lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: IVMISDZAXBPWEG-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 470.62, ALogP 4.11, HBA 5, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): Cc1nc2nc(-c3ccco3)nn2c(O)c1Cc1ccccc1
InChIKey: ODEWIVCYRRLYGA-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 306.32, ALogP 2.99, HBA 6, HBD 1, PSA 76.45, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc3c(C)n(Cc4cccc(Cl)c4)c(C)c3c2=O)cc1
InChIKey: MCEIEJBPIUCVNV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.93, ALogP 4.16, HBA 6, HBD 1, PSA 78.15, QED 0.48
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: PZROWQNELNDFKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.41, ALogP 4.41, HBA 5, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C)c2=O)cc1
InChIKey: UEKFKKRVUSUXKW-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 420.53, ALogP 4.59, HBA 6, HBD 0, PSA 53.23, QED 0.47
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)N1CCCC1
InChIKey: OTJYYVVGHBKIHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.33, ALogP 0.72, HBA 6, HBD 2, PSA 95, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIKey: SCMBCNUWOKETKH-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 397.46, ALogP 1.9, HBA 8, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: BIJCVBSYTKBOCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.57, ALogP 4.6, HBA 5, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CCCn1nnc(NC(=O)c2ccco2)n1
InChIKey: DFAKOYAKHWMEQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 221.22, ALogP 0.93, HBA 6, HBD 1, PSA 85.84, QED 0.83
Compound (SMILES): CC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cn1
InChIKey: ZBHADTGIPZFUGQ-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 297.77, ALogP 1.98, HBA 6, HBD 1, PSA 72.7, QED 0.87
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)c(C)c1
InChIKey: XIRDBPGMEFCAKU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.56, ALogP 4.26, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C
InChIKey: AXIVSTHBJFCRNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.23, ALogP 4.02, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YRVHFKOBSRYLJE-DSYPUSFNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 551.62, ALogP 1.06, HBA 8, HBD 6, PSA 211.58, QED 0.16
Compound (SMILES): Cc1nnsc1C(=O)Oc1ccc(C(C)C)cc1
InChIKey: VCIJETNHKSUKEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: WXQYQNNUWZECQN-RAXLEYEMSA-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 377.42, ALogP 2.79, HBA 6, HBD 1, PSA 109.62, QED 0.48
Compound (SMILES): O=C(CC1Oc2ccccc2NC1=O)NCCCN1CCOCC1
InChIKey: BBASNBUMLFTQBS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.39, ALogP 0.61, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: QOCOJJFPPCDSEM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.34, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: JBEADAUILHVYHM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 506.97, ALogP 4.86, HBA 5, HBD 1, PSA 96.69, QED 0.42
Compound (SMILES): COc1cccc(C(=O)N2CCCc3ccccc32)c1
InChIKey: QWAFFOCOBWNZAI-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 267.33, ALogP 3.29, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
InChIKey: DATGNBAKWXHSMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.32, ALogP 4.74, HBA 4, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CCOC1(OCC)N=C(N)C2(C#N)C(c3cccc(C)c3)C12C#N
InChIKey: PZQOZGDLZLQNMT-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 324.38, ALogP 2.21, HBA 6, HBD 1, PSA 104.42, QED 0.84
Compound (SMILES): N#Cc1cnn2c(NC3CCCC3)c(-c3ccc(Cl)cc3)[nH]c12
InChIKey: BGBAPHFOUUYQPS-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 325.8, ALogP 4.21, HBA 4, HBD 2, PSA 68.91, QED 0.76
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)nc1
InChIKey: GDFHWMRKPNTHRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)c1ccc(F)cc1
InChIKey: OCVNCPWNTFJFMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1ccc(=O)n(CC(=O)O)c1
InChIKey: ZKDUMDUOAOANGR-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 167.16, ALogP 0.24, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): CCc1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IJZHTBZPZQSSAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.5, ALogP 1.08, HBA 8, HBD 0, PSA 90.09, QED 0.57
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1
InChIKey: LQDFXOHFMFKOAZ-CCEZHUSRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.41, ALogP 4.67, HBA 4, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CC(/C=C/c1ccc(C)o1)=C\C(=O)O
InChIKey: HFJUOHSFXVJLLK-VSAQMIDASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.21, ALogP 2.63, HBA 2, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccc(COc2ccccc2Cl)o1
