lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)c2cccs2)cc1
InChIKey: XSTBTGLUKMXRRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.3, ALogP 3.38, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)N4CCN(Cc5ccccc5)CC4)n23)cc1
InChIKey: RSRPCRAJDGVNOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.63, ALogP 4.2, HBA 7, HBD 0, PSA 53.74, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1NC(=O)Nc1nc2ccccc2s1
InChIKey: QKNYSSVEILCLBD-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 474.57, ALogP 6.5, HBA 6, HBD 4, PSA 108.04, QED 0.24
Compound (SMILES): O=C(Oc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: AYNHWJXYGYJYMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.21, ALogP 3.96, HBA 6, HBD 0, PSA 81.91, QED 0.34
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)ccc1O
InChIKey: JLNRFAUBBLVMLV-PIIADTLSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 2.81, HBA 7, HBD 2, PSA 118.65, QED 0.68
Compound (SMILES): CC(=O)/C(=C\Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: HMLQPPDYDWEYNE-XQNSMLJCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.43, ALogP 5.31, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1
InChIKey: YAKIXJGERFWOHO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.34, ALogP 2.94, HBA 8, HBD 2, PSA 123.35, QED 0.52
Compound (SMILES): O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: TWRXIBCJDHRIIO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.76, ALogP 2.27, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): CC(NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIKey: WBGTXQQDGXXOEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.52, ALogP 3.53, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: SCXQCNOSHGFWHV-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 387.29, ALogP 3.61, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: HPPOSIHXJHFNPG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.26, ALogP 3.33, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JPSQHMNSWNVKKL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  26200 nM (pChEMBL 4.581999778747559)
Descriptors: MW 397.38, ALogP 4.78, HBA 4, HBD 2, PSA 84.27, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)C(C)C)CC2)cc1
InChIKey: DGAFCYMUDSFNNL-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 512.59, ALogP 4.48, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C(\C#N)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: UFLLEZGSAKADRF-HEHNFIMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 532.56, ALogP 4.14, HBA 9, HBD 1, PSA 123.42, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1
InChIKey: UUMNDOQWWAUNHG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.43, ALogP 2.49, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: MFSQSKDMLQCMFC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.93, ALogP 4.9, HBA 5, HBD 0, PSA 49.58, QED 0.42
Compound (SMILES): Cc1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cnn1C
InChIKey: NRASGSNKFVBAOE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.96, ALogP 4.9, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2c(=O)[nH]n3c(C)cc(C)nc23)cc1
InChIKey: FVVDYXLLNHGDOY-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 281.32, ALogP 3.36, HBA 5, HBD 1, PSA 74.88, QED 0.73
Compound (SMILES): N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2
InChIKey: OHJUYZMTGRBRQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 2.46, HBA 5, HBD 2, PSA 87.87, QED 0.9
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12
InChIKey: AJGRZEWSQALBCH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 450.54, ALogP 3.09, HBA 7, HBD 1, PSA 101.6, QED 0.6
Compound (SMILES): O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12
InChIKey: CWPNTHMHJUMFNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.4, ALogP 4.76, HBA 6, HBD 2, PSA 112.21, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1
InChIKey: ZYCCSCQKPYVXKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.61, ALogP 2.14, HBA 7, HBD 1, PSA 122.32, QED 0.5
Compound (SMILES): COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1
InChIKey: BTSLREWPUKGJRM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.37, ALogP 2.55, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)nc(O)c2C#N)c1
InChIKey: MNNMAWAAVPQIBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.32, ALogP 3.4, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C3CCN(c4cc(Cl)nc(N)n4)CC3)[nH]n2)cc1
InChIKey: BSXBIRZDBXZHTE-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 384.87, ALogP 3.49, HBA 6, HBD 2, PSA 92.95, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1
InChIKey: WHFOYRPHYZLDPJ-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 506.65, ALogP 6.39, HBA 8, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1C
InChIKey: IOOUSRXDIQBMTE-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 465.55, ALogP 4.51, HBA 8, HBD 0, PSA 74.83, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccco2)cc1
InChIKey: KUPVVXVYGAGKNR-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 349.41, ALogP 2.48, HBA 5, HBD 0, PSA 76.82, QED 0.78
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: UIEPLLCXKLWRMO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.31, ALogP 4.43, HBA 5, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIKey: PLEPZKJLVYQJMF-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 499.98, ALogP 4.04, HBA 6, HBD 0, PSA 100.83, QED 0.37
Compound (SMILES): CCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O
InChIKey: UOSAMXQJUIRUDX-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 416.39, ALogP -0.18, HBA 10, HBD 0, PSA 130.74, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C
InChIKey: ZTGRSYLTGPGJAR-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 400.46, ALogP 3.88, HBA 6, HBD 1, PSA 116.34, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: CPDWKERJWDTWKO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.54, ALogP 4.14, HBA 7, HBD 0, PSA 73.64, QED 0.69
Compound (SMILES): CCOc1ccc(NC(S)=NC(C)CCc2ccccc2)cc1
InChIKey: LJWZJNNMHKKEJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.48, ALogP 4.8, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): COc1ccc(NC2CC(=O)N(C)C2=O)cc1
InChIKey: UNLSOMOKTMLKID-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.25, ALogP 0.86, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1cc2oc(=O)c3c(c2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3
InChIKey: HECCHMARTBGYDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.49, ALogP 4.74, HBA 6, HBD 0, PSA 70.67, QED 0.34
