lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)c1ccc(/C=N/Nc2c(F)c(F)nc(F)c2F)cc1
InChIKey: GXLCQMTZMFBJMK-DNTJNYDQSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.3, ALogP 2.51, HBA 5, HBD 2, PSA 60.75, QED 0.37
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GGMMNBODULCFQO-NVMNQCDNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 486.53, ALogP 3.44, HBA 8, HBD 3, PSA 125.4, QED 0.4
Compound (SMILES): c1ccc(Nc2nc(NCc3ccco3)nc3nccnc23)cc1
InChIKey: OHQIGPIKLTUXKG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.34, ALogP 3.37, HBA 7, HBD 2, PSA 88.76, QED 0.58
Compound (SMILES): Cc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)n[nH]1
InChIKey: FNTZRKXPQCHMFJ-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 428.97, ALogP 4.06, HBA 5, HBD 1, PSA 69.53, QED 0.66
Compound (SMILES): Nc1nnc(C2CCCC2)s1
InChIKey: MGSBORAJOCQFOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 169.25, ALogP 1.78, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1Cl
InChIKey: DEOUNJMKVLLYKE-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.87, ALogP 3.68, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COC(=O)Oc1c(Br)c(=O)oc2ccccc12
InChIKey: MNIXGMBBZGJXPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.08, ALogP 2.7, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: XWBVFXGBSGWWOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.24, ALogP 1.91, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: JJPGVHGEWTZZNW-CGKOTPGWSA-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 867.03, ALogP -2.74, HBA 20, HBD 5, PSA 297.56, QED 0.02
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: KAJHVXYADYOEOO-NHCUHLMSSA-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 328.42, ALogP 4.06, HBA 3, HBD 1, PSA 35.83, QED 0.78
Compound (SMILES): N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2
InChIKey: SHWWLGCEVAESST-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 307.4, ALogP 3.29, HBA 4, HBD 2, PSA 68.94, QED 0.83
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C(=O)O[C@@H](CO)c1ccccc1)C2
InChIKey: JQWQIOQHLSYJGI-VZLAHBCRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.46, ALogP 3.06, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: LZOSYCMHQXPBFU-OAHLLOKOSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.46, ALogP 3.22, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): CC(=O)Nc1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIKey: DBQVYOHNXFBIIH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 345.81, ALogP 4.73, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): CCCCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIKey: RJJKLKACKMUEJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 3.46, HBA 4, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1C
InChIKey: MJBGIYQZZDQHRI-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 3509 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.37, ALogP 4.8, HBA 2, HBD 4, PSA 48.12, QED 0.43
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1
InChIKey: PXMCLQNRPDARBK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64599 nM (pChEMBL 4.190000057220459)
Descriptors: MW 362.43, ALogP 5.41, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: NUCXVJZXJIIXHI-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 469.54, ALogP 5.33, HBA 5, HBD 2, PSA 87.68, QED 0.36
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2CCc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: FCMXLTXEOHXJLB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.62, ALogP 6.04, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIKey: WEIMUQZUAGTJPN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.46, ALogP 2.25, HBA 6, HBD 0, PSA 110.06, QED 0.41
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1
InChIKey: NKBSAVIPKRSEKM-KORDQABASA-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 424.46, ALogP 3.99, HBA 5, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=NCCc2ccccc2)c1
InChIKey: BKTLPRDPOOMNNI-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 301.37, ALogP 3.54, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)NC1CC
InChIKey: GNVWAGHLTUOBJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.36, ALogP 1.16, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): O=C(c1ccc(F)cc1)n1c2ccccc2c2ccccc21
InChIKey: SNOQWPDDMJUOIS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6274 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.31, ALogP 4.62, HBA 2, HBD 0, PSA 22, QED 0.5
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C
InChIKey: WDONIORMRMFDPK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 31495.4 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 4.24, HBA 2, HBD 0, PSA 4.93, QED 0.49
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cn1
InChIKey: DZKDBABQUWHXSI-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 = 1267.4 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.12, ALogP 5.62, HBA 4, HBD 3, PSA 68.87, QED 0.17
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccccc1Cl
InChIKey: UPIBBDXOQZFFCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 378.82, ALogP 4.49, HBA 6, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1
InChIKey: IYMDSLHIXBZRAR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.55, ALogP 4.32, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(F)cc1F
InChIKey: UPRKSQMLVZQDAO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.3, ALogP 3.06, HBA 5, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)C4CCCCC4)C3)n2)o1
InChIKey: KTVWIEQRGXHTMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 3.92, HBA 5, HBD 0, PSA 72.37, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc(-c3cccc(C)c3)ns2)CC1
InChIKey: FXOCBFZYIVWADU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.53, ALogP 2.91, HBA 7, HBD 0, PSA 75.63, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCCN3CCCCC3)n2)cc1
InChIKey: WOWVHSWYZSEZGO-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 368.48, ALogP 2.21, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: AVXKKEBNLKLHAO-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 473.55, ALogP 3, HBA 6, HBD 2, PSA 121.88, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: JQTJFTYSSQMFNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.47, ALogP 3.17, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CCOCCCN=C(S)NCCCNc1nc2ccc(C)cc2cc1C#N
InChIKey: RCPOGUBDFKWLME-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 385.54, ALogP 3.52, HBA 5, HBD 3, PSA 82.33, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1)c1ccncc1
InChIKey: OONCUEZHEQBVKD-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.5, ALogP 1.87, HBA 9, HBD 2, PSA 104.52, QED 0.51
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: WRAJGYGRDXSVCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.8, ALogP 5.44, HBA 4, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1
InChIKey: MLRJHCDHWGBGFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.58, ALogP 3.68, HBA 5, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccncc2)nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c12
InChIKey: WISIHNWJSXFHCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.48, ALogP 4.37, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): O=c1cc(N2CCNCC2)nc2sc(-c3cccc(-c4ccnc(F)c4)c3)nn12
InChIKey: ZSJMQIGUMOFUQL-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.46, ALogP 2.43, HBA 8, HBD 1, PSA 75.42, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MSNCRQIKLHIXNP-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.37, ALogP 4.82, HBA 4, HBD 2, PSA 93.5, QED 0.48
Compound (SMILES): CCCSCCCNC(=O)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIKey: IQKVGUDITCIVGX-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.63, ALogP 4.46, HBA 7, HBD 1, PSA 62.53, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)c1
InChIKey: DGYDBRLIGIMELQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.3, ALogP 4.17, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): Cc1ccn(-c2ccc(NC(=O)c3cccs3)cc2)n1
InChIKey: PIEHEWSLPWZSNY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.36, ALogP 3.49, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: ZSESKUWEPKWHPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.39, ALogP 1.34, HBA 7, HBD 0, PSA 123.2, QED 0.55
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2c1
InChIKey: BCLKQHHNVNWSIB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.67, ALogP 4.68, HBA 6, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): COc1ccc(N/C=C(\C(C)=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: PFDCHQMKDPEYAH-FOWTUZBSSA-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 357.41, ALogP 3.76, HBA 6, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: CLUPJWPHLFUZIX-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 437.47, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): Fc1nc(F)c(F)c(N/N=C/c2ccncc2)c1F
InChIKey: WWZZTXZMIZQZEH-YAXRCOADSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.19, ALogP 2.48, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): COCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC
InChIKey: WVAAFJYSNPUHNV-NSHDSACASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.29, ALogP 1.79, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CCOC(=O)C1=CNS(=O)(=O)NC1CCc1ccccc1
InChIKey: LMCURLAXLJSFPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 0.87, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Br)ccc1Br
InChIKey: LQOSQQKRWLQIQB-NTUHNPAUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.13, ALogP 4.25, HBA 4, HBD 1, PSA 95.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: HCICSJPZYYRNMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.85, ALogP 4.04, HBA 5, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): Cl.O=C(CN1CCOCC1)N1CCc2ccccc2C(c2ccccc2)C1
InChIKey: MACGBNSUTZPKBX-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 350.46, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCCO2
InChIKey: SLXSPEZDGJZVJE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 2.74, HBA 5, HBD 1, PSA 80.58, QED 0.94
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3F)c2)cc1
InChIKey: WKUCUGWFVSZSQX-NTUHNPAUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.43, ALogP 5.32, HBA 4, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C(=O)NCc1ccccc1
InChIKey: DFRQCYBOSYQXCX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 31495.4 nM (pChEMBL 4.5)
Descriptors: MW 480.57, ALogP 5.46, HBA 3, HBD 1, PSA 34.03, QED 0.34
Compound (SMILES): CCN1CCN(CC(=O)c2ccc(C)cc2)CC1
InChIKey: VDYQXOWWVGGPEY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 246.35, ALogP 1.82, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1cc(-c2csc(NC3CCCCC3)n2)cc(OC)c1OC
InChIKey: OAFFJWURAXUAAK-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 348.47, ALogP 4.58, HBA 6, HBD 1, PSA 52.61, QED 0.83
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2Cc2ccco2)nn1C
