lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: AWUVLJCDYKHEAY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.39, ALogP 4.84, HBA 9, HBD 0, PSA 109.75, QED 0.36
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1
InChIKey: GWIKAAHLVJNAMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.98, ALogP 4.28, HBA 8, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c(Cl)c1
InChIKey: WGKFOGKAUUGXBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.7, ALogP 4.59, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: BHGTWWPQQDXYSJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): C=Cc1ccc(Cn2c(=O)n(C)c(=O)c3sccc32)cc1
InChIKey: JQQSTMSVTDOSCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 2.45, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): N#Cc1ccc(NC(=O)c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)cc1
InChIKey: INLCGMDMTPYGSQ-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 429.45, ALogP 6.17, HBA 5, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): COc1ccc(-n2cc(CNCC3CCOCC3)c(-c3cccc(F)c3)n2)cc1
InChIKey: IQWLLHGKLYRABO-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 395.48, ALogP 4.2, HBA 5, HBD 1, PSA 48.31, QED 0.65
Compound (SMILES): O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: YWFGENJOQUFIFR-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 345.85, ALogP 3.55, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccs1
InChIKey: GBSRNZVSDLIHPD-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.43, ALogP 3.47, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1
InChIKey: BLKHNWFDJWELHP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.54, ALogP -0.34, HBA 9, HBD 0, PSA 127.99, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: YPBCLFSVQPFOKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.56, ALogP 3.21, HBA 5, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(Cl)c(Cl)c1
InChIKey: WURUCDRXVWFZOP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.17, ALogP 3.49, HBA 5, HBD 1, PSA 65.21, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)c1C
InChIKey: ZQXWSSMKSZMSMK-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 451.48, ALogP 4.63, HBA 5, HBD 1, PSA 93.45, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2CCN2CCOCC2)cc1
InChIKey: LKZFOLUZPGWNEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCCCC1
InChIKey: NSXJBTFGLJLMOV-FYWRMAATSA-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 393.72, ALogP 5.6, HBA 4, HBD 0, PSA 46.38, QED 0.28
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)NN=C1CCCC1
InChIKey: YKNXHXYSSWHJIH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.41, ALogP 3.69, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C)cc1
InChIKey: QSSJZLPUHJDYKF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 150.18, ALogP 1.78, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COCCN=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: ORWORFVVECZGDL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.52, ALogP 2.86, HBA 5, HBD 1, PSA 40.96, QED 0.38
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1[N+](=O)[O-]
InChIKey: ITHANNWYIKXCTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.49, ALogP 3.71, HBA 6, HBD 3, PSA 122.6, QED 0.35
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: NGRFJSDLZJUVAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.36, ALogP 3.8, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Fc1ccc2c(Cl)c(-c3nnc(-c4cccs4)o3)sc2c1
InChIKey: JYPBOONJVLNNFU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.8, ALogP 5.47, HBA 5, HBD 0, PSA 38.92, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(=O)oc4cc(C)cc(C)c34)cc2)cc1
InChIKey: PBIVYZZRPBHGKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.42, ALogP 5.75, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: LXITWNRLQHXILP-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.53, ALogP 4.58, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CCn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: JAOOOPIXCVVFNS-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.45, ALogP 3.05, HBA 7, HBD 1, PSA 102.53, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1
InChIKey: GGPPBYVKABYENM-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 448.6, ALogP 4.37, HBA 9, HBD 2, PSA 107.2, QED 0.41
Compound (SMILES): NNC(=O)CN1C(c2ccccc2Br)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: PNCQUVKJNSJVQH-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 514.22, ALogP 4.68, HBA 4, HBD 2, PSA 70.72, QED 0.3
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc21
InChIKey: HDYLYUILWYXPET-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)ccc32)cc1
InChIKey: AAJXZKMGUIMSEV-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 362.43, ALogP 4.46, HBA 4, HBD 1, PSA 47.92, QED 0.74
Compound (SMILES): CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIKey: GWXZMNPJTRLTCK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.54, ALogP 5.71, HBA 4, HBD 2, PSA 78.45, QED 0.36
