lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc2nsnc2c1
InChIKey: NUXPDNBPCUUANQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.35, ALogP 2.63, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIKey: IGTBSJNQCCIEPE-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 341.41, ALogP 1.99, HBA 5, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): CC1(C(=O)c2ccccc2)C2c3c(ccc4ccccc34)OC(=O)C21C(=O)N1CCOCC1
InChIKey: KGGKQXXXUWSSQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.48, ALogP 3.59, HBA 5, HBD 0, PSA 72.91, QED 0.27
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc2cccnc12
InChIKey: UIGIESUCEXWUOO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 21352.55 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCC23C=CC(O2)C2C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIKey: FIWVFKGPAZUXEL-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 418.45, ALogP 1.93, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: JRSIRPWLVZNJHD-SDQBBNPISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.3, ALogP 1.91, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: LFWZERUSUNIXPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.42, ALogP 2.78, HBA 6, HBD 2, PSA 149.47, QED 0.46
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YRKNTCTZCMJXTD-FQEVSTJZSA-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 514.03, ALogP 2.15, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCNC(=O)c2ccncc2)cc1OC
InChIKey: YZRDKCWJZPIJFU-GQCTYLIASA-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 356.38, ALogP 2.09, HBA 6, HBD 1, PSA 86.75, QED 0.44
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC
InChIKey: HWZZZMVBQRURTR-ACCUITESSA-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 452.51, ALogP 3.81, HBA 6, HBD 1, PSA 94.17, QED 0.33
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: NUVGZZSFJUSOFV-AQTBWJFISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.65, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: OKANTFJGWJXVLI-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 365.44, ALogP 1.96, HBA 5, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LVNOBANIXXLSKR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.99, ALogP 4.82, HBA 5, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
InChIKey: OQIXLVRBMMQBAP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.48, ALogP 1.44, HBA 8, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: HOKQBDBHVDQCPK-IEBWSBKVSA-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 397.86, ALogP 3.94, HBA 5, HBD 0, PSA 62.21, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-LKTVYLICSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1O
InChIKey: RDASNEXWIRCFSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.11, HBA 10, HBD 1, PSA 136.96, QED 0.4
Compound (SMILES): Brc1ccc2nc(-c3cccs3)c(NCC3CCCO3)n2c1
InChIKey: VGORKQFGGLTDML-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.3, ALogP 4.42, HBA 5, HBD 1, PSA 38.56, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIKey: OGHFNGPSEUQQHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 3.39, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ncc(Cl)cc1Cl
InChIKey: YTYQTUAYZGAARK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.22, ALogP 3.16, HBA 6, HBD 1, PSA 72.18, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](C(=O)O)c1ccccc1[N+](=O)[O-]
InChIKey: REWALNXOIYDJFF-SSDOTTSWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 239.18, ALogP 1.24, HBA 4, HBD 2, PSA 117.74, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)ccc1C
InChIKey: WFLCJVLXABNRGL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1cccs1
InChIKey: WYMBINPTLUFEPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 377.43, ALogP 3.32, HBA 6, HBD 1, PSA 83.39, QED 0.69
Compound (SMILES): NC(S)=NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1
InChIKey: UYKWMBZZQYPKCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.46, ALogP 2.12, HBA 7, HBD 3, PSA 135.83, QED 0.25
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2CCOc2ccccc2)c1
InChIKey: XEYQZHVPLBTMJM-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 374.44, ALogP 4.7, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3Cc2ccccc2)c1
InChIKey: VRXPBSGGJBDQFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.42, ALogP 2.09, HBA 8, HBD 1, PSA 103.42, QED 0.5
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: ZQQJKBOHQADDFT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.34, ALogP 3.32, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: JHCYIRWDDMYDOX-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 351.49, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c(O)n2)cc1
InChIKey: NJJZAYDQUWIFRJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 303.32, ALogP 1.54, HBA 5, HBD 3, PSA 104.31, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: UJAXGYYFOQMGHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 549.07, ALogP 4.83, HBA 7, HBD 1, PSA 102.01, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(C3CC3)c2=O)cc1