InChIKey: JEYRUFIOEYCCDP-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 439.86, ALogP 3.08, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCCC3)c3ccccc3C(=O)N2C)cc1
InChIKey: DALVEJRMRIXIMC-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 378.47, ALogP 3.62, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: RCQCXXIRFQWMCB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 4.75, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1nn(CC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn12
InChIKey: ZDRRLKRLSHZVEC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 11356 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.63, ALogP 3.33, HBA 7, HBD 1, PSA 84.53, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CCC4)C2=O)cc1
InChIKey: VGRHNEINHUPZEI-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 379.44, ALogP 2.87, HBA 6, HBD 0, PSA 83.29, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(N)=O)cc1
InChIKey: QTDUZCWNKUSCAN-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 378.43, ALogP 2.65, HBA 7, HBD 1, PSA 116.4, QED 0.66
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C#N)cc4F)c3)nc2c1
InChIKey: GKWCANPIMTZTSK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.84, ALogP 6.03, HBA 4, HBD 1, PSA 78.92, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1
InChIKey: GQBLQOSTFOGIEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.5, ALogP 3.6, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4nc(O)ccc4c3)CC2)c1
InChIKey: CBBVWGLSPYCDGE-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 397.5, ALogP 3.07, HBA 5, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: NRCIVLRXSIPAOZ-BUHFOSPRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.45, ALogP 5.35, HBA 3, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: XTLKDZSKKIFLKQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 368.8, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.8
Compound (SMILES): CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: AFUKJCFGWHGPQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.34, ALogP 2.35, HBA 5, HBD 1, PSA 99.18, QED 0.3
Compound (SMILES): CCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1
InChIKey: TWJWBUDEEJXINF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 3.19, HBA 3, HBD 2, PSA 47.61, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)oc2ncn(C)c(=O)c12
InChIKey: MUYIVQXCZFAKMI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 0.91, HBA 6, HBD 1, PSA 80.37, QED 0.86
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)c1
InChIKey: GSHATTGVICZJAR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.54, ALogP 3.84, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIKey: XCFJXRYOUFYJBT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.56, HBA 5, HBD 2, PSA 85.89, QED 0.78
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: SNQCIOGOIWMAFA-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 375.45, ALogP 2.38, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1
InChIKey: YDDDDCBUUUQKSF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 358.26, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NC2CCC(C)CC2)cc1
InChIKey: OJVGSOJESGGWNZ-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 304.39, ALogP 2.01, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCN(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: XKDKQCHPOMIIGR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.91, ALogP 2.34, HBA 5, HBD 1, PSA 83.13, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1[nH]nc2ccccc12
InChIKey: LJGKSOUQOFWWST-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 299.76, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CC1Cn2c(nnc2-c2cc3ccccc3cc2O)S1
InChIKey: QTSVSHZDVQRJCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 3.3, HBA 5, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccn2c1CCC#N
InChIKey: XZOWQHLODLVFMU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.35, ALogP 3.84, HBA 5, HBD 0, PSA 88.41, QED 0.4
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIKey: FZOGMIULPUVPDY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.51, ALogP 4.52, HBA 5, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C(O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)O)n1
InChIKey: SHQLWOXSELNHNR-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 337.33, ALogP 0.27, HBA 5, HBD 4, PSA 145.69, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)CSc2nnc3ccccn23)c(Cl)cc1Cl
InChIKey: XRYITOZCCDFYJK-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 368.25, ALogP 3.47, HBA 6, HBD 1, PSA 72.18, QED 0.71
Compound (SMILES): Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)nc12
