lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: HSMLFVDULRKDJL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.94, ALogP 3.77, HBA 7, HBD 0, PSA 68.96, QED 0.5
Compound (SMILES): COc1cc2nc(S)nc(NC3CCCCCC3)c2cc1OC
InChIKey: ZSTNWTKQUGGXAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.46, ALogP 4.07, HBA 6, HBD 2, PSA 56.27, QED 0.5
Compound (SMILES): O=C(O)COc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIKey: QRDNEVXKPVQSKQ-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 444.44, ALogP 3.2, HBA 6, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): O=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: NKXCLUMPGSTRKB-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 422.29, ALogP 2.25, HBA 6, HBD 0, PSA 89.98, QED 0.69
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ZPHKIJHPMZCGOP-XFWJURFQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.68, ALogP 5.04, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)n1
InChIKey: VECYBSYEYKOEKL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4542 nM (pChEMBL 5.340000152587891)
Descriptors: MW 454.55, ALogP 3.07, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2
InChIKey: AJKKJUZSLUDGHZ-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 351.36, ALogP 2.2, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCSCC2)n1
InChIKey: RBKQUGLBUHATHL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.34, ALogP 2.12, HBA 4, HBD 0, PSA 39.92, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIKey: XHKMCZQNJSJJGR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.25, ALogP 3.05, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCc1cc(C(c2ccc(OC)c(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: VPQVTJYLBKHPAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.6, ALogP 5, HBA 6, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: UEQKKWTVQWJQFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.35, HBA 6, HBD 2, PSA 92.12, QED 0.71
Compound (SMILES): C=C(C)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIKey: RGELWQWWGGEGNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.59, ALogP 4.62, HBA 6, HBD 0, PSA 38.13, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Cl)c(NCc2cccs2)c1
InChIKey: GAQBFHCVQQXSMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.74, ALogP 3.71, HBA 3, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: GSTSNVJYQATXSE-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 299.33, ALogP 1.89, HBA 5, HBD 1, PSA 86.8, QED 0.38
Compound (SMILES): COCCCN=C(S)NC1CCCCC1
InChIKey: GSJLRVBLMDYVAG-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 230.38, ALogP 2.23, HBA 2, HBD 2, PSA 33.62, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(S)=N1
InChIKey: BQZLSAVUOZKFFZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.39, ALogP 2.46, HBA 5, HBD 2, PSA 59.92, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1OC
InChIKey: UUQPGNHXKFCCKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.33, ALogP 2.45, HBA 4, HBD 3, PSA 102.68, QED 0.79
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)N1CCc2ccccc2C1
InChIKey: LOWOFPQQGLUHES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.47, ALogP 2.79, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1
InChIKey: GKBJENSXCMUQJU-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 353.45, ALogP 3.32, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2F)nc1
InChIKey: JTPLWEDCOMLFRD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.2, ALogP 2.87, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)c(C)cc(=O)n2CCC(=O)O
InChIKey: IJPMOOLUWLFNOJ-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 245.28, ALogP 2.09, HBA 3, HBD 1, PSA 59.3, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1
InChIKey: VYFXUXIIARKBGX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 291.38, ALogP 2.1, HBA 4, HBD 2, PSA 84.55, QED 0.89
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1
InChIKey: UTGCUUGQSWETEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.57, ALogP 3.41, HBA 7, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1
InChIKey: MROVGLNOKOFSII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.97, ALogP 3.2, HBA 8, HBD 1, PSA 114.1, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)Nc1nncs1
InChIKey: CBLBCHIQSACVGE-UXBLZVDNSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 256.29, ALogP 2.08, HBA 5, HBD 1, PSA 78.67, QED 0.67
Compound (SMILES): COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIKey: KAIDGKQCJAUSQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: OQBGSJSLIPPEBA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.46, ALogP 4.95, HBA 6, HBD 1, PSA 85.61, QED 0.37
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1
InChIKey: QSUVKWTWEUNMME-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 424.45, ALogP 3.14, HBA 7, HBD 0, PSA 95.97, QED 0.47