Compound (SMILES): CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
InChIKey: DSFDTVOFPUVPCV-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 339.38, ALogP 3.26, HBA 7, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: OUKQODQAWSQMCO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.52, ALogP 4.22, HBA 7, HBD 1, PSA 95.47, QED 0.39
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIKey: JAHPIBOZBLLANL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 15301.08 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.31, ALogP 2.68, HBA 9, HBD 1, PSA 155.32, QED 0.5
Compound (SMILES): O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccnc1
InChIKey: QFKRVGVXKVSWED-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.38, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): COc1ccccc1N(C(=O)NCc1ccccc1)C1=NCC(C)S1
InChIKey: CGQWUCRQSSSQHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.46, ALogP 3.9, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc(OC)cc3Cl)on2)CC1
InChIKey: NVKFSMSXUXCYBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.85, ALogP 2.83, HBA 7, HBD 0, PSA 94.34, QED 0.7
Compound (SMILES): COc1ccccc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)Nc2ccc(F)cc2)n1
InChIKey: VBYJQCCUBGJUSI-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 494.57, ALogP 5.39, HBA 6, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): CC(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: MIVYAZFQSZOXAK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ncccc2C)cc1
InChIKey: NLAAWZWKLSPGSE-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 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1ncc(-c2ccccc2)cn1
InChIKey: MOPRVNDHJNZESE-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 430.47, ALogP 3.35, HBA 10, HBD 2, PSA 119.74, QED 0.34
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccccc1Br.Cl
InChIKey: VIVVTMUANMJIOO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.21, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cn(C)c(C)n1
InChIKey: HTRKOCNSQSXVPF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.34, ALogP 1.54, HBA 5, HBD 1, PSA 73.22, QED 0.92
Compound (SMILES): O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(O)n1)N1CCOCC1
InChIKey: HFBADOBKBWFRKA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 3.02, HBA 7, HBD 2, PSA 95.78, QED 0.45
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O
InChIKey: IRHKVEQLGNPGCY-BENRWUELSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cc4cc(OC)ccc4nc3o2)cc1
InChIKey: KMPGBFQFGYEJBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.39, ALogP 3.93, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(Cl)c1
InChIKey: MHUYQBVROZFLMS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.91, ALogP 5.32, HBA 4, HBD 0, PSA 51.54, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccco2)cc1
InChIKey: RUBXEDMQSGMJGH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.29, ALogP 5.18, HBA 3, HBD 1, PSA 62.55, QED 0.6
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc2c(c1)OCO2
InChIKey: UONXIHLHUPKIBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.46, ALogP 2.52, HBA 9, HBD 2, PSA 115.58, QED 0.56
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1
InChIKey: BLHMZWORSSVRLT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)NS(=O)(=O)c1ccccc1
InChIKey: JPHHAHODLFPCDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.34, ALogP 2.07, HBA 4, HBD 3, PSA 103.95, QED 0.69
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)cc1
InChIKey: XGRVTGGGERDOOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.61, ALogP 4.86, HBA 9, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1
InChIKey: ARLNYGOQDMCXLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 32060 nM (pChEMBL 4.489999771118164)
Descriptors: MW 310.31, ALogP 2.79, HBA 4, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): COc1ccc(OCCCn2c(C)nc3cc(C)c(C)cc32)cc1
InChIKey: RRNVXCGTHCPFKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): O=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1cccc(F)c1
InChIKey: KXGCYMOTZLQVFZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.42, ALogP 3.38, HBA 8, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): O=C(NC(=S)NCCCN1CCOCC1)c1cccc2ccccc12
InChIKey: ZQCQVRXNOKFAEA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.48, ALogP 2.17, HBA 4, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): Cc1sc2ncnc(N(C)CCc3ccccn3)c2c1C.O=C(O)C(=O)O
InChIKey: WLVBQLYRKNUSSM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.42, ALogP 3.38, HBA 5, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIKey: YPFHVROWUNJQBB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP 3.29, HBA 6, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1
InChIKey: PGRQVVAABHWQCS-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 348.4, ALogP 3.88, HBA 4, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: HUUJWLBYCJDAPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.34, ALogP 4.81, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CSc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1
