lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC1CCOC1=O
InChIKey: HLACLZGLEPGQAU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 334.76, ALogP 2.37, HBA 6, HBD 0, PSA 70.42, QED 0.8
Compound (SMILES): CCOC(=O)CC1(NC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)CCCCC1
InChIKey: NYHTYSIJNIKWIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.51, ALogP 3.34, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): N#CC1=C(N)N(c2nc[nH]n2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1
InChIKey: KIUQELBBJQZRFD-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 350.36, ALogP 2.25, HBA 6, HBD 2, PSA 111.69, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1
InChIKey: NWOAAYNBCRAOMF-GXDHUFHOSA-N
Target: Lytic switch protein BZLF1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03206
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of EBNA-1: fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of the Epstein-Barr virus-encoded protein, ZTA. (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 32034 nM (pChEMBL 4.489999771118164)
Descriptors: MW 295.34, ALogP 2.57, HBA 4, HBD 1, PSA 69.27, QED 0.68
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(F)c(F)c1
InChIKey: WNCAXTQCBQXLEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.34, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: KZORXZDASHXLJR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 510.57, ALogP 5.95, HBA 6, HBD 2, PSA 101.51, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccccc1C(=O)OCCC
InChIKey: MQHNKCZKNAJROC-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 250.29, ALogP 2.82, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)CC1
InChIKey: JRNYHHBIVKEIAZ-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 451.5, ALogP 2.03, HBA 7, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): CCc1nnc(N2C(=O)c3ccccc3C2(O)c2ccccc2)s1
InChIKey: GMEXJRIFQKMJOE-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 337.4, ALogP 2.95, HBA 5, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1cc(NCCN2CCOCC2)ncn1
InChIKey: XFIMMYHVLDNGQR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1F
InChIKey: YTCLNFRWWDXEMR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2Cl)n1C
InChIKey: UVPSERLTBAVDKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.95, ALogP 3.64, HBA 10, HBD 1, PSA 109.33, QED 0.45
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1
InChIKey: WZBQQXQHQKQUOW-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.41, ALogP 3.55, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): CCCn1c(NC(=O)c2cccc(C)c2C)nc2ccccc21
InChIKey: WCERJOZSLBOGKY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.4, ALogP 4.32, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: NAUKMVYHSOLHCJ-LJQANCHMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.39, ALogP 4.45, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): C#CC(C)(CC)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: RYYBEXACVIGLRR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.33, ALogP 2.28, HBA 5, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccc(F)cc1
InChIKey: ADJOMGJDSHDDHQ-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 286.31, ALogP 2.22, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(c1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIKey: CSEPBFMGIZWTGM-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 285.25, ALogP 2.6, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: MXUKUAUDOBDEMW-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 428.54, ALogP 3.48, HBA 5, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: FJRSZUQVSOZARE-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 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1
InChIKey: FKURCSDKQOQKAR-JXPCMBGASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.5, ALogP 2.52, HBA 10, HBD 1, PSA 151.69, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)O)cc1
InChIKey: OEEUWZITKKSXAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 192.21, ALogP 2.04, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1
InChIKey: COWVNMOMQWZPDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.15, ALogP 4.05, HBA 4, HBD 3, PSA 96.3, QED 0.58
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1CCc1ccccc1
InChIKey: CJFHKRUGTDUPBY-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 320.78, ALogP 1.38, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1
InChIKey: FATFSLLDLBEIBM-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 314.29, ALogP 2.86, HBA 5, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IJLDDMGPKOHKCK-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 425.51, ALogP 3.62, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1
InChIKey: BEZUOMXORDYREU-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.4, ALogP 4.36, HBA 5, HBD 0, PSA 62.29, QED 0.66
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)c1
InChIKey: PCPUQMOCGQIWSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.36, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nn1-c1ccccn1
InChIKey: JYEAYIMUNMXZIB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.33, ALogP 3.11, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: VMJRPDWSVRCKFM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 455.5, ALogP 3, HBA 8, HBD 1, PSA 127.56, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccccc1Cl
InChIKey: JZKJMFNKLGPCBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.28, ALogP 5.81, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: BEWRAVPVKMDUFX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 248.33, ALogP 1.14, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCNCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl
InChIKey: NSNKJOOOZMAUCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 0.99, HBA 5, HBD 3, PSA 83.36, QED 0.72
Compound (SMILES): CCOC(=O)c1cc2cc3ccccc3cc2oc1=O
InChIKey: SPTYKXZDMOHSHE-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 268.27, ALogP 3.12, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): O=C(O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n1
InChIKey: MZKHTVNYYXYNEB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 18938 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.42, ALogP 1.18, HBA 10, HBD 3, PSA 143.12, QED 0.5
Compound (SMILES): CCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC
InChIKey: ZRGFGZXGLWEWRE-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 387.51, ALogP 3.74, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccccc2OC)c2ccco2)cc1
InChIKey: WSOQDDOJOURXKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.02, HBA 6, HBD 2, PSA 106.87, QED 0.5
Compound (SMILES): Cc1ccc(CNc2ncnc3c2nc2n3CCCC2)cc1
InChIKey: YJYDZCQUGCTNGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.81
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: ULHJHZRCJYDLRA-SAPNQHFASA-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 445.5, ALogP 1.64, HBA 7, HBD 1, PSA 121.87, QED 0.37
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccc4c(NC(C)=O)cccc4n3)CC2CCO)c1
InChIKey: WRVFZWZQBZFSKH-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 448.57, ALogP 3.27, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): Cc1cc2c(c(=O)o1)C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: GEFMXKGETPFUHA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.31, ALogP 2.47, HBA 5, HBD 1, PSA 89.25, QED 0.8
Compound (SMILES): CC(=O)NCCC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: RWIJRTGBQGYHOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.4, ALogP 2.76, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)C1c1ccccc1Cl
InChIKey: PSJIYVOGVJEAKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.66, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cc(C)on3)c2)on1
InChIKey: NJRKDNZYSOIBHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.42, ALogP 3.87, HBA 6, HBD 1, PSA 98.23, QED 0.74
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2c1=O
InChIKey: ZDVSPAXLRKCXOH-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 438.5, ALogP 2.98, HBA 5, HBD 1, PSA 78.41, QED 0.6
Compound (SMILES): O=C(c1cc(C2CC2)nc2ccc(Br)cc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: QCGPTIWVWRWHLD-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 460.23, ALogP 4.3, HBA 4, HBD 1, PSA 65.79, QED 0.69
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NCCc1ccccc1
InChIKey: FTCUWTNHNWCHCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.46, ALogP 2.99, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CC1OC1(C)C(=O)C1=NNCC1c1ccccc1
InChIKey: QZEOHVOTGGMHDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.29, ALogP 1.48, HBA 4, HBD 1, PSA 53.99, QED 0.82
Compound (SMILES): CCN=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: KGMDWKCHZSVEBB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.17, ALogP 3.71, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: RMTRVIWTMILIDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.43, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCCCC1
InChIKey: KAHQPRLJGKTPAH-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 314.43, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1nc(-c2ccncc2)nc2ccccc12
InChIKey: VYCJYEUZHSBKOY-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 251.29, ALogP 3.09, HBA 4, HBD 0, PSA 47.9, QED 0.72
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JZALJKMCUUXBKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): Cc1cccc2c(=O)cc(CSCC(=O)Nc3ccc(Cl)cc3)[nH]c12
InChIKey: BJKRFDBLXYPYGN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.88, ALogP 4.36, HBA 3, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): O=C(CSc1nc(=O)n2ccccc2n1)NCCc1ccccc1