InChIKey: CCZNLDVIYVMNNF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.45, ALogP 3.95, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1
InChIKey: HCMMPLSOWUBZAH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.68, ALogP 3.59, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccccc1OCC(=O)NCCSCc1cccc(Cl)c1
InChIKey: MKRIWTBQLPDEMX-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 365.88, ALogP 3.78, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C(c1csc2c1CCCC2)n1cccn1
InChIKey: YREXHXNSUMZDHN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.31, ALogP 2.51, HBA 4, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: XWKPTBDNPIEIDS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 380.43, ALogP 3.06, HBA 7, HBD 1, PSA 94.07, QED 0.52
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
InChIKey: KKNUORWBNCPHAE-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  34120 nM (pChEMBL 4.4670000076293945)
Descriptors: MW 400.55, ALogP 3.77, HBA 6, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CC(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: HVGMHOGRDBHYJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.37, ALogP 2.89, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)c1
InChIKey: SWUZICIUGHTVCF-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 469.56, ALogP 2.92, HBA 7, HBD 0, PSA 92.95, QED 0.53
Compound (SMILES): COC(=O)c1c(C(C)=O)cnc2ccc(Br)cc12
InChIKey: NXSYVIKDECWFPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.13, ALogP 2.99, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CCCCC1C(=O)NC(=S)NC1=O
InChIKey: IRSXYVMZLDSECN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.26, ALogP 0.32, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): C/C(Cl)=C\Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QRXRVWFDWJXAOS-XYOKQWHBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.87, ALogP 1.96, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@@H]12)c1csc(N)n1.[Na+].[Na+]
InChIKey: FDRNWTJTHBSPMW-SMOFKPPFSA-L
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21
InChIKey: JBTJTOUYICDBPV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.32, ALogP 0.58, HBA 8, HBD 1, PSA 131.34, QED 0.87
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: MQACTXLMIUQQET-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 454.49, ALogP 2.62, HBA 9, HBD 0, PSA 106.16, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(Cl)c(C(=O)O)c3)=NC2=O)c(Br)c(Br)c1O
InChIKey: IKFUZLXDBMLEGG-XGICHPGQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 562.62, ALogP 5.36, HBA 6, HBD 3, PSA 108.22, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCSCC1
InChIKey: JIJZYUCEBRMYSP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.49, ALogP 2.73, HBA 6, HBD 2, PSA 83.66, QED 0.74
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CCCC1
InChIKey: WZXMSRZLSYCMAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.47, ALogP 3.08, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S
InChIKey: WCRYAVDWVTWKPY-LZYBPNLTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.35, ALogP 4.45, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1C(C)C
InChIKey: IUAGXTIMIFSBBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.41, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1C
InChIKey: YHNZOFJSWGMHLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 1.54, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O
InChIKey: NKMWPVBBXQQCSJ-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 530.55, ALogP 1.81, HBA 9, HBD 2, PSA 129.89, QED 0.34
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1
InChIKey: WSBAFSNRBUTHOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 4.24, HBA 5, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCCC(C)C2)no1
InChIKey: BCUJGALTCWGBHZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.45, ALogP 3.85, HBA 5, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): Cc1ccc2nc3sc(C(=O)Nc4ccc(F)cc4)cc3cc2c1
InChIKey: GVFXMTBLDLUONK-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 336.39, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: HCNVBHRFKSJSTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 2.13, HBA 6, HBD 4, PSA 124.12, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1
InChIKey: ACRCBASIPXGFCH-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 357.45, ALogP 3.26, HBA 5, HBD 1, PSA 77.25, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1
InChIKey: SGRDNVCTHUYPFW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 452.35, ALogP 5.61, HBA 4, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c(Cl)c1
InChIKey: RTWNBHAWVXKYCX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.04, ALogP 4.12, HBA 5, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(N)s2)cc1
InChIKey: WEVOCASZWAUYHD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.34, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): Fc1cc(F)c(F)c(SCCc2ccncc2)c1F
InChIKey: CLVYSEXRXAITAV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.28, ALogP 3.97, HBA 2, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cn2cccc2)c(OC)c1
