lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1
InChIKey: JGYJCRUVWAQTJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIKey: YZDJENYCVVGHGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 3.96, HBA 6, HBD 1, PSA 98.08, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccc(F)cc1
InChIKey: GDRGALIKFCIICH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.3, ALogP 1.74, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccccc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: XLDGEEWAVVVKQN-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 428.5, ALogP 1.6, HBA 10, HBD 2, PSA 110.24, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N
InChIKey: BBGRRZHUVITJLE-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 280.37, ALogP 3.03, HBA 6, HBD 1, PSA 57.25, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccc(Cl)cc3c2NC(=O)CN2CCN(C)CC2)cc1
InChIKey: XUVYXXBBGXJNKQ-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 425.92, ALogP 3.81, HBA 5, HBD 1, PSA 65.79, QED 0.63
Compound (SMILES): CC1(C)C(c2ccccc2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIKey: YLQSHXHWFBZPBD-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 288.35, ALogP 2.31, HBA 4, HBD 1, PSA 66.61, QED 0.64
Compound (SMILES): CC1=C(C(=O)OC2CCCCCCC2)C(c2ccc(O)cc2)NC(=O)N1
InChIKey: ILRYIWFMBRWUEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 41870 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.44, ALogP 3.68, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)c1cccc(Cl)c1
InChIKey: SEMHRPKXIAZCLH-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 399.3, ALogP 5.9, HBA 4, HBD 0, PSA 53.75, QED 0.4
Compound (SMILES): CCNC(=O)NC(=O)CSc1ccccc1F
InChIKey: UTYZFTZBJUVUNL-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 256.3, ALogP 1.76, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1cc(C)nc(NC(=NC(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1
InChIKey: JTTYDMNYKUQWAL-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 461.96, ALogP 5.06, HBA 3, HBD 4, PSA 107.09, QED 0.25
Compound (SMILES): N#CC(C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: DWYOSQVMTRPGDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 2.82, HBA 7, HBD 0, PSA 88.34, QED 0.62
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)n2)c(C)c1
InChIKey: PNAMPPNOXIILGW-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 424.48, ALogP 4.26, HBA 7, HBD 1, PSA 86.75, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1
InChIKey: MMLPCYVMVZJQEH-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 309.45, ALogP 2.61, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: GFKOGDJCLVABAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.24, HBA 5, HBD 2, PSA 114.23, QED 0.5
Compound (SMILES): COCCN(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccco1
InChIKey: WTGNFVKVQCZYLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.38, ALogP 2.81, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(OC)c2)n1C
InChIKey: XZNIODDGTJDPML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.5, ALogP 2.92, HBA 9, HBD 1, PSA 104.57, QED 0.4
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2cc[nH]n2)C1
InChIKey: UIYKPIUAHOWXFT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 2.87, HBA 4, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): COCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
InChIKey: YFVSYSMVVCKJCH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 2.96, HBA 7, HBD 0, PSA 79.5, QED 0.69
Compound (SMILES): CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: PCJFSQOYMRYINF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.55, ALogP 4.81, HBA 6, HBD 1, PSA 93.95, QED 0.38
Compound (SMILES): CCOc1ccccc1CNc1nc2ccccc2n1C
InChIKey: MMNTVKDITYUZPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 3.58, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NNC(=O)c3ccc(C)cc3)n2)cc1
InChIKey: SWEGTJKIQAWAFT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.45, ALogP 3.83, HBA 5, HBD 3, PSA 83.12, QED 0.6
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccs1
InChIKey: QXAWIKOPTGQDGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 3.92, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: IKTNULKGYPBHNL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 2.26, HBA 4, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Cl)c(C)c2)cc1OCC
InChIKey: JQZJIAIICSQEAK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.97, ALogP 4.7, HBA 5, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)NC(=O)NC1CCCCC1
InChIKey: FOIOGYRLHQJSCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 1.31, HBA 4, HBD 3, PSA 107.61, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1c(C)noc1C
InChIKey: JNZBSSJTOIJVLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.4, ALogP 3.86, HBA 7, HBD 1, PSA 92.05, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1
InChIKey: HQXUDEIDSCGCRL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.82, ALogP 2.08, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1ccc(F)cc1
InChIKey: CODNVWUHDWSLPJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.46, ALogP 3.91, HBA 9, HBD 1, PSA 92.31, QED 0.27