Compound (SMILES): CCC(CC)C(=O)NCCNC(=O)C(CC)CC
InChIKey: YABMFQPTRFLMRD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.39, ALogP 2.09, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: ASXSMJDVKZSOJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.41, ALogP 3, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): CC(=O)C(=NNc1ccc(C(=O)O)cc1[N+](=O)[O-])C(C)=O
InChIKey: JNNKQQPGCFEXOQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.24, ALogP 1.24, HBA 7, HBD 2, PSA 138.97, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1
InChIKey: HYWNDRWZBNIAJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.45, ALogP 1.34, HBA 5, HBD 0, PSA 79.39, QED 0.76
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1
InChIKey: IGFRMDMTZOXULA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.43, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4C)cc23)cn1
InChIKey: UMTYOTUYKXEPIW-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 341.42, ALogP 4.32, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCN(C)C3)c1
InChIKey: DMDSURZRBVWVKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 452.58, ALogP 4.59, HBA 6, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: RHYRBJPJWNQOPR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using DAP as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1849, AID1852, AID2264]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 287.75, ALogP 3.35, HBA 4, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)CCn1c2ccccc2c2ccccc21
InChIKey: YMZXQOZXMNYOEJ-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 366.49, ALogP 3.67, HBA 3, HBD 3, PSA 58.42, QED 0.21
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: KGKFCPHSLHZTNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.01, ALogP 6.41, HBA 5, HBD 1, PSA 59.22, QED 0.39
Compound (SMILES): COCCCNc1ncnc2sc3c(c12)CCC(C)C3
InChIKey: ROPXRSBYESTOOU-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 291.42, ALogP 3.26, HBA 5, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: GEWAHXKBYFERNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.27, ALogP 2.64, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): C=CCn1c(Oc2cc(C)ccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JJVPINNJXFOOJE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.38, ALogP 2.03, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIKey: TVCKGOVWZJUTNR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.74, ALogP 1.78, HBA 4, HBD 1, PSA 58.1, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1
InChIKey: GPLKVXDMPZFCQV-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 358.44, ALogP 2.21, HBA 5, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1Cc1ccccc1
InChIKey: NQLKMXCVTVGQLV-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 405.52, ALogP 3.8, HBA 5, HBD 0, PSA 53.51, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NCCCc1ccccc1
InChIKey: YRVKYJIJDOEUHJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.34, ALogP 2.98, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1
InChIKey: ISZUWEQPARLUTC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.48, ALogP 6.5, HBA 4, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): COc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1O
InChIKey: GGPYGVYOXGVFMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 6.21, HBA 6, HBD 1, PSA 55.24, QED 0.38
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: FHCQQFKEXDBXSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.34, ALogP 2.03, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccccc2Cl)n1
InChIKey: DNPPDKIBYATNPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.92, ALogP 4.56, HBA 5, HBD 0, PSA 59.92, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIKey: KLXXPBMTGYQVKE-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 409.46, ALogP 3.3, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)c(OC)c1
InChIKey: IPESRDPCLWOYLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.55, ALogP 4.47, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GBDLVQATRMVPLC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.57, ALogP 3.47, HBA 8, HBD 0, PSA 71.58, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)C1
InChIKey: GTIFOZICXBXELE-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 330.38, ALogP 1.88, HBA 5, HBD 0, PSA 70.83, QED 0.61
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCSc1ccccc1
InChIKey: JWDMCXBGHZSRPB-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 398.48, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
InChIKey: BVRGBIVAVYBKHB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.35, ALogP 1.52, HBA 7, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(S)=Nc2ccc(C)c(C)c2)c1
InChIKey: FQNGOAUBPDFJFA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.59, ALogP 4.37, HBA 4, HBD 2, PSA 71, QED 0.4
