, HBA 6, HBD 4, PSA 136.82, QED 0.23
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1ccc(F)cc1
InChIKey: YTJAHNHPRRBGTN-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 442.58, ALogP 5.32, HBA 4, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIKey: UVYKWDIHLKBFSR-SFQUDFHCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.38, ALogP 5.03, HBA 3, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): COc1ccccc1CN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccncc1
InChIKey: PMPQVYBWMCLGMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.51, ALogP 4.13, HBA 5, HBD 1, PSA 84.67, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc2ccccc2n1
InChIKey: FVENWUDFYHYMRR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.39, ALogP 3.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIKey: ZCHWJXNWZFKCGU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 2.51, HBA 5, HBD 3, PSA 115.11, QED 0.63
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: WBXHOTZYFZTREL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.39, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: RZEKZBPKAKRCQZ-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 336.46, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(c2c(N3CCCCCC3)c(=O)c2=O)CC1
InChIKey: LMNASJHBOIDQQW-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 334.42, ALogP 1.44, HBA 6, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1
InChIKey: OWWJCOWRPZOEHI-YVMONPNESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.25, ALogP 2.67, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)s2)C1
InChIKey: WQHGZBFOVDTXEX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.9, ALogP 4.14, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: BKBILOAPTOSGRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.39, ALogP 1.16, HBA 5, HBD 1, PSA 92.78, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)no1
InChIKey: LGXDYGODSUHMJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 4, HBA 6, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-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 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-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 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): CC1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O
InChIKey: GWOAPMBNZFGLSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.28, ALogP 2.3, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): N#Cc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIKey: VUENPGQZQSDEJN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.61, ALogP 3.83, HBA 7, HBD 0, PSA 73.87, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)N1CCOCCOCCN(C(=S)Nc2ccccc2)CCOCCOCC1
InChIKey: AONDLFGWNROYGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 532.73, ALogP 3.46, HBA 6, HBD 2, PSA 67.46, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: JOMXVHAQPUVBCQ-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 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCN1CCCC1CNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIKey: GSYYIBKJDQAZAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.65, ALogP 4.34, HBA 5, HBD 1, PSA 57.58, QED 0.53
Compound (SMILES): O=C(NCC1CCS(=O)(=O)C1)NCC1CCS(=O)(=O)C1
InChIKey: XRWACAGETZYXEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.42, ALogP -0.84, HBA 5, HBD 2, PSA 109.41, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1Cl
InChIKey: GPTRNTWKKKKZGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.93, ALogP 2.76, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)CCCOc3cccc(C)c3)o2)cc1
InChIKey: FCTJFQWRZRXNKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIKey: IKKIBJIJWZYEDA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.37, ALogP 1.97, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1
InChIKey: ORPXEQOZVCQUKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.67, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccco1)NCC1CCCO1
InChIKey: OVVKKROODYGGJY-AATRIKPKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.26, ALogP 1.59, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2s1
InChIKey: RILIRNYMMAHQIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.34, ALogP 3.67, HBA 7, HBD 1, PSA 128.27, QED 0.56
Compound (SMILES): CCC(C(=O)NCc1ccncc1)c1ccccc1
InChIKey: RWQPVSKWCCBCND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 2.89, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccccc1
InChIKey: HMCUXHFBMUPXTH-QGOAFFKASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.51, ALogP 5.39, HBA 6, HBD 1, PSA 84.24, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2ccc(=O)oc2c1
InChIKey: QXAMGWKESXGGNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.27, ALogP 2.64, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JIPQSJMXFFTFRU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.49, ALogP 1.95, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc(O)c2ccccc2n1
InChIKey: UWMJPIRPHSUNGN-ZHACJKMWSA-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 301.35, ALogP 4.3, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1
InChIKey: FCGUGAFYRLKCKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 4.51, HBA 6, HBD 2, PSA 117.68, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccco1
InChIKey: JHERMBZHKYZGIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 3.44, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DNQTUYNIQNJZPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.37, ALogP 4.43, HBA 6, HBD 1, PSA 69.41, QED 0.64
Compound (SMILES): O=C(Nc1cccc(F)c1)NC1CCCCC1
InChIKey: XBECBKITPISKNU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.29, ALogP 3.28, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1c[nH]c2ccccc12
InChIKey: HESGHXFJBWLUTE-LJQANCHMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 2.79, HBA 3, HBD 3, PSA 83.22, QED 0.56