lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(C(F)(F)F)cc1
InChIKey: AGBITJDGFDEEDD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc(OC)c1OC
InChIKey: YKNJJKREQZTLPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.41, ALogP 0.45, HBA 8, HBD 3, PSA 123.7, QED 0.49
Compound (SMILES): O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1ccc(F)cc1Cl
InChIKey: PLGCZUOZQJLVFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP 4.11, HBA 7, HBD 1, PSA 86.48, QED 0.62
Compound (SMILES): CCCc1nnc(NC(=O)C(=O)NCCN(C)C)s1
InChIKey: MWHUMFSLZZKKOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 0.11, HBA 6, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RXNRGZURASBQFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.56, ALogP 4.69, HBA 6, HBD 0, PSA 92.99, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: HONVAMQBMVCSBT-CMDGGOBGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.27, ALogP 2.97, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(N(CCOC)C(S)=Nc2cccc(SC)c2)CC1
InChIKey: XTUJPNRWQIYSRM-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 411.59, ALogP 3.9, HBA 5, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): COc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1.O=C(O)C(=O)O
InChIKey: RPWDORCFRZBHQT-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 341.39, ALogP 3.86, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc(OC)c1
InChIKey: DEYZRNQITCYHPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.55, ALogP 3.76, HBA 7, HBD 1, PSA 110.97, QED 0.53
Compound (SMILES): CCOC(=O)c1cc[nH]c1CC(=O)NC
InChIKey: FDGYLVGHOGHNAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.23, ALogP 0.48, HBA 3, HBD 2, PSA 71.19, QED 0.71
Compound (SMILES): CCc1cc2ccc(C)cc2nc1S
InChIKey: GHZRCWLZLWOGSD-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 203.31, ALogP 3.39, HBA 2, HBD 1, PSA 12.89, QED 0.7
Compound (SMILES): CCn1c(S)nnc1CCNC(=O)c1ccccc1Cl
InChIKey: CMGJNJASNFIWIF-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 310.81, ALogP 2.21, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12
InChIKey: GEOGCSVWNQFJRI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.35, ALogP 2.2, HBA 5, HBD 0, PSA 54.68, QED 0.79
Compound (SMILES): COc1cccc(-n2c(=S)[nH]c3ccccc3c2=O)c1
InChIKey: MZGPCTQOUIEHPZ-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 284.34, ALogP 3.06, HBA 4, HBD 1, PSA 47.02, QED 0.74
Compound (SMILES): COc1cccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: LROIVJIKLBFUHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.53, ALogP 3.33, HBA 7, HBD 1, PSA 87.9, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2
InChIKey: VCERLNGTLWEWPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.6, ALogP 4.48, HBA 7, HBD 0, PSA 50.72, QED 0.59
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4c5ccccc5CC4C)n(C)c3nc12
InChIKey: HABGHNYOIGKRNC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.43, ALogP 3.09, HBA 5, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: PNYCZIXWKNKHFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.29, ALogP 3.44, HBA 5, HBD 2, PSA 101.7, QED 0.63
Compound (SMILES): CCC(C)(C#CCN1CCCCC1)OCCC#N
InChIKey: NLXXSPMPZIUMIU-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 248.37, ALogP 2.57, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: DZKJQGVLLCPVCL-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 409.51, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O
InChIKey: UUXSZRIXKRIIJJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.36, ALogP 0.92, HBA 8, HBD 0, PSA 78.2, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1=CCCCC1
InChIKey: MCWCQTQSPRJJMM-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.36, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1.O=C(O)C(=O)O
InChIKey: AXRAAPMDIWRGDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 1.19, HBA 6, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1
InChIKey: YZOPPHDBIVYYMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 2.01, HBA 6, HBD 0, PSA 71.7, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: XKFZVJYFMAELNH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.37, ALogP 3.55, HBA 7, HBD 0, PSA 74.45, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC1c1cccs1
InChIKey: KJBFKFRLLIRLTK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1
InChIKey: GCZRDEYWJDHUDU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.4, ALogP 2.67, HBA 6, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccc(F)cc4)c3nc2c1
InChIKey: ZQTBEKXRSLAOOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.33, ALogP 3, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1
InChIKey: UQIANRVYKCWYRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.56, ALogP 1.93, HBA 8, HBD 1, PSA 116.17, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
InChIKey: VIKHZBXGLAOVFS-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 261.24, ALogP 2.16, HBA 5, HBD 1, PSA 98.12, QED 0.52
