lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(C)cc2)CC1C(=O)OC
InChIKey: JFHCGUPXYCSUKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.32, ALogP 1.52, HBA 6, HBD 0, PSA 68.2, QED 0.79
Compound (SMILES): NNC(=O)c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N
InChIKey: PCXZKTDXAKPYEX-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.82, ALogP 4, HBA 5, HBD 3, PSA 107.17, QED 0.28
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc(C)c2)cc1
InChIKey: DHASKCBVRXLZPV-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 270.33, ALogP 3.33, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=P(O)(O)c1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: CIRRLLGWMFAUJB-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 10723 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.25, ALogP 3.42, HBA 2, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)NC1CCCCCCC1
InChIKey: GGGQYDFERFYSMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.3, ALogP 2.08, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: NTBYMHBYLLLLQD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.45, ALogP 3.68, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)NCc1ccc2c(c1)OCO2
InChIKey: JXGTZYJWZDWKDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc(C)o2)C(C(N)=O)=C(C)N1
InChIKey: DNIIUHDEFJAMNQ-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 275.31, ALogP 0.79, HBA 4, HBD 3, PSA 111.35, QED 0.76
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NC1CCCC1)c1cccs1.Cl
InChIKey: ZJOVIVFCQIYYGP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc(CNCCCn3ccnc3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: SZSCDZKFQNVGHY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7577 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.51, ALogP 4.67, HBA 5, HBD 1, PSA 47.67, QED 0.43
Compound (SMILES): CCCN=C(S)NCc1ccc(Cl)cc1
InChIKey: FVYQOOBBIWVFFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.78, ALogP 3.13, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
InChIKey: DMCCLJBMHCYJKH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.35, ALogP 2.16, HBA 6, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl
InChIKey: HKQCDBDOSXWIOL-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 444.92, ALogP 1.73, HBA 5, HBD 1, PSA 112.06, QED 0.75
Compound (SMILES): Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1
InChIKey: LOQUXPIMUMSWFA-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 263.3, ALogP 2.78, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: BOABDDONSPMESK-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 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1
InChIKey: FIZIZBXTOLZNCZ-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 456.54, ALogP 3.92, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: NAUILPVDRCGUNI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.46, ALogP 2.06, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1
InChIKey: LWJCPHYISVLVAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.22, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(NNC1=NCCC1)c1cccc(Br)c1
InChIKey: AQGONJDPZDVWSU-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 282.14, ALogP 1.88, HBA 3, HBD 2, PSA 53.49, QED 0.77
Compound (SMILES): CC(C)c1ccc(C(=O)NN2CCOCC2)cc1
InChIKey: GWHICIFEABQPCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.33, ALogP 1.79, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1)NCC1CCCO1
InChIKey: QUAYKIAAMHHMLQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.51, ALogP 2.36, HBA 8, HBD 1, PSA 115.13, QED 0.4
Compound (SMILES): Cc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIKey: QLDLPEMRHDTDFJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.53, ALogP 3.55, HBA 5, HBD 2, PSA 104.54, QED 0.54
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(S)=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WHRPCEIJMUDYLN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.69, ALogP 1.83, HBA 6, HBD 1, PSA 68.69, QED 0.3
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1
InChIKey: UDBIUWFXXGKZSG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.75, ALogP 3.2, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nnc(C)s2)o1
InChIKey: ACVXRKPGXVRBGS-AATRIKPKSA-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 249.29, ALogP 2.4, HBA 5, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1
InChIKey: HHBWTCAKOJVSJK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.87, ALogP 2.95, HBA 7, HBD 1, PSA 84.65, QED 0.72
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: SQYIMVFERUCHFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.47, ALogP 2.17, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): O=c1sc(Nc2ccccc2)nc2ccsc12
InChIKey: SPBAOJXNJONGSC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 12896 nM (pChEMBL 4.889999866485596)
Descriptors: MW 260.34, ALogP 3.46, HBA 5, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VJZPGAICPGGHTL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.65
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C#N)cc2c1
InChIKey: DSWJAENLAWQJFP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.4, ALogP 3.42, HBA 5, HBD 1, PSA 78.92, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: HBESTCBHMTZDAB-YRNVUSSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.5, ALogP 2.96, HBA 5, HBD 2, PSA 68.82, QED 0.52
