lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIKey: HNDWHMKTONQBSA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.04, ALogP 5.27, HBA 3, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1nc2ccccc2s1
InChIKey: PXTAJVIEGSLZIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.23, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc21)c1ccco1
InChIKey: LCJLFCVHUCNYJO-DTQAZKPQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 3.23, HBA 4, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): CCN1CCSc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc21
InChIKey: LZKPGIIAYBSCNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 3.83, HBA 4, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(C)C1CCCCC1
InChIKey: BEJXLDDQXVJBPY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.42, ALogP 2.64, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1
InChIKey: KWALMHOWUZIUQB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.5, ALogP 3.22, HBA 8, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: FOYROMPKTPHPBS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 1, PSA 92.99, QED 0.78
Compound (SMILES): CC1=CC2=NCC(O)CN2C=C1.Cl
InChIKey: WTPQZCOENRCBAB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 164.21, ALogP 0.54, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): N=C(CSc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ARHUQTPRUKXVDG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.3, ALogP 4.04, HBA 4, HBD 2, PSA 70.02, QED 0.47
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: FRDRESZVTLTYPU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.59, ALogP 3.1, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): COc1cc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2cc1OC
InChIKey: WAANUEYASRSDIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.43, ALogP 3.57, HBA 7, HBD 2, PSA 99.61, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(CC(O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: KQXOPNIVJXZMNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.35, ALogP 1.49, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): Cc1ccc(OP(=O)(Nc2ccccn2)Oc2ccc(C)cc2)cc1
InChIKey: YGWSCKOJKGLVRO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.35, ALogP 5.38, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CSc1nc2nc(C(F)(F)F)cc(-c3ccccc3)n2n1
InChIKey: JUIOZGLJKQGEPT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CCCCCC1CCC(C(=O)NN=C(S)NCC)CC1
InChIKey: ZUXMXDANWVWPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 299.48, ALogP 3.3, HBA 2, HBD 3, PSA 53.49, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1cccc([N+](=O)[O-])c1
InChIKey: PRZJAGSJLBKGJG-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 345.74, ALogP 3.49, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC
InChIKey: YLIYCJIJYIIZDN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.5, ALogP 2.07, HBA 6, HBD 0, PSA 59.83, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)C2CC2c2ccc(C)cc2)cc1
InChIKey: LLWBZGOISSXWHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.46, ALogP 3.84, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: RBWDIAQASDAEAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.34, ALogP 3.06, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: VNYHLDLRFVGDTB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.53, ALogP 3.77, HBA 6, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC
InChIKey: BVOGXQWACQAESR-SOFGYWHQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.62
Compound (SMILES): COc1ccc(Cn2c(-c3ccco3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: YHWVMPKNHGMHDI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.43, ALogP 3.57, HBA 7, HBD 0, PSA 79.26, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: GYQNAWQXJLQUAF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.44, ALogP 4.43, HBA 7, HBD 1, PSA 94.05, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC3CCCc4ccccc43)n2N)cc1
InChIKey: FZILIBZOSJRPQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.52, ALogP 3.25, HBA 6, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIKey: LGDNRRBGLSOJJM-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 447.5, ALogP 4.9, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCCCC(=O)O)c12)OC(C)(C)CC3
InChIKey: HZAJZUMCJOZNEL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.51, ALogP 3.6, HBA 6, HBD 2, PSA 115.07, QED 0.42
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)c1
InChIKey: XGSLIIUCZSUJME-MHWRWJLKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 443.51, ALogP 2.06, HBA 7, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CC(C)CN1CCN(C(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)[C@@H](C)C1=O
InChIKey: KIKNOJXQUOTJSE-INIZCTEOSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.52, ALogP 2.79, HBA 5, HBD 1, PSA 95.33, QED 0.63
