lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NCc2ccccc2)cc1OCC(N)=O
InChIKey: RUMKPARUYCJKNT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.84, ALogP 1.99, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: KIXCZNPUBTWQGR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.56, ALogP 4.83, HBA 5, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1
InChIKey: ZSXLRXQCIPPUBL-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 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CCc1ccc(Sc2cc(C(=O)NCCCN3CCCC(C)C3)c3ccccc3n2)cc1
InChIKey: RLOSYNULPLNJGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.65, ALogP 5.8, HBA 4, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): COc1ccc(CNCc2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: UAVXTKACJZPNRN-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35561
Assay: PUBCHEM_BIOASSAY: Manual electrophysiological patch clamp assay for SAR compounds that inhibit/block inward-rectifying potassium ion channel Kir2.1. (Class of assay: confirmatory) [Related pubchem assays: 1843 (Summary assay for Kir2.1 inhibitor assays.), 1672 (Primary HTS of 305616 compounds where 2592 were identified as active.)]
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 241.33, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCc3ccc(F)cc3)c2c1C
InChIKey: CVYGQNWLHXBWTO-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 359.43, ALogP 4.24, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIKey: QDQDBZFMYFTMBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.97, ALogP 4.12, HBA 7, HBD 1, PSA 97.29, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: FLTGDRUBDRAZTK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.52, ALogP 2.53, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: WKLQFYAOQZOWCJ-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 394.39, ALogP 2.93, HBA 8, HBD 1, PSA 149.1, QED 0.51
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1
InChIKey: QGPVBOLNRLRVIC-XTQSDGFTSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 413.5, ALogP 3.68, HBA 6, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
InChIKey: QLONHPGZNDYKPF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 1.3, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1
InChIKey: WOJRATVIFYWXPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.57, ALogP 3.57, HBA 8, HBD 0, PSA 87.92, QED 0.48
Compound (SMILES): Cc1nc(SCc2cccc(F)c2)c2oc3ccccc3c2n1
InChIKey: DRPPUUNVHGUSGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: VIDCAHIAPDIEDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.35, ALogP 2.27, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1c(NC(=O)CCC2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: ZVTMGIMYKVMXFJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.46, ALogP 3.78, HBA 4, HBD 1, PSA 56.03, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccccc1
InChIKey: DCQKQOFUKDTTHI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.42, ALogP 3.33, HBA 6, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DIYSKIPEFFLLIW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.78, ALogP 2.63, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2cc(C)cc(C)c2)CC1
InChIKey: BSUNRQPXTYUPSU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.53, ALogP 3.08, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)C1CC(=O)N1CCCO1
InChIKey: QINKTHYQBYLDPZ-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 395.46, ALogP 2.33, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): CC(NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccccc1
InChIKey: DZCXSYPZSBJMJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.93, ALogP 3.53, HBA 5, HBD 1, PSA 109.62, QED 0.53
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2c(O)cc(O)cc2C(=O)O1
InChIKey: IDRIRNCRDAJRDI-KFRNIWOLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XSXJBYCQORKWND-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.46, ALogP 2.05, HBA 5, HBD 2, PSA 106.34, QED 0.57
Compound (SMILES): Clc1ccc(OCc2nnc3n2CCCCC3)c(Cl)c1
InChIKey: JVNYZOJQUUWJHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.2, ALogP 3.89, HBA 4, HBD 0, PSA 39.94, QED 0.86
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccc2ncccc2c1
InChIKey: JBDAAROPVYESPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 2.87, HBA 3, HBD 3, PSA 66.05, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cs1
InChIKey: QOKVQYLBLQYWPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.54, ALogP 4.7, HBA 9, HBD 1, PSA 99.37, QED 0.39
Compound (SMILES): O=C1C2CCCN2C(c2cccs2)N1c1ccccn1
InChIKey: KBAFYBYYCFHCON-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 285.37, ALogP 2.65, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1
InChIKey: SNNUXGTWKBJVKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.37, ALogP 2.94, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1OC
InChIKey: FHULQGALWWUKJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 528.57, ALogP 1.88, HBA 9, HBD 1, PSA 118.89, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccco4)c3c2N)cc1
