lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3cccs3)no2)cc1OC
InChIKey: XVWAEIOETCCGNF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.41, ALogP 2.79, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FCZJTITVLKRTIM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.47, ALogP 2.17, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCCC1
InChIKey: YHHDTMHQUREQEC-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 464.52, ALogP 4.05, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Cc1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: MDRBVJNJACQEGE-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 454.48, ALogP 4.18, HBA 7, HBD 2, PSA 97.6, QED 0.42
Compound (SMILES): Oc1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIKey: SCMSXDFSYNFQGD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.43, ALogP 5.24, HBA 4, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: ASCGYPPXVZBQFL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.31, ALogP 4.17, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: AKVWHHAWBKIEDY-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 397.41, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: VJCIHUMYLKEBRL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.39, ALogP 1.6, HBA 8, HBD 0, PSA 83.94, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC)cc2)cc1
InChIKey: HKZJWOIZDJENQF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.44, ALogP 3.22, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C(CSCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: DHRQVZNTRCSZKJ-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 320.35, ALogP 3.61, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCCCN(C)CCNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C
InChIKey: MFJDXOFDDJFOMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.01, ALogP 4, HBA 7, HBD 1, PSA 81.39, QED 0.38
Compound (SMILES): O=C(O)c1ncn(Cc2ccccc2)c1C(=O)O
InChIKey: MMNLMFUDZWLQBY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.22, ALogP 1.33, HBA 4, HBD 2, PSA 92.42, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: BJOTXKWWFYCUHA-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 283.29, ALogP 1.96, HBA 7, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1
InChIKey: BMHZLQZMYNWXKW-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 404.44, ALogP 2.61, HBA 6, HBD 2, PSA 110.78, QED 0.57
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cc3ccccc3o2)CC1
InChIKey: YUERWHWUTTZWHW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.44, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1
InChIKey: ZVEPJOALYHPUHH-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 409.9, ALogP 5.58, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: NKTLLAFDKOAHDB-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 400.52, ALogP 5.47, HBA 3, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: UDKLBQULCJTEOC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.35, ALogP 3.47, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: QRPVSHHAGCFYIY-OCXYILCQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 671.85, ALogP 0.61, HBA 15, HBD 2, PSA 171.14, QED 0.14
Compound (SMILES): CC1(C)C(O)CC(O)[C@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC321
InChIKey: BBSPXZBAZKHYLF-WXXBRDBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.55, ALogP 3.18, HBA 7, HBD 2, PSA 109.5, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PXGYCKOGZVXTPP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.49, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc2c(c1)OCO2
InChIKey: KBOWGVQDDBXFRN-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 374.78, ALogP 2.77, HBA 7, HBD 1, PSA 82.81, QED 0.69
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1=CSC2=NCCN12
InChIKey: TXRHDKCVBACQFW-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 297.18, ALogP 2.87, HBA 4, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): COC(=O)Cc1c(C)nc2ncnn2c1O
InChIKey: WSMHWMBKCMNUGX-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.2, ALogP -0.15, HBA 7, HBD 1, PSA 89.61, QED 0.71
Compound (SMILES): Cc1cccc(OC(C)C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1C
InChIKey: YHOKTHQFFQNLSA-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 378.47, ALogP 4.62, HBA 4, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(C3CCN(Cc4ccccc4)C3)c2n1
InChIKey: BIQOHJWJOMHFPO-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 474.61, ALogP 5.86, HBA 6, HBD 1, PSA 58.87, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: WTJBBABIOBVHAL-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 499.59, ALogP 5.55, HBA 7, HBD 2, PSA 104.36, QED 0.39
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\Cc3ccccc3)OC(=O)N2C1=O
InChIKey: VFVMSRVXWAYLPJ-IUSMVQDWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 573.65, ALogP 5.48, HBA 6, HBD 0, PSA 96.35, QED 0.36
Compound (SMILES): N#Cc1cnn(-c2nc(O)c3c4c(sc3n2)CCCC4)c1N
InChIKey: SYNWDEPYOUYQGV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.36, ALogP 1.92, HBA 8, HBD 2, PSA 113.64, QED 0.71
Compound (SMILES): CCCCOCCCNC(=O)c1cccc(OC)c1
InChIKey: DNUANOHDQQNOSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.35, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C