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: VIQAAUANLKEQLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.5, ALogP 4.58, HBA 5, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): c1ccc(Cn2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: JMAQRWJDTVOWEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.34, ALogP 3.08, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: KLKKFPVJANJVKH-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 466.45, ALogP 4.44, HBA 8, HBD 1, PSA 116.36, QED 0.24
Compound (SMILES): Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C(=O)O)c1C
InChIKey: XAESQUJABIWECC-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 380.23, ALogP 3.86, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): COC(=O)c1cc(C)nc(Sc2ccccc2NC(C)=O)n1
InChIKey: ZSZSZBCALPVXDI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.37, ALogP 2.68, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1sccc1-c1nc2ccccc2s1
InChIKey: RUVRTBVETDHJQY-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 369.45, ALogP 5.81, HBA 4, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1OC
InChIKey: MOTNRSAGXANVSI-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 340.38, ALogP 3.47, HBA 4, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): CC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1
InChIKey: OCFLFQDQCLZABG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.39, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccccc3)cc2c1C
InChIKey: ISVWLWDCCGLSAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.42, ALogP 4.32, HBA 4, HBD 2, PSA 46.5, QED 0.54
Compound (SMILES): COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1
InChIKey: PZSFVUHKNFAVQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.32, ALogP 0.71, HBA 9, HBD 0, PSA 96.2, QED 0.59
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2cccnc2)C1
InChIKey: MLYFECLJKVZVNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 4.07, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): Oc1nc(-c2ccccc2Cl)nc2c1sc(=S)n2-c1ccccc1
InChIKey: OOLVEVCOXUJXKF-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 = 41697.99 nM (pChEMBL 4.380000114440918)
Descriptors: MW 371.87, ALogP 5.24, HBA 6, HBD 1, PSA 50.94, QED 0.49
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: HCUHEIDMWDTNRV-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 459.4, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2
InChIKey: FALZFTDAIQGTOG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.85, ALogP 3.43, HBA 5, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): Cc1ccc(Cl)c2c(N=Nc3ccccc3)c(O)[nH]c12
InChIKey: IBLQIPCGFAQYMJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 5.25, HBA 3, HBD 2, PSA 60.74, QED 0.62
Compound (SMILES): CCCOc1ccccc1/C=C1/C(=O)ON=C1C
InChIKey: SIYMBPAHGILLAM-FMIVXFBMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 245.28, ALogP 2.79, HBA 4, HBD 0, PSA 47.89, QED 0.61
Compound (SMILES): CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccc(OC)cc2)cc1
InChIKey: PJGSTIIZXBZYEU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  30080 nM (pChEMBL 4.521999835968018)
Descriptors: MW 494.58, ALogP 4.31, HBA 10, HBD 2, PSA 116.33, QED 0.29
Compound (SMILES): CCCCN=C(S)Nc1cccc2cnccc12
InChIKey: HICAHGBDBXACIR-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 259.38, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): CCCCCC(=O)NN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccccc1
InChIKey: PYKFNTFUOPPJSJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.58, ALogP 3.64, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: OGUUKABKEJRXBQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.23, ALogP 4.68, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1OC
InChIKey: NKTQKZGLHIJBFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.56, ALogP 3.14, HBA 7, HBD 2, PSA 111.55, QED 0.45
Compound (SMILES): Cc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: BXDJGNOSYSCKOH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.47, ALogP 5.36, HBA 3, HBD 1, PSA 41.1, QED 0.39
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nn(C)cc1Br
InChIKey: LIAUGCYJKMGURJ-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 324.18, ALogP 2.75, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): CCOc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1
InChIKey: GCKQFQAHWKFKJG-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 425.46, ALogP 3.15, HBA 6, HBD 0, PSA 93.89, QED 0.58
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: BLYKWDARADJHMG-AVGNSLFASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 606.33, ALogP -2.21, HBA 9, HBD 6, PSA 246.08, QED 0.12
Compound (SMILES): CC(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1
InChIKey: FZEUJNCLNLJMBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.46, ALogP 4.5, HBA 5, HBD 1, PSA 76.68, QED 0.81
Compound (SMILES): COCCN=C(S)N(Cc1cccs1)Cc1cc2cccc(C)c2nc1O
InChIKey: LNXARVBHNZSENW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.56, ALogP 4.24, HBA 5, HBD 2, PSA 57.95, QED 0.27
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1
InChIKey: YLSOOXYUYNXLHY-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 403.9, ALogP 5.15, HBA 6, HBD 0, PSA 67.39, QED 0.43