InChIKey: ZALYJELOQYVTCD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.52, ALogP 4.56, HBA 7, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): CN(C)c1oc(COc2ccc(F)cc2)nc1C#N
InChIKey: PWKBFGZJFMJMEI-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 261.26, ALogP 2.33, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): CCCCNC(=O)c1ccccc1C(=O)NCCCC
InChIKey: CALJQXBUHJNONT-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 276.38, ALogP 2.75, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: HSJGHXJDAJQGPF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.4, ALogP 4.71, HBA 7, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): Cc1ccccc1-n1nnnc1Sc1nnnn1-c1ccccc1
InChIKey: NSQKAUNDMZCXQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 2.1, HBA 9, HBD 0, PSA 87.2, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ncc([N+](=O)[O-])n2C)c(OC)c1
InChIKey: OCRAOIFRWAJVHZ-UXBLZVDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.33, ALogP 1.89, HBA 8, HBD 1, PSA 132.31, QED 0.36
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1
InChIKey: DUFUTSZNVXARRN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.47, ALogP 3.29, HBA 4, HBD 2, PSA 66.89, QED 0.82
Compound (SMILES): O.O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl.[Na+]
InChIKey: XHSOLXWCGCVQHE-UHFFFAOYSA-M
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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 268.1, ALogP 3.29, HBA 3, HBD 1, PSA 49.66, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(CC(=O)Nc3cc(C)ccc3C)C(=O)CC2)cc1
InChIKey: SFXKHABWKHHZGP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.43, ALogP 3.28, HBA 4, HBD 1, PSA 71, QED 0.88
Compound (SMILES): CC1CCC(N=C(S)NCCN(C)C)CC1
InChIKey: FKRKIBYHJIVKLS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.42, ALogP 2, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: KXYRNBBCIXXQTI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 553.61, ALogP 3.78, HBA 6, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: FCGFWOWJYRUWDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.35, ALogP 5.48, HBA 4, HBD 1, PSA 54.18, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)F)c3)cc2)nc(C)n1
InChIKey: KIXHYVHLDSOSNT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.45, ALogP 3.75, HBA 6, HBD 2, PSA 110.28, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1
InChIKey: UZEOPOSCNGDFEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br
InChIKey: APMZAKSQAWPHHT-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 368.28, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)Nc1ccc(F)cc1F
InChIKey: ICCGULWRUAXLTP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.33, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): COC(=O)c1sc(SC)c(-c2ccon2)c1C
InChIKey: UVPMUSJHFUISPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 269.35, ALogP 3.22, HBA 6, HBD 0, PSA 52.33, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(OC(C)=O)c([N+](=O)[O-])c1
InChIKey: DBGCMZKUJJBDQZ-CSKARUKUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.38, ALogP 4.26, HBA 7, HBD 0, PSA 100.79, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: BWFBJIFANQKABN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.9, HBA 5, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Clc1nc(Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: JRCLHUICOHCXJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.86, HBA 5, HBD 1, PSA 50.28, QED 0.73
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)C3CCCO3)nc2N1
InChIKey: SDHIDDVRRLINDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.33, HBA 6, HBD 2, PSA 98.14, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cnc2S)cc1
InChIKey: ZFAPMVQZBBZJHD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIKey: XLJHVGDWIFKZAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.83, ALogP 3.99, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): O=C1CC(Nc2ccccc2)=NN1c1ccccc1
InChIKey: BYHCBLSQLHOONI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.29, ALogP 2.85, HBA 3, HBD 1, PSA 44.7, QED 0.89
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3cccc(C)c3)cc2)c1
InChIKey: KRBZBJGUWJFIBF-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 508.65, ALogP 6.02, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1Cl
InChIKey: VAKQHXOOXFNKTN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.9, ALogP 6.5, HBA 2, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)c2ccc[n+](C)c2)c1.[I-]
InChIKey: JCAQLPWHZMHCHU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.29, ALogP 1.77, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: NAKFUVVLFZOEEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 3.2, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: GMMFOQXEOLMSJA-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 597.03, ALogP 4.16, HBA 8, HBD 2, PSA 120.66, QED 0.28