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: PQHPEZGPBYVHKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.39, ALogP 3.92, HBA 4, HBD 1, PSA 59.29, QED 0.7
Compound (SMILES): Cc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: MSLWJDFZJOUINW-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. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.28, ALogP 2.44, HBA 4, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1
InChIKey: NKDCBKKWDZRZQK-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 393.35, ALogP 4.55, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1F.O=C(O)C(=O)O
InChIKey: HPQQLMILPTZFGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.32, ALogP 3.98, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1
InChIKey: SQPHTEHKMSXMNR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.24, ALogP 3.79, HBA 3, HBD 2, PSA 54.27, QED 0.81
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc2ccccc2c1
InChIKey: GORLYADHVAVGDT-CYVLTUHYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.44, ALogP 4.97, HBA 4, HBD 1, PSA 69.27, QED 0.52
Compound (SMILES): N#CCCn1nc(-c2ccccc2)cc1-n1c(C(F)(F)F)nc2ccccc21
InChIKey: ADKQOIQFGWKBOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.36, ALogP 4.82, HBA 5, HBD 0, PSA 59.43, QED 0.51
Compound (SMILES): COc1cccc(CN(C)Cc2nc(Cc3ccccc3Cl)no2)c1
InChIKey: HDDMIVGRPMDFFF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.84, ALogP 3.95, HBA 5, HBD 0, PSA 51.39, QED 0.64
Compound (SMILES): CCCNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: CYJHQQURPPRPOG-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: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.3, ALogP 3.15, HBA 5, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2cccc(O)c2)on1
InChIKey: BQTSHFJKLFGPIO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 315.72, ALogP 3.35, HBA 5, HBD 2, PSA 88.25, QED 0.72
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: FLBWCVRFQAHLMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 4.74, HBA 3, HBD 0, PSA 50.52, QED 0.64
Compound (SMILES): CC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C
InChIKey: GEKKIAKFRCZBPA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.79, ALogP 3.93, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(O)cc1)c1cc2ccccc2o1
InChIKey: NAYOAVPEDLXNPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.38, ALogP 3.09, HBA 8, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1OC
InChIKey: QKGKGUPGJDZYQF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.47, ALogP 3.77, HBA 8, HBD 2, PSA 115.58, QED 0.43
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc(C(F)(F)F)c1
InChIKey: SSEDHWCSGXSQLK-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 337.73, ALogP 4.79, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C)cs2)cc1
InChIKey: LINNYWBMZYWEBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.53, ALogP 5.79, HBA 8, HBD 2, PSA 110.05, QED 0.28
Compound (SMILES): OCCCNc1ncnc2sc(-c3ccccc3)cc12
InChIKey: JYTXBEIHFUQUIS-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 285.37, ALogP 3.15, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HJUOHTKLPWULTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.83, ALogP 2.16, HBA 6, HBD 1, PSA 89.02, QED 0.9
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1
InChIKey: OLHDTJDANPPTJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.56, ALogP 3.38, HBA 5, HBD 2, PSA 87.2, QED 0.47
Compound (SMILES): COCCCNC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: HLMAYVUAXPCWIN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.35, ALogP 3.28, HBA 3, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCCCCC(=O)O)n2-c2ccc(F)cc2)c1
InChIKey: CKMDQIBLNGAZCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 549.65, ALogP 3.18, HBA 8, HBD 2, PSA 134.49, QED 0.25
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ccccc21.Cl
InChIKey: CVYAFGKJJFOHJQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 1.78, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CCCc1cc(O)n2c(n1)nc1ccccc12
InChIKey: QLWZYIIEGGTQMC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.27, ALogP 2.54, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIKey: HAVSERRXNUTQFW-XMHGGMMESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.64, ALogP 4.02, HBA 9, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1
InChIKey: UYYNVRPTZVISMQ-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 375.51, ALogP 2.28, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: DENKAGNNYVMEJL-XYOKQWHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.28, ALogP 2.16, HBA 6, HBD 1, PSA 122.76, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)sc(C(=O)N(C)C)c1C
InChIKey: MKNXWHGPDGQXLS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 589.1, ALogP 4.67, HBA 10, HBD 1, PSA 123.74, QED 0.17
Compound (SMILES): CCSc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: PAADVYQHTJOJPN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1
InChIKey: PDBUGXHXHZRWFY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.44, ALogP 2.15, HBA 6, HBD 1, PSA 95.79, QED 0.63
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1