InChIKey: MRPMLQQKAJUKQL-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 260.29, ALogP 2.14, HBA 4, HBD 1, PSA 52.49, QED 0.9
Compound (SMILES): COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: HNTGEFIVOJSMHJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.42, ALogP 3.84, HBA 7, HBD 1, PSA 92.87, QED 0.66
Compound (SMILES): Cc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIKey: UGQWBNVAYOBOCC-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 325.39, ALogP 4.45, HBA 5, HBD 0, PSA 68.92, QED 0.31
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: ZDVRYTDPVREXKO-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 553.42, ALogP 3.43, HBA 7, HBD 2, PSA 134.7, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)CSc2cc(C)c3ccccc3n2)c(Cl)cc1Cl
InChIKey: TYLJNAQCFJPNBS-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 392.31, ALogP 5.28, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: PDQIWZRWILFCHZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.76, ALogP 3.32, HBA 6, HBD 1, PSA 90.03, QED 0.49
Compound (SMILES): O=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1
InChIKey: FPYJQUAUWWFBRP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.52, ALogP 3.31, HBA 9, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(NC(=S)N2CCc3ccccc3C2)c1
InChIKey: CPTZGLPIHBJMKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): COC(=O)COc1ccc2oc(=O)cc(C)c2c1
InChIKey: KECDOAHYSVDJHW-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 248.23, ALogP 1.65, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C
InChIKey: POTGPTIVWUHURY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.38, ALogP 3.75, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1
InChIKey: OPNXTKHNCHWBSK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.3, ALogP 3.31, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1
InChIKey: DSTMSXKDEMRUHP-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.36, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccccc4Cl)c(C)n3n2)c(OC)c1
InChIKey: OZABCSJYOQVWDD-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 478.98, ALogP 4.93, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIKey: PBNXQNCSMIMMEP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.28, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.94
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.O=C(O)C(=O)O
InChIKey: FZJHLANYBYZWOV-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 368.43, ALogP 2.45, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1
InChIKey: RNSDYYPEWHUCCV-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 409.54, ALogP 4.4, HBA 8, HBD 0, PSA 65.72, QED 0.4
Compound (SMILES): COCC(C)OC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12
InChIKey: DTQZINVQOOIXQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 3.01, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)n1
InChIKey: XRJNXVIMRHXSJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.8, ALogP 2.86, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCN(c2ccc(F)cc2)CC1
InChIKey: TVPPOTVJEWJAKP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.48, ALogP 3.41, HBA 5, HBD 1, PSA 45.14, QED 0.38
Compound (SMILES): Cc1cc(NCCc2ccc(Cl)cc2)n2ncnc2n1
InChIKey: SRNBCVXOHLIYFQ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.75, ALogP 2.74, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)C(O)c1ccccc1
InChIKey: VFVJSUMRIATWBP-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 343.39, ALogP 3.56, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): S=C(NCc1ccco1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MTXOAJNODHZMNY-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 391.54, ALogP 4.06, HBA 3, HBD 1, PSA 31.65, QED 0.66
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1c(O)ccc2ccccc12
InChIKey: HELAODKXWJARJK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 4.57, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OYPLCWQTVBUWTM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.54, ALogP 3.65, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CSC2CCCCC2)cc1
InChIKey: WHZXECRZNJDUML-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.4, ALogP 3.7, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIKey: ASJASRUWLZUSCV-NSIKDUERSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.53, ALogP 4.13, HBA 6, HBD 1, PSA 57.82, QED 0.64
Compound (SMILES): CCn1cc(Br)c(C(=O)NN)n1
InChIKey: WMUOIHRODFJQFW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.07, ALogP 0.27, HBA 4, HBD 2, PSA 72.94, QED 0.44
Compound (SMILES): COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIKey: ZQLHQYCVNJRKSX-UPLZHBHNSA-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 462.46, ALogP 2.61, HBA 8, HBD 0, PSA 95.89, QED 0.64
Compound (SMILES): C[n+]1ccc(/C=C/c2c[nH]c3ccc(F)cc23)cc1.[I-]
InChIKey: PBQVEPQKJYGZGZ-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 253.3, ALogP 3.3, HBA 0, HBD 1, PSA 19.67, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2Cl)CC1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: JYMXQZPCLYVXNZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 411.89, ALogP 3.96, HBA 5, HBD 2, PSA 84.29, QED 0.62