InChIKey: CEXXBODPZONRKG-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 394.45, ALogP 3.98, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): NNC(=O)COc1cccc2cccnc12
InChIKey: WTYFZDSMBKKPHM-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 217.23, ALogP 0.6, HBA 4, HBD 2, PSA 77.24, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCCC2=CCCCC2)cc1
InChIKey: QIXKSRMRGXDDEH-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 273.38, ALogP 3.24, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2
InChIKey: UNTIDFUYZYGXBI-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 327.86, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: AKCRCENMTMMBOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.99, ALogP 5.92, HBA 8, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(Cc2ccccc2)c2ccccc12
InChIKey: NXCJTIXIOJMSQY-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 403.39, ALogP 2.9, HBA 8, HBD 0, PSA 104.29, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: RTEWWCFLEMCOCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.34, ALogP 0.4, HBA 7, HBD 2, PSA 134.93, QED 0.62
Compound (SMILES): COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YGKQNEHQVHKXLF-JLHYYAGUSA-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 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1
InChIKey: DJDVPDRDTFFCDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC(C)C5)c2cc1C
InChIKey: UCZRDCLZOKSCSG-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 348.48, ALogP 4.77, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
InChIKey: YKCMPIKMFACLOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.91, HBA 8, HBD 0, PSA 91.58, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)c(F)c3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: ISXKDHDOVVGSLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.49, ALogP 4.32, HBA 7, HBD 1, PSA 95.86, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1
InChIKey: WTROAVBPRMRWBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.59, ALogP 3.93, HBA 8, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIKey: FBYQWTUWWOQMNT-PKNBQFBNSA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.99, ALogP 3.52, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: IILLRBCLHJABSA-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 395.53, ALogP 4.75, HBA 4, HBD 1, PSA 40.88, QED 0.58
Compound (SMILES): O=C(NCCc1cscn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: LOBRDKQXGOOQDJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.9, ALogP 2.89, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccccc1
InChIKey: SOUKKKCMEOLENT-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 243.34, ALogP 2.57, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C)c2C)C2(CCCCC2)OC1=O
InChIKey: LXVZHLDKXIZCFR-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 313.4, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: VEDJTLWEPXNLFM-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 519.24, ALogP 4.79, HBA 6, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1
InChIKey: OWRVJDUYJACHDT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.29, ALogP -0.62, HBA 9, HBD 2, PSA 128.93, QED 0.56
Compound (SMILES): Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IPXAMLQDKOPQJT-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 465.6, ALogP 1.61, HBA 8, HBD 0, PSA 97.63, QED 0.6
Compound (SMILES): CCc1cccc(CC)c1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: MGCQYWNPOGORCE-PTGBLXJZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.48, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1
InChIKey: XDSCYCIUBNXBHV-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 429.4, ALogP 4.72, HBA 6, HBD 2, PSA 91.97, QED 0.57
Compound (SMILES): COc1cccc(C(NC(C)=O)c2ccc3cccnc3c2O)c1
InChIKey: XNISVWUYQDHGJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.36, ALogP 3.17, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1
InChIKey: NFLMQPMEXDTBOA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.44, ALogP 4.14, HBA 5, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIKey: ODYRURNGIVYLQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.42, ALogP 3.05, HBA 5, HBD 0, PSA 65.07, QED 0.73
Compound (SMILES): CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1
InChIKey: RQNZTTLPJUUBDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.55, ALogP 4.27, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIKey: IQEYRZRUHRUFEW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.42, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1
InChIKey: DGANBUKSSCOBGI-HMAPJEAMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.5, ALogP 3.88, HBA 5, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: UJGURXYEIYHFIT-FXOSCKNMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 780.91, ALogP 7.14, HBA 11, HBD 1, PSA 132.37, QED 0.04
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3ccco3)ccc12
InChIKey: JOSKENMQKDTLKM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.38, ALogP 4.53, HBA 5, HBD 2, PSA 81.15, QED 0.57
Compound (SMILES): CCc1cc[n+](-c2[n-]c(=O)sc2C=O)cc1