Compound (SMILES): CCC(COC(=O)Nc1ccc(C)cc1)N1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: VYWITLFLFCGMMF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 418.95, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCC(COC(=O)Nc1ccc(C)cc1)N1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: VYWITLFLFCGMMF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 418.95, ALogP 5.25, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): Clc1cc2c(c(Cn3cnc4ccccc43)c1)OCOC2
InChIKey: WYPDTCGQDBNCKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.75, ALogP 3.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Brc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: HCBDWVSQAUSSQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCCC(=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: GFLXXTYWVPLMBN-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 371.46, ALogP 3.92, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): Cc1ccc2c(CC(=O)OCC(=O)Nc3ccc(Cl)cn3)coc2c1
InChIKey: COHLULXQBOSZOJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.78, ALogP 3.51, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: DDSRWPOHYBYCCA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.51, ALogP 3.18, HBA 5, HBD 0, PSA 84.66, QED 0.59
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccc(Cl)cc3)sc2c1
InChIKey: PIEKUYSLHYMTGK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 428.97, ALogP 5.23, HBA 6, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: FRSALIPXDMWDSD-PTNGSMBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): CCc1ccc2nc(NC(=O)c3ccc4c(O)nc(CN5CCOCC5)nc4c3)sc2c1
InChIKey: OITDDRGMTMXSCY-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.54, ALogP 3.59, HBA 8, HBD 2, PSA 100.47, QED 0.48
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2cccc(OC)c2)CC1
InChIKey: YFQOYOGQJVZRLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.51, ALogP 2.54, HBA 7, HBD 1, PSA 84.65, QED 0.67
Compound (SMILES): c1ccc(Nc2c(-c3c[nH]c4ccccc34)nc3ccccn23)cc1
InChIKey: XAEQAHLGSWROEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.39, ALogP 5.23, HBA 3, HBD 2, PSA 45.12, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIKey: LEVIKZFAOPNUPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.51, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCCC1C(=O)O
InChIKey: DEAVWQSRBJQFEW-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 305.33, ALogP 2.3, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): COc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: AIEXCDYOJXPKDW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 242.23, ALogP 3.06, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): COCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O
InChIKey: XXZBDXWTSMSKRM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.5, ALogP 0.84, HBA 8, HBD 2, PSA 127.29, QED 0.62
Compound (SMILES): O=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRLDBBSWQZXXNW-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 316.42, ALogP 3.64, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cn2ccccc2n1
InChIKey: VFBVHUPKHUDYBD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.37, ALogP 3.44, HBA 5, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: LZESMRWYRGBZJR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.53, ALogP 2.3, HBA 7, HBD 2, PSA 96.28, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)o1
InChIKey: SCBRRCUPHCIRBK-CSKARUKUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.38, ALogP 1.38, HBA 5, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): O=C(CNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: XMXBJLYYGXHLDD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.36, ALogP 2.08, HBA 5, HBD 2, PSA 101.34, QED 0.37
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3ccccc3F)ccc12
InChIKey: XVIJINBULBPALN-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 326.33, ALogP 2.79, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2)n1
InChIKey: VNUJYBRCPGQULU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.29, ALogP 2.43, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@H]1[C@H]3O
InChIKey: XKNIKOXLOGRLET-JAZDEQKSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 305.33, ALogP 0.04, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(C)cc2)O1
InChIKey: YOFFJMSZKGOOLN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.36, ALogP 2.66, HBA 5, HBD 0, PSA 49.17, QED 0.85
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCCCCC4)ncnc32)cc1
InChIKey: DMVHTWWJETVRRL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.39, ALogP 2.65, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)n1C
InChIKey: CKWLKJGHNMBAKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.16, ALogP 2.76, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): CCc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1
InChIKey: KZCNUUWPSIZACF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.52, ALogP 3.55, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MXHKTAOKCHACNI-BZSNNMDCSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 566.59, ALogP -0.72, HBA 9, HBD 7, PSA 254.67, QED 0.11