InChIKey: UAHLBWQMNABBMZ-PTNGSMBKSA-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 370.43, ALogP 2.13, HBA 6, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccc([N+](=O)[O-])cc1
InChIKey: DVVOTUXKOYRRNA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.51, ALogP 5.45, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): CCCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: RTPGZPXZJQPQAG-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 319.39, ALogP 2.02, HBA 7, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
InChIKey: QETBUEAWBCRBJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.16, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(OC)c1
InChIKey: YGIKBVVKFOTEBF-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 247.32, ALogP 2.43, HBA 5, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: LYDIMBYXENDLMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CCCCCCCCc1n[nH]c(S)n1
InChIKey: OTAAOINHVFMIDG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.35, ALogP 3, HBA 3, HBD 2, PSA 41.57, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1OCC
InChIKey: ZQHPPAHNWHYOBT-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 397.44, ALogP 2.78, HBA 8, HBD 1, PSA 100.39, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1
InChIKey: XMEGRSLAYKPQQY-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 370.5, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1
InChIKey: IANQVUKPSLMWSM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.41, ALogP 1.24, HBA 7, HBD 0, PSA 90.21, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl
InChIKey: MCIYTWUZSATDKT-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 351.79, ALogP 3.53, HBA 4, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): Cc1nnc2c(SC(C)C)nc3ccccc3n12
InChIKey: RJVVPDRNYMDWMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.35, ALogP 3.09, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(C)c1
InChIKey: YTTYGGDZCVUNEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n1
InChIKey: CHNIQWINVIPUAO-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 485.03, ALogP 3.68, HBA 7, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): O=Cc1sc(Nc2ccccc2)nc1Cl
InChIKey: DASSFVQGPUWYCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.7, ALogP 3.35, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC1CCCCC1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: CZPSTNVWNRKCJZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  16986.94 nM (pChEMBL 4.769999980926514)
Descriptors: MW 417.58, ALogP 3.51, HBA 4, HBD 1, PSA 71.41, QED 0.78
Compound (SMILES): [O-][n+]1ccccc1SCc1nc(O)c2ccccc2n1
InChIKey: WLJLEABTKSYUHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.33, ALogP 2.26, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: JHAWAUUVCWMSHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.83, ALogP 4.5, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1
InChIKey: SFUJUZUCUIPIHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.61, ALogP 4.28, HBA 8, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): CCC(=O)N(Cc1cc2cc(C)c(C)cc2nc1O)C1CCCCC1
InChIKey: CLIVPRNDEYEJQQ-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 340.47, ALogP 4.63, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1
InChIKey: HFPHMTMWKRITSG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.52, ALogP 2.45, HBA 5, HBD 1, PSA 96.69, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1-n1c(C)cc(C=O)c1C
InChIKey: UBXXBRHGVNDRHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.72, ALogP 3.57, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ONJTZVXDJCRNID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.27, ALogP 2.74, HBA 5, HBD 3, PSA 125.33, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: AYONYHVJUMSQDN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.8, ALogP 3.79, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CCn1c(C)[n+](CC)c2cc(S(=O)(=O)NC)ccc21.[I-]
InChIKey: VOOLZMGPUKSSAN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 282.39, ALogP 1.19, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1
InChIKey: PBPKOFNBQXOQIN-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.88, ALogP 0.83, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: GYOMZMSOINRJJU-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 494.02, ALogP 4.05, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(C)CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO
InChIKey: HYAQTXRROLAUOM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.49, ALogP 2.4, HBA 5, HBD 1, PSA 44.53, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccco1)C2=O
InChIKey: DSQUEWQBEMJORZ-BENRWUELSA-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 254.28, ALogP 3.5, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C
InChIKey: ZSWPXMPCNITMAP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.45, ALogP 3.71, HBA 4, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O
InChIKey: YKTZPZUXDKGYON-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.43, ALogP 3.44, HBA 7, HBD 1, PSA 81.37, QED 0.71
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: QQLNYPYBEOSBSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZKYIPYXPCBWQHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.43, ALogP 1.53, HBA 3, HBD 0, PSA 40.62, QED 0.78