Compound (SMILES): CSc1ccccc1C(=O)C1CCCN(C(=O)NC(C)C)C1
InChIKey: BPVZURQQLIRNTC-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 320.46, ALogP 3.42, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(NC(=O)c1ccco1)C(Cl)(Cl)Cl
InChIKey: IAILDZUHGRJLHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.66, ALogP 3.84, HBA 3, HBD 1, PSA 45.48, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1C
InChIKey: BOMJMJSRWUWDIT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.41, ALogP 2.4, HBA 5, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)c2ccc(C)cc2)c2ccccc2n1
InChIKey: NRQMBTHVPQQMRC-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 380.47, ALogP 3.05, HBA 5, HBD 2, PSA 83.98, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: GKZRJJSEQBLJOO-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.99, ALogP 4.16, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): OCCN(Cc1ccccc1)C(S)=NC1CCCCC1
InChIKey: NEBIDHFDBHBTKN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.45, ALogP 3.1, HBA 2, HBD 2, PSA 35.83, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIKey: BVAYZVVKMGUPOB-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 344.48, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: VFEJRDFCDSYVQE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.42, ALogP 3.53, HBA 5, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): Cc1nn(Cc2c(F)cccc2Cl)c(=O)c2ccccc12
InChIKey: ACRJCKUUJWCUNO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 302.74, ALogP 3.55, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CN(C)Cc2cccs2)cc1Cl
InChIKey: BWDDYLLLPIDFFX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.83, ALogP 3.48, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIKey: RHDPXARHSBWBDU-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 405.5, ALogP 4.07, HBA 5, HBD 1, PSA 57.95, QED 0.64
Compound (SMILES): O=C(Nc1cccc(O)c1)C(Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: FGMQQTLUGPSKQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.47, ALogP 4.39, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCCOCCn2cnc3ccccc3c2=O)cc1
InChIKey: UBFTVHQPAFSANP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.46, ALogP 3.79, HBA 5, HBD 0, PSA 53.35, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1C
InChIKey: JSHQMHPOQIOUQR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.41, ALogP 2.28, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1
InChIKey: MHTAAZFSKJMLLM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.44, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3s2)c1
InChIKey: PUMQIHKLYVQPMM-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 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C
InChIKey: NYAVTQBQPCFFBE-JXMROGBWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.45, ALogP 5.01, HBA 3, HBD 1, PSA 52.89, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIKey: XGHKZYBUOLPQDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.3, ALogP 2.55, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(NC(=O)N2CCOCC2)c1C
InChIKey: RYKTYLOBFKUIPA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 1.67, HBA 4, HBD 2, PSA 83.66, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3nc(N)ncc3C(=O)N1CC2
InChIKey: PJKYNFVMJFLWCO-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.36, ALogP 1.37, HBA 6, HBD 1, PSA 90.57, QED 0.9
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)C(=O)NCC2CCCO2)cc1
InChIKey: PCDUKHZFLNUGPH-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 348.4, ALogP 1.88, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)OCc1ccccn1
InChIKey: VGRNTLUBZUKSBA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.15, ALogP 3.67, HBA 3, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl
InChIKey: VAGQHHYJRYTZRI-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 360.89, ALogP 5.09, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIKey: OHUWHUWAHCTAOX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.4, ALogP 1.92, HBA 6, HBD 1, PSA 75.19, QED 0.87
Compound (SMILES): O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1F
InChIKey: GXJHMBNEICRXTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.44, ALogP 3.56, HBA 4, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)N(CC(N)=O)c1ccccc12
InChIKey: ZXDXIRCEHKWLHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.44, ALogP 0.52, HBA 8, HBD 2, PSA 151.25, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1
InChIKey: CEPJLWDSCYGKCD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.91, ALogP 2.09, HBA 7, HBD 1, PSA 105.14, QED 0.74
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1Nc1ccccc1
InChIKey: IVHYKVOJOGRKBX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.28, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1
InChIKey: QXGNNQBRXNALCC-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 368.5, ALogP 3.64, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: BIDHLDZOWYWTMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.82, ALogP 5.35, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(OC(=O)N3CCOCC3)ccc21