InChIKey: FWFZMOPSWHWRNW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.65, ALogP 7.13, HBA 6, HBD 3, PSA 110.25, QED 0.22
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: XENLBTASNXDTDF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.84, ALogP 3.87, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(CC)cc1
InChIKey: HNZQDLCCJXQRJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 5.03, HBA 5, HBD 0, PSA 84.66, QED 0.49
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIKey: OWOXHTHGJULLTA-UZYVYHOESA-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 490.56, ALogP 1.72, HBA 8, HBD 1, PSA 103.17, QED 0.27
Compound (SMILES): COc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AUXMPHHXGBWWAS-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 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: VMZPAAZGBQENBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP -0.19, HBA 7, HBD 1, PSA 107.4, QED 0.81
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1Cl
InChIKey: XLSVFLKQQGRDFB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.99, ALogP 3.74, HBA 6, HBD 1, PSA 89.87, QED 0.7
Compound (SMILES): Nc1nc(Cl)cc(NCCO)n1
InChIKey: HCFWGTJOPSZOLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 188.62, ALogP 0.12, HBA 5, HBD 3, PSA 84.06, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCCc2ccc(C)cc2)c(=O)c2ccccc21
InChIKey: OCEDNCNUSRDRTK-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 542.64, ALogP 3.65, HBA 7, HBD 2, PSA 111.43, QED 0.28
Compound (SMILES): CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: GXWSOHXMBGNQQB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.39, ALogP 1.32, HBA 6, HBD 1, PSA 75.92, QED 0.77
Compound (SMILES): CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21
InChIKey: DPUQGOUSSNHWPQ-ZVBGSRNCSA-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 463.52, ALogP 4.63, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): Clc1ccc(Nc2nc[nH]n2)c(Cl)c1
InChIKey: MMBZIKRWEQGQBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.07, ALogP 2.86, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: VFOSRFDVESBRRM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.67, ALogP 5.4, HBA 3, HBD 0, PSA 45.79, QED 0.6
Compound (SMILES): CCC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SIMJYJFBVOCOOU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.23, ALogP 3.79, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccccc1Br
InChIKey: PXNPOIHZNFWOKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.19, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: UWHPFLBZUAKXBR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.37, ALogP 2.51, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1
InChIKey: PWFAHJNZVNEWQK-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 263.26, ALogP 2.17, HBA 5, HBD 1, PSA 78.91, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1
InChIKey: YJILZUDFTTVEEA-ISKFKSNPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 4.35, HBA 5, HBD 0, PSA 62.21, QED 0.62
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C
InChIKey: BTYXTOCBXUHDFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.45, ALogP 4.13, HBA 3, HBD 1, PSA 66.31, QED 0.74
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIKey: KCNIMNJJJJFKFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.5, ALogP 2.61, HBA 5, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): CCN(CCNC(=O)c1ccc2nc(-c3ccccc3NC(C)=O)c(O)nc2c1)c1ccccc1
InChIKey: MXVXYCJSUFLRTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.55, ALogP 4.22, HBA 6, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): CCc1nc(OCC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2
InChIKey: IENMGYRZNPOPQZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.63, HBA 5, HBD 0, PSA 72.21, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: MLBGWRPXELESLA-JWGURIENSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 473.49, ALogP 3.49, HBA 5, HBD 3, PSA 138.64, QED 0.25
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIKey: UNIQCCFOFSFICS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(F)cc2)cc1
InChIKey: AAESNOJLZWXNKU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.45, ALogP 3.21, HBA 5, HBD 1, PSA 68.92, QED 0.54
Compound (SMILES): Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1
InChIKey: IBCRIDOPYUHQKM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1)N(Cc1ccccc1)C2=O
InChIKey: DLLSCTDMHJGMPP-KYPHJKQUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.49, ALogP 5.9, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: GPGCEHQCOMUZII-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 447.5, ALogP 2.2, HBA 6, HBD 2, PSA 105.44, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)=O)CC2)cc1
InChIKey: OPNLXVUYBTXTLR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.48, ALogP 0.34, HBA 9, HBD 1, PSA 105.46, QED 0.61