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)cc1
InChIKey: GBHIPHOGLQHORF-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 400.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIKey: LNEPHJDEGGSBDP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.73, ALogP 3.37, HBA 4, HBD 2, PSA 84.27, QED 0.36
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3nc2O)OCCO4)CC2CCCO2)c1
InChIKey: OSBOQHBNQJPOMY-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 498.56, ALogP 3.28, HBA 8, HBD 1, PSA 115.26, QED 0.49
Compound (SMILES): Oc1c(C(c2cccs2)N2CCN(c3ccccc3)CC2)ccc2cccnc12
InChIKey: RPHVVIUFERTCNZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.54, ALogP 4.91, HBA 5, HBD 1, PSA 39.6, QED 0.53
Compound (SMILES): C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1
InChIKey: DKTGSDOVAVZDAS-XGNPJVMSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.46, ALogP 1.62, HBA 6, HBD 2, PSA 137.88, QED 0.53
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: QTHVBUNPYOSGEI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.56, ALogP 3.35, HBA 5, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIKey: KYRKWIBHKORESP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.47, ALogP 2.51, HBA 8, HBD 1, PSA 134.07, QED 0.37
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: HBAWQHXELJEHHK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.35, ALogP 2.4, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1nc2ccccc2n1CCOc1ccccc1
InChIKey: VVTVADLSZISYBN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.32, ALogP 3.42, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIKey: WHKRFCMSRHWNGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.57, ALogP 0.09, HBA 10, HBD 0, PSA 80.77, QED 0.51
Compound (SMILES): Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1
InChIKey: IYJMSEMFSSBVGH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.6, ALogP 3.84, HBA 7, HBD 1, PSA 80.76, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCSC1c1ccco1
InChIKey: GYBNNSZJCAPPOA-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 329.83, ALogP 3.37, HBA 4, HBD 0, PSA 50.52, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1
InChIKey: KOEASSKUJYGXOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 3.9, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Cl)cc2)N1Cc1ccco1
InChIKey: HVPVWMSNZNCZPF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 4.77, HBA 4, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1
InChIKey: AOMRGESQCJWXMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.46, ALogP 4.17, HBA 5, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): CC(C)=NNc1ncnc2[nH]cnc12
InChIKey: XFVMXPHMLRAJJB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 190.21, ALogP 1.16, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: FONOUOJTRFKLOG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): CCCCCCCc1c(C#N)c(N)nc(S)c1C#N
InChIKey: FTBNJXNDKXNFJR-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 274.39, ALogP 3.21, HBA 5, HBD 2, PSA 86.49, QED 0.62
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1cc[nH]n1
InChIKey: RYEZJPYQGJRCNM-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 230.23, ALogP 1.1, HBA 4, HBD 3, PSA 90.86, QED 0.41
Compound (SMILES): S=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1
InChIKey: XBTMQQSUVNBBHH-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 275.2, ALogP 3.79, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): COP(=O)(OC)C1(O)C(=O)Nc2ccc(Br)cc21
InChIKey: BCZMAKQAAIAQAY-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 336.08, ALogP 2.03, HBA 5, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): CCc1ccccc1N=C(S)N(CCN1CCCCC1)Cc1ccco1
InChIKey: DLUPMZZQKRUYPB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.55, ALogP 4.75, HBA 3, HBD 1, PSA 31.98, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(Cl)c1
InChIKey: HREHKDRBVQDLEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.74, ALogP 2.19, HBA 4, HBD 2, PSA 78.87, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
InChIKey: FFTDENXSAXUNNN-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 420.24, ALogP 3.07, HBA 6, HBD 2, PSA 95.06, QED 0.66
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NC(C)C)cc(Cl)c1O
InChIKey: CBFUBOALPHKYAS-ONNFQVAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.74, ALogP 2.49, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: SUVFFXSJMDUZDY-IGGKLASJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.5, ALogP 1.79, HBA 7, HBD 1, PSA 100.16, QED 0.55
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCOCC1
InChIKey: VCGHFABJIIJSDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.3, ALogP 1.27, HBA 3, HBD 2, PSA 82.63, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1
InChIKey: RXZVHHLZFQTRNP-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 303.31, ALogP 2.05, HBA 5, HBD 0, PSA 72.91, QED 0.8