InChIKey: VWKSSDHHKFBLKY-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 314.39, ALogP 4.89, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: HUFUOZVFTVNIOT-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 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1
InChIKey: UCRHAOPUVYUMBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.78, ALogP 2.44, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: TWMWGHSKAADTLK-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 488.39, ALogP 1.91, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)c1C
InChIKey: ZWWMRKUCKBRQOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.61, ALogP 1.24, HBA 5, HBD 0, PSA 73.4, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N2CCc3cc(CNS(=O)(=O)c4ccc(F)c(Cl)c4)ccc32)c1
InChIKey: MIMBDSGPRCRWLI-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 458.94, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)N2C(=O)CSC2=N1
InChIKey: JJFSAPVMKYCMBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.8, HBA 5, HBD 1, PSA 74.91, QED 0.88
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccccc3)nc12
InChIKey: DGNBKSFUEBKGSH-JLHYYAGUSA-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 346.35, ALogP 2.19, HBA 6, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c2ccccc12
InChIKey: LXHCRNLYOQJFHB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.47, ALogP 4.1, HBA 6, HBD 1, PSA 82.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: YKEDMQDSYPPBBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.54, ALogP 3.85, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): C=CCN(CC=C)CCCOc1ccccc1C(=O)OC.O=C(O)C(=O)O
InChIKey: QVOHCHUBWWFPNQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C
InChIKey: MKQMUNOREYYXHY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.24, ALogP 2.99, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(N)=O)c1C
InChIKey: DKJSINWGFCIQOY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.41, ALogP 1.41, HBA 9, HBD 2, PSA 141.57, QED 0.61
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OC
InChIKey: JAZVZEZDLADSQO-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 380.44, ALogP 4.57, HBA 5, HBD 2, PSA 76.6, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1
InChIKey: XKEMWIBTCZNUST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.5, ALogP 3.96, HBA 7, HBD 1, PSA 77, QED 0.65
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
InChIKey: UAMQDUVSZJLGLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.39, ALogP 2.66, HBA 3, HBD 1, PSA 70.24, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1
InChIKey: XRCRLODIDWNKCH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.34, ALogP 3.07, HBA 6, HBD 1, PSA 86.48, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCCc1ccc(OC)c(OC)c1.Cl
InChIKey: WPCMEULVIVQFOW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.39, ALogP 2.85, HBA 5, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2cccc(C(F)(F)F)c2)C3CCC1
InChIKey: DPOCNKLSZDMQFJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.43, ALogP 5.5, HBA 2, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1
InChIKey: KRBFPDJJGKQQAD-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 346.87, ALogP 3.54, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CCl)nc2ccccc2c1C.Cl
InChIKey: KUKUZNRWSWRIKY-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 263.72, ALogP 3.46, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: ZTWZVHDVXAIRRS-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 420.82, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1
InChIKey: MLXPZXPPRLGORZ-GRSHGNNSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)C
InChIKey: XIQVKKKEEYSRKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.39, ALogP 1.92, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cc1cc(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)no1
InChIKey: HFJDLXAEFQXFFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 2.71, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1
InChIKey: PMISBRGEZDFBQM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 303.34, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(Cn1c(C(=O)NCC2CCCO2)cc2sccc21)c1ccccc1
InChIKey: WJUXWAWKBAHADK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 3.49, HBA 5, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)CC(O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: WEXBZFNAXBELQT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.56, ALogP 4.69, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCCC(C(=O)O)C1
InChIKey: DQMYSNIYBRSFDO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.34, ALogP 0.21, HBA 5, HBD 1, PSA 92.5, QED 0.86
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1
InChIKey: YWWAYCHHAHHAMJ-NLRVBDNBSA-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 494.54, ALogP 5.53, HBA 8, HBD 2, PSA 111.21, QED 0.26