InChIKey: QKNLACDWZIVPCE-PDGQHHTCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.36, ALogP 3.13, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AGTDEVRMJDHEOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.81, ALogP 3.7, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCCN2C)c(C)c1.Cl
InChIKey: NOAZPCAFFPTCJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.38, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)c1csc(N)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: ZSZSPRIPTVJZDS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.32, ALogP 3.08, HBA 6, HBD 1, PSA 95.46, QED 0.53
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2ncc(Br)s2)n1
InChIKey: ZOVAHQFLJJOZOH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.04, ALogP 2.65, HBA 5, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): C=CCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c2ccccc21.Cl
InChIKey: LLNPKYWOOQCNGJ-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 353.42, ALogP 2.56, HBA 6, HBD 2, PSA 72.4, QED 0.61
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1cccs1
InChIKey: FXNGJECYSKUOFV-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.5, ALogP 3.26, HBA 8, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): COC(=O)c1cccnc1N=C(S)NNC(=O)c1ccccc1
InChIKey: AICRJSOJSMKVPP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.37, ALogP 1.72, HBA 5, HBD 3, PSA 92.68, QED 0.26
Compound (SMILES): O=C(NCC1CCCO1)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIKey: LDOBUKYHRLKRBG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.4, ALogP 3.45, HBA 5, HBD 2, PSA 68.18, QED 0.83
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1
InChIKey: URUNWFBBMREIQL-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 397.46, ALogP 2.47, HBA 8, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): CCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21.[I-]
InChIKey: GMYSPECKFNRGFV-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.35, ALogP 3.05, HBA 2, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIKey: APBSWLNZEMLWTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.33, ALogP 4.84, HBA 4, HBD 2, PSA 88.52, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)N1CCOCC1
InChIKey: HOVBZXKNYZQPER-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.48, ALogP 1.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)c1
InChIKey: BKTJMVLGAXUUAB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.49, ALogP 0.92, HBA 8, HBD 3, PSA 141.95, QED 0.61
Compound (SMILES): CN1C(=O)c2cccc(NC(=O)C3CCCCC3)c2C1=O
InChIKey: WEOZVLMUNIPPLQ-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 286.33, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cn1c(/C(C#N)=C(\O)COc2ccc3ccccc3c2)nc2ccccc21
InChIKey: CBKGYWIIQFJSAA-UZYVYHOESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.4, ALogP 4.6, HBA 5, HBD 1, PSA 71.07, QED 0.43
Compound (SMILES): CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: CNXOFSDITGCKTN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.44, ALogP 3.29, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: BYDQCQOKDBQRQM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.52, ALogP 2.7, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)NCCc3ccccc3)cn2)cc1
InChIKey: MKKBIFXSOIDZCG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.42, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(O)cc3)c2c1C
InChIKey: VCSVHMZXGGPANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.35, ALogP 3.76, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CCc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIKey: NTSPMJDJCMWLIZ-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 308.34, ALogP 3.71, HBA 3, HBD 2, PSA 63.35, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: LYDSZJCCCPUMET-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 2.38, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C=CCOc1c(Br)cc(CNc2nccs2)cc1OC
InChIKey: SGSKHERVPKYTCD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 355.26, ALogP 4.09, HBA 5, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: NVBYJSDGCXDSDE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.9, ALogP 3.31, HBA 6, HBD 2, PSA 118.12, QED 0.56
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccccc3)o1)C(C#N)=C(N)O2
InChIKey: LRKQBNPFDGXOQD-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 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccccn2)Cc2ccccc2Cl)cc1
InChIKey: PTQSPCHNQRFFRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.93, ALogP 5.14, HBA 3, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(N4CCc5ccccc54)nc3C2)c(OC)c1
InChIKey: NKKMTVJCSQIMQX-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 401.47, ALogP 4.1, HBA 6, HBD 0, PSA 64.55, QED 0.66
Compound (SMILES): O=C(NC(=O)c1cccc(F)c1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIKey: DTBMGNLTMCQNKD-GOEBONIOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.39, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)C1
InChIKey: SEDWIEYZTOLELE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.59, ALogP 4.51, HBA 8, HBD 0, PSA 55.43, QED 0.36