InChIKey: OLLDYWCBGXVHIR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.78, ALogP 2.57, HBA 7, HBD 1, PSA 61.67, QED 0.76
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)C1c1cccs1
InChIKey: FFUZESPAEAVFDC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.59, ALogP 4.16, HBA 7, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)O)c4ccccc4n3)ccc2c1
InChIKey: GOGMULHCVISZHY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.36, ALogP 4.76, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIKey: BCUJRKKGAPYPQU-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 384.39, ALogP 2.39, HBA 5, HBD 3, PSA 130.44, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
InChIKey: HXCILVUBKWANLN-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 385.58, ALogP 5.95, HBA 1, HBD 0, PSA 6.25, QED 0.53
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: XXEXLLBZBLRCIX-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 347.37, ALogP 0.24, HBA 6, HBD 2, PSA 102.42, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-]
InChIKey: QFEJINITMRNDKM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.92, ALogP 4.94, HBA 5, HBD 3, PSA 113.37, QED 0.28
Compound (SMILES): CCOCCN1CCN(c2c(C)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1
InChIKey: TXUHNNGNOBWNHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 3.19, HBA 8, HBD 0, PSA 64.36, QED 0.5
Compound (SMILES): CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12.O
InChIKey: ADUHAEBXPKBNDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.3, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1cccc(F)c1
InChIKey: XYMDQQUNNTVKNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.41, ALogP 3.06, HBA 7, HBD 1, PSA 85.07, QED 0.54
Compound (SMILES): COC(=O)C1CC(=O)c2ccsc2C1
InChIKey: CXQNQXURUHDCEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.25, ALogP 1.67, HBA 4, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIKey: HHIFQSGPXFGFDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.43, ALogP 3, HBA 6, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): Nc1nc(N2CCCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: SWRLSFMRCDKQRT-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 346.44, ALogP 3.91, HBA 6, HBD 1, PSA 71.17, QED 0.77
Compound (SMILES): CCCn1c(SCC(=O)NC)nnc1C(C)C
InChIKey: OTHCLMVBSIEWLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 256.37, ALogP 1.65, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C)s4)nc4ccccc34)CC2)cc1
InChIKey: GIBMIUIHFXJPHL-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 = 3260.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 464.62, ALogP 4.49, HBA 6, HBD 0, PSA 66.4, QED 0.45
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2-n2cccc2)cc1
InChIKey: WXBGYEVTGOHPTB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.48, ALogP 3.16, HBA 6, HBD 0, PSA 76.51, QED 0.5
Compound (SMILES): Br.CC(C)(C)C(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21
InChIKey: OTDJIOVPHYBFQU-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 321.42, ALogP 3.59, HBA 4, HBD 1, PSA 50.78, QED 0.78
Compound (SMILES): Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: RYEOOWOHEQXBFJ-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 307.44, ALogP 3.56, HBA 4, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): S=C(NNC(=S)Nc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: BANLBULLWQVFQC-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 725.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.87, ALogP 3.53, HBA 2, HBD 4, PSA 48.12, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)N(C2CCCC2)C(=O)c2ccccc2S3)cc1
InChIKey: VAUQAHARXLWWAG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 471.58, ALogP 5.95, HBA 4, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3sccc3C)c2C(=O)Nc2ccccc2OCC)C1
InChIKey: WHNZWKXEAPWXSG-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 499.66, ALogP 5.9, HBA 7, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1
InChIKey: JZRBOJXPDWLSLY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 387.38, ALogP 2.41, HBA 5, HBD 1, PSA 71, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)NNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: FFADDDIFFFDUSY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.44, ALogP 2.12, HBA 6, HBD 3, PSA 114.99, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3cc(=O)[nH]n23)cc1C
InChIKey: HZELXWCRGLGIDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.51, ALogP 3.49, HBA 7, HBD 2, PSA 92.15, QED 0.49
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12
InChIKey: ZVRQTZHADMPMNW-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 449.5, ALogP 3.77, HBA 5, HBD 1, PSA 97.05, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CSc2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: CDKFNUWGADXUQA-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 542.61, ALogP 5.37, HBA 8, HBD 1, PSA 107.73, QED 0.28
Compound (SMILES): CCCSCCCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: UCGJLWCUJIAQFW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.51, ALogP 4.03, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: KEBZPVHFRGEXCW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 424.44, ALogP 1.19, HBA 9, HBD 2, PSA 145.81, QED 0.57
Compound (SMILES): COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)sc2c1C(C(=O)OC)CC2
InChIKey: KNIITMQGDCDMOZ-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.48, ALogP 3.29, HBA 8, HBD 1, PSA 114.72, QED 0.42