Compound (SMILES): COc1ccc(Cc2noc(CN(C)Cc3cccc(-n4cccn4)c3)n2)cc1OC
InChIKey: GYZIZRVEMCRRLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.49, ALogP 3.5, HBA 8, HBD 0, PSA 78.44, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIKey: GCWLCINIEOOJGU-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 283.35, ALogP 1.62, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)N1CCOCC1
InChIKey: TXLJMGXLHIJJOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.29, ALogP 0.26, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1
InChIKey: UKLIYYDIMLDEAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 3.54, HBA 7, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)n1CC(=O)N1CCCCC1)N1CCCCC1
InChIKey: BUFGECGBUZXVLT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.95, ALogP 1.48, HBA 7, HBD 0, PSA 89.55, QED 0.67
Compound (SMILES): CC(NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccccc1
InChIKey: MSLDFVKCEZFQPH-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 410.47, ALogP 3.57, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): Cc1c(OCC(N)=O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: QBNICJNUNTZNOW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.32, ALogP 2.63, HBA 4, HBD 1, PSA 82.53, QED 0.75
Compound (SMILES): O=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1
InChIKey: UZXGZQKPBOBQLK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.21, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XMTGLCZMWMPEAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.37, ALogP 1.46, HBA 7, HBD 1, PSA 131.99, QED 0.61
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1
InChIKey: HTLVKDFDFHWTGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.47, ALogP 4.18, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1.[I-]
InChIKey: AKPHAULPTVXPIT-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.42, ALogP 3.86, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2=C(C)C(=O)OC23CCCCC3)c1
InChIKey: SGEPAPYUUMRQIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.41, ALogP 3.38, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(C1CCCCC1)CC2.O=C(O)C(=O)O
InChIKey: MCSSUBTVJCNDPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.27, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1
InChIKey: LIAFLKQFVXORIX-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 312.39, ALogP 3.68, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(C)c1
InChIKey: KCZXTMJIHGPBHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP 3.83, HBA 5, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(N(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YNISGCKGVHTZLL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.54, ALogP 3.47, HBA 6, HBD 0, PSA 92.95, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)CC1
InChIKey: PREVHRFQQAROOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.6, ALogP 5.73, HBA 6, HBD 0, PSA 46.42, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1
InChIKey: FODUYSUPUAAXRU-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 285.73, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)oc2c1C
InChIKey: NZUJFIZADPMCMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.48, ALogP 3.25, HBA 7, HBD 2, PSA 131.26, QED 0.48
Compound (SMILES): O=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZWDGTGAVEUXZDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.39, ALogP 3.15, HBA 4, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2N)cc1
InChIKey: BLZJBFVSORKWST-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.74
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2Cl)n1O
InChIKey: DGQIVAAUAZNPHM-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 272.69, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21.[I-]
InChIKey: ODIHIORIHARCMW-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.31, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCc2ccco2)cc1
InChIKey: OKDYHXLNLTUQNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.35, ALogP 3.9, HBA 2, HBD 2, PSA 54.27, QED 0.89
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1ccc(CC)cc1
InChIKey: XBQBYYGWGVDZON-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.4, ALogP 2.93, HBA 6, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(O)c1
InChIKey: OGPJGWXBHJTNHD-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 376.32, ALogP 2.11, HBA 8, HBD 2, PSA 137.23, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1
InChIKey: QEOOKQLPNSLSAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.07, ALogP 5.88, HBA 5, HBD 2, PSA 60.5, QED 0.29
Compound (SMILES): Cc1cc(C[n+]2cc(Br)ccc2N)c2ncccc2c1.[Br-]
InChIKey: QNIHPMONZXTRFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 26231 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.22, ALogP 3.22, HBA 2, HBD 1, PSA 42.79, QED 0.73
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: YIVGERIQYHXAKB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.29, ALogP 2.42, HBA 4, HBD 1, PSA 75.44, QED 0.87