InChIKey: RKZHGRODZLGXJQ-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 234.28, ALogP 0.72, HBA 3, HBD 0, PSA 52.12, QED 0.58
Compound (SMILES): CC(C)OCCCN=C(S)NNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JQQDWCHKKRCDTL-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 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.3, ALogP 3.33, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: KBSAUETWMISGCC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.28, ALogP 2.49, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1
InChIKey: ROKQKIDRUDIHEA-ZROIWOOFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.42, ALogP 3.8, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(=NNc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1
InChIKey: WOZNDRYNJWTXRL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 325.8, ALogP 4.82, HBA 4, HBD 2, PSA 57.51, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(Cl)cc2)n1
InChIKey: AXHQBIDRWJWHDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.88, ALogP 4.89, HBA 5, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1
InChIKey: NTALSIXYBKTDRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.51, HBA 5, HBD 0, PSA 52.82, QED 0.72
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIKey: RABXTWXYUCXXKL-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 412.44, ALogP 1.89, HBA 7, HBD 1, PSA 86.33, QED 0.66
Compound (SMILES): O=C(COc1ccc(F)cc1)NCC(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: LREOAFFZVDTWAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.89, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)C(F)(F)F)cc1
InChIKey: PPLDHCFIGYKLPS-BQYQJAHWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.24, ALogP 2.81, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(CCOc5cccc6ccccc56)CC4)ncnc32)cc1
InChIKey: POBTVIGOTVJVKE-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 450.55, ALogP 4.17, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1
InChIKey: VZCTWZVMWMLBBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.35, ALogP 2.66, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): c1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIKey: JBSAJONOVKCGOQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.39, ALogP 4.19, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=NO)c1cc(OC)ccc1-2
InChIKey: JXJWUGYSTWEARC-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 255.27, ALogP 2.91, HBA 4, HBD 1, PSA 51.05, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCc1ccccc1
InChIKey: OFJIRGSYJFNHRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.38, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIKey: ISSGMQICSHXIPE-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 415.58, ALogP 3.33, HBA 5, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1
InChIKey: RPUZVOGBSPSARV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.61, ALogP 3.47, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2C(=O)OC)no1
InChIKey: UJEVLSAGHRKPSP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.3, ALogP 2.67, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): COc1ccc(-c2cc3ccccc3n2CC(O)Cn2nc(C)cc2C)cc1
InChIKey: RFTKCCULWRMXMX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.47, ALogP 4.19, HBA 5, HBD 1, PSA 52.21, QED 0.55
Compound (SMILES): CCC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Br)cc21
InChIKey: DHKRVBVPUMEIPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.38, ALogP 6.12, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CC(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIKey: FXZFHMBEFHNEHW-HEVIKAOCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 838.02, ALogP 6.23, HBA 15, HBD 1, PSA 202.2, QED 0.11
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1
InChIKey: LHAKKUYATKQKCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.81, ALogP 4.27, HBA 6, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)cc1OC
InChIKey: UDXDTZBYVLPNGH-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 424.46, ALogP 2.39, HBA 8, HBD 3, PSA 133.39, QED 0.53
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCC3)c(=O)c2c1
InChIKey: VVYJWOQRRJVXMV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.48, ALogP 2.87, HBA 4, HBD 2, PSA 99.34, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: YNSYZWBKMKMQRI-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.7, ALogP 2.92, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(CN1CCCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: XWDHDYOHHPDPOC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.52, ALogP 4.14, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1O
InChIKey: VACYNUSNVMZXRT-FNORWQNLSA-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 343.34, ALogP 3.52, HBA 6, HBD 1, PSA 98.9, QED 0.37
Compound (SMILES): Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: KHSKNUHXDDCAFX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: MNXYJBFGWHOQHI-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 291.2, ALogP 3.01, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c(-c2cc(O)[nH]n2)c(O)c2ccccc2n1Cc1ccccc1
InChIKey: ZSCYWSLKDAZCJC-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 333.35, ALogP 2.85, HBA 5, HBD 3, PSA 91.14, QED 0.54