Compound (SMILES): CC(C)Cn1nc(NC(=O)C(C)(C)C)c2cc3ccccc3nc21
InChIKey: QTJZZHZQGSSOKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3N2)cc1
InChIKey: VGJCOVQIBZQJCN-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 404.39, ALogP 4.37, HBA 5, HBD 2, PSA 72.09, QED 0.68
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1
InChIKey: HWXAREXAEAWBRZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.53, ALogP 2.78, HBA 8, HBD 1, PSA 110.72, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c1
InChIKey: YZWBSZSEHJWMLL-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 414.49, ALogP 4.78, HBA 6, HBD 1, PSA 68.52, QED 0.33
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
InChIKey: UVQFONZPVFFFCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.42, ALogP 1.56, HBA 9, HBD 2, PSA 117.18, QED 0.5
Compound (SMILES): Cc1cccc2c1NC1(CCCC1)CC2C.Cl
InChIKey: ZEKDRIRSSFZBGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.34, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: LBTLSQODCZROMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.5, ALogP 3.67, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: UHZDMUCWAYRRHW-RMKNXTFCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64608 nM (pChEMBL 4.190000057220459)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(Cl)cc1OCC(=O)O
InChIKey: WSHVWEFJROOJBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.31, ALogP 5.24, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): CCC(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: SWOCEUKMFUIXDM-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 297.74, ALogP 2.31, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCSCC1
InChIKey: IJGADXUCMADRBV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.35, ALogP 2.72, HBA 5, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1Oc1cccnc1)C1CCCN(C/C=C/c2ccc(F)cc2)C1
InChIKey: JMCDKRUGWXELCN-GQCTYLIASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 431.51, ALogP 5.38, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCCC(=O)N(CCN(C(=O)CCC)c1ccccc1)c1ccccc1
InChIKey: YBTOTANWMQCURV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.48, ALogP 4.65, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2cc[nH]cc-2n1
InChIKey: YOCHNRCPMQTEKR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.43, ALogP 3.51, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: YRQVEUIYULFGLZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.53, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSCC(=O)O
InChIKey: FSSDNBUEVLZJJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.33, ALogP 1.29, HBA 6, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): Nc1ncc(P(=S)(N2CCOCC2)N2CCOCC2)s1
InChIKey: RMAXIRGCYLKBAA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.41, ALogP 0.32, HBA 6, HBD 1, PSA 63.85, QED 0.8
Compound (SMILES): O=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2
InChIKey: XTCBCPULZXYFEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.22, ALogP 3.41, HBA 3, HBD 3, PSA 53.16, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccccc2)c2ccco2)cc1
InChIKey: GTWIITVCPLFVKC-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 428.51, ALogP 3.06, HBA 5, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): Oc1nncc(-c2ccccc2)n1
InChIKey: CURGSMAEMFWRQL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 173.18, ALogP 1.24, HBA 4, HBD 1, PSA 58.9, QED 0.7
Compound (SMILES): COc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1
InChIKey: STVNKUTUBCRYQI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.45, ALogP 1.73, HBA 9, HBD 3, PSA 110.65, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: CJNRJNMFHHUHLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 3.66, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1OC
InChIKey: SFZUHILAZAZHRR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 1.25, HBA 9, HBD 3, PSA 151.18, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCC3
InChIKey: PUFDHBOMIQLSQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.49, ALogP 2.81, HBA 6, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CC12CCC(C(=O)N(CCC#N)CCC#N)(CC1=O)C2(C)C
InChIKey: PGPHVRVGPJEETH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.39, ALogP 2.43, HBA 4, HBD 0, PSA 84.96, QED 0.78
Compound (SMILES): CCOC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: ARZPOSGSZYWULA-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 323.35, ALogP 4.64, HBA 5, HBD 1, PSA 76.18, QED 0.71
Compound (SMILES): CCCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: VDKXNOUYGDWBJN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.5, ALogP 3.21, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(C)c(-c2csc(Nc3ncccn3)n2)c1
InChIKey: DXPVHGPYKCKAJM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1Br
InChIKey: RLGVOICAFZVPRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.25, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccncc2)c1
InChIKey: HWIVMSALCWVYRG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73