InChIKey: NNQRTRYDMXMPJR-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 340.41, ALogP 1.54, HBA 6, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): COCCNC(=O)CNC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: BMXBAMNCASIUQQ-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 298.39, ALogP 2.13, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CC(C)(C)P(=O)(N1CCOCC1)N1CCOCC1
InChIKey: BKFPKRXNLIDFIZ-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 276.32, ALogP 1.64, HBA 3, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): O=CC(Cl)P(=O)(N1CCCCC1)N1CCCCC1
InChIKey: UVWSSNNDUNEAHK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.75, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O
InChIKey: QQXNUDYQUGUCPB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.41, ALogP 1.58, HBA 9, HBD 1, PSA 104.51, QED 0.41
Compound (SMILES): COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1.Cl
InChIKey: LKXIGWWHJBFAKD-DKIIUIKKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 581.68, ALogP 1.76, HBA 12, HBD 3, PSA 183.38, QED 0.2
Compound (SMILES): CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIKey: PHRBMNCELVGVCC-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 399.45, ALogP 3.71, HBA 7, HBD 0, PSA 74.83, QED 0.41
Compound (SMILES): Cc1c(NC(=O)NC(=O)c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WMWZPVOHQWOZTM-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 368.37, ALogP 2.59, HBA 5, HBD 2, PSA 85.13, QED 0.75
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)N2CCOCC2)cc1
InChIKey: HDFUDZLQHHRVQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.48, ALogP 4.78, HBA 5, HBD 1, PSA 63.94, QED 0.53
Compound (SMILES): O=C1CSC2c3ccccc3C(=O)N2Cc2sccc21
InChIKey: PFZVUQQCZNSMTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.39, ALogP 3.33, HBA 4, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12
InChIKey: AAOGXTPEJATQRN-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 445.5, ALogP 3.3, HBA 6, HBD 2, PSA 92.25, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)Nc2cccc(C)c2C)cc1
InChIKey: IOBGTLPAKVFITP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.51, ALogP 5.32, HBA 4, HBD 1, PSA 60.33, QED 0.54
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21
InChIKey: RLTLXQYERPJJEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.31, HBA 6, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: KASOPZKTKZFKKI-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 355.38, ALogP 3.19, HBA 7, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): CCOc1cc(C2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl
InChIKey: XJIORAVYJZUKIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498, ALogP 5.44, HBA 7, HBD 2, PSA 83.39, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: MRIDWSGPHSDZEP-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 369.38, ALogP 3.34, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): COc1ccc(Nc2cc(=O)oc3ccccc23)cc1
InChIKey: RLYGOWSMMOJJCI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.55, HBA 4, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1CCCO1
InChIKey: PKEQXGWRIOAQRJ-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 260.12, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): C=CCN(CC(O)c1cccc([N+](=O)[O-])c1)C(C)CCc1ccccc1.Cl
InChIKey: SXNZLPDUNOSNEB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 354.45, ALogP 4.14, HBA 4, HBD 1, PSA 66.61, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)nc21
InChIKey: GGPSPTUQSOXPBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: AYGNEAPLGLWZHX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.38, ALogP 4.78, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c1
InChIKey: MTWQYDPPWLQHAI-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 401.49, ALogP 3.71, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): COc1ccccc1CCNC(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: GAIWUSQMDSSFMS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.43, ALogP 3.15, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F
InChIKey: DLZJORDORSRBIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.43, ALogP 4.25, HBA 6, HBD 1, PSA 68.92, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1
InChIKey: HNEKPSVKTUSSRZ-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 429.57, ALogP 4.87, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1
InChIKey: FDZCLGROJMHINZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.7, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(-c2cc(C)ccc2O)[nH]n1
InChIKey: CUNJFRGHSSFLOC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.8, ALogP 4.01, HBA 4, HBD 3, PSA 87.24, QED 0.66
Compound (SMILES): CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1
InChIKey: WHUUOISPINJTGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 6190 nM (pChEMBL 5.208000183105469)
Descriptors: MW 336.47, ALogP 3.17, HBA 9, HBD 0, PSA 69.38, QED 0.64
Compound (SMILES): CCSC(=S)c1c(C)nn(-c2ccccc2)c1O
InChIKey: HZPMNLCFIZYGSJ-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 278.4, ALogP 3.31, HBA 5, HBD 1, PSA 38.05, QED 0.87