Compound (SMILES): O=C(COC(=O)Cc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: YAELTNYUYXCZBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.37, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GJSGSSHETYFAIT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 481.59, ALogP 3.3, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2C1C(N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O
InChIKey: DRKMHDAKULCOKQ-MMUCWKBASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.42, ALogP 0.56, HBA 9, HBD 5, PSA 170.62, QED 0.34
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: VNXOUPCRZLYZDK-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.85, ALogP 4.33, HBA 5, HBD 1, PSA 96, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIKey: SKJJIFRWCCSXGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)NC(NCCc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: WUVPZRWDZUMKIA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.72, ALogP 4.25, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(C)c(C)c2)cc1
InChIKey: CZHKNJDXPPNMFV-UHFFFAOYSA-N
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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.48, ALogP 4.64, HBA 3, HBD 1, PSA 63.24, QED 0.66
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)NCc1ccc(F)cc1
InChIKey: PTOPTRCCEANYML-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 294.33, ALogP 3.61, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCSc1nnc(Nc2ccccc2)s1
InChIKey: UWUCMWDOUMROTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.35, ALogP 3.39, HBA 5, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccncc1
InChIKey: FEEVVWXKPVCPQX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.34, ALogP 2.71, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): Nc1ccc(Oc2ccccc2-c2ccccc2)cc1
InChIKey: ZWQOXRDNGHWDBS-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 7339 nM (pChEMBL 5.130000114440918)
Descriptors: MW 261.32, ALogP 4.73, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccco2)c2nc3ccccc3nc21
InChIKey: OOUJDPHYZCFLMK-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 398.47, ALogP 3.46, HBA 7, HBD 0, PSA 79.54, QED 0.52
Compound (SMILES): Cc1nc2nc(-c3ccco3)nn2c(O)c1Cc1ccccc1
InChIKey: ODEWIVCYRRLYGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.32, ALogP 2.99, HBA 6, HBD 1, PSA 76.45, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: PZROWQNELNDFKM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.41, ALogP 4.41, HBA 5, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: BIJCVBSYTKBOCK-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 499.57, ALogP 4.6, HBA 5, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)c(C)c1
InChIKey: XIRDBPGMEFCAKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.56, ALogP 4.26, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C
InChIKey: AXIVSTHBJFCRNV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6335.36 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.23, ALogP 4.02, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: YRVHFKOBSRYLJE-DSYPUSFNSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.62, ALogP 1.06, HBA 8, HBD 6, PSA 211.58, QED 0.16
Compound (SMILES): Cc1nnsc1C(=O)Oc1ccc(C(C)C)cc1
InChIKey: VCIJETNHKSUKEP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: WXQYQNNUWZECQN-RAXLEYEMSA-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 377.42, ALogP 2.79, HBA 6, HBD 1, PSA 109.62, QED 0.48
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: QOCOJJFPPCDSEM-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 279.34, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: JBEADAUILHVYHM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.97, ALogP 4.86, HBA 5, HBD 1, PSA 96.69, QED 0.42
Compound (SMILES): COc1cccc(C(=O)N2CCCc3ccccc32)c1
InChIKey: QWAFFOCOBWNZAI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.33, ALogP 3.29, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
InChIKey: DATGNBAKWXHSMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.32, ALogP 4.74, HBA 4, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)nc1
InChIKey: GDFHWMRKPNTHRO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1ccc(=O)n(CC(=O)O)c1
InChIKey: ZKDUMDUOAOANGR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 167.16, ALogP 0.24, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1)Nc1cccc(Oc2ccccc2)c1
InChIKey: LQDFXOHFMFKOAZ-CCEZHUSRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.67, HBA 4, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CC(/C=C/c1ccc(C)o1)=C\C(=O)O
InChIKey: HFJUOHSFXVJLLK-VSAQMIDASA-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 192.21, ALogP 2.63, HBA 2, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccc(COc2ccccc2Cl)o1
InChIKey: JEYRUFIOEYCCDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.86, ALogP 3.08, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: RCQCXXIRFQWMCB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.45, ALogP 4.75, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1nn(CC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn12
InChIKey: ZDRRLKRLSHZVEC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4589 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.63, ALogP 3.33, HBA 7, HBD 1, PSA 84.53, QED 0.36