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIKey: DMJSGVWEUDHQKR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.34, ALogP 3.33, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCCc1ccc(F)cc1
InChIKey: PJMBZQDKKSKVQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.39, ALogP 2.32, HBA 5, HBD 1, PSA 59.29, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: SJDJIADQWDSXPC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.51, ALogP 2.71, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): c1ccc2oc(NC3=NCN(C4CCCCC4)CN3)nc2c1
InChIKey: UEOALYUVGPZWDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.38, ALogP 2.75, HBA 6, HBD 2, PSA 65.69, QED 0.89
Compound (SMILES): CCCCCCN1N=C(C)C(C(=O)c2ccc(Cl)cc2)C1=O
InChIKey: ZETUYCPVLHVEOY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.82, ALogP 3.94, HBA 3, HBD 0, PSA 49.74, QED 0.43
Compound (SMILES): CCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1
InChIKey: JMEGYQFHOWRXCK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.3, ALogP 1.96, HBA 7, HBD 1, PSA 133.2, QED 0.63
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1cccnc1
InChIKey: SICFRWSBBLSXKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HWPVFJGEFJJFSR-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 411.52, ALogP 2.29, HBA 5, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: AJIPLWSPJAMGKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.41, ALogP 3.62, HBA 2, HBD 1, PSA 36.22, QED 0.68
Compound (SMILES): CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIKey: LRJUCCMRTBREAY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.4, ALogP 1.34, HBA 4, HBD 2, PSA 80.2, QED 0.84
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: LLJKTHNTQHUTAO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 416.5, ALogP 2.91, HBA 6, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCc1sc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)nc1-c1ccccc1
InChIKey: SJECLOIEXPEKND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.52, ALogP 4.85, HBA 4, HBD 0, PSA 50.27, QED 0.55
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(O)nc12
InChIKey: YRBQBGKDZJVSBA-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 378.45, ALogP 4.75, HBA 5, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1
InChIKey: GYEUGNGUGSIFHW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.88, ALogP 3.55, HBA 5, HBD 0, PSA 52.39, QED 0.82
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCOCC3)c(O)n2n1
InChIKey: AVSQPCDYTBQJQM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 320.37, ALogP 1.82, HBA 8, HBD 1, PSA 76.03, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccccc1
InChIKey: IZUMSURANMCBGG-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 355.78, ALogP 4.34, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: DOIKRDDFKSNLDT-LYVGZQGXSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 436.29, ALogP 2.67, HBA 6, HBD 1, PSA 102.33, QED 0.73
Compound (SMILES): CCOc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: LDDIAGDYZRPALL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 3.21, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccc(Br)cc2)C(O)(C(F)(F)F)C1
InChIKey: BDNOHHVTDJYBSW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.17, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CC(C)CC(C)C3)c(O)n2n1
InChIKey: DUJNAGSMLZWJSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.52, ALogP 3.93, HBA 7, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIKey: SQHRSYCJJGYSLG-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 361.41, ALogP 2.78, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1
InChIKey: FPLWFNGTYZKFPA-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 484.51, ALogP 4.57, HBA 6, HBD 2, PSA 106.87, QED 0.38
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: PDFYGPOATKAPDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.73, ALogP 4.21, HBA 2, HBD 0, PSA 28.72, QED 0.68
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(OC)cc2)cs1.Cl
InChIKey: OBCIISSQQXUUHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.48, ALogP 5.96, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CN1CCCc2cc(C#N)c(O)nc21
InChIKey: HWQGRSNNYLHZAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.22, ALogP 1.04, HBA 4, HBD 1, PSA 60.15, QED 0.66
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: GMMMRPNJQNQHBQ-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 476.99, ALogP 2.24, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1
InChIKey: AHNVWWANNAUIGA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): O=C(CNCc1ccncc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: CNZQYNNBRGOENX-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 422.94, ALogP 2.64, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCN1CCN(C(=S)c2ccc(OC)cc2)CC1
InChIKey: QTDLKRSSFUXXOI-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.39, ALogP 2.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1
InChIKey: GTBLZCPRMBVCGY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.35, ALogP 2.23, HBA 5, HBD 3, PSA 111.1, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: PFJXVACTSSKGKJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 403.4, ALogP 2.01, HBA 8, HBD 1, PSA 108.11, QED 0.51
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)c4c(nc23)CCCC4)cc1
InChIKey: IGRBISRMLBUORW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.37, ALogP 3.62, HBA 7, HBD 2, PSA 101.16, QED 0.7
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCC(C(C)(C)C)CC2)c1
InChIKey: GEDXHXLJVUDZJO-ZHZULCJRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.5, ALogP 4.99, HBA 3, HBD 2, PSA 45.98, QED 0.35
Compound (SMILES): Br.CCc1ccc(C(=O)Cn2ccsc2=N)cc1
InChIKey: ORXHFIDEOGQKJR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.34, ALogP 2.47, HBA 4, HBD 1, PSA 45.85, QED 0.83
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2Cl)=C(O)C(=O)N1c1ccccc1
InChIKey: HNKMMWNZUCJYTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CC(C)NC(=O)CSCc1c(Cl)cccc1Cl
InChIKey: CBIVDKVLMQKERN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.23, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC#CCCC(=O)N1C=Cc2ccccc2C1C#N
InChIKey: YJRONLAVXRHMEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.3, ALogP 2.87, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C
InChIKey: NOAXUGOBBJTXTH-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 496.65, ALogP 5.8, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: JLOSVJPYLQZASD-PXLXIMEGSA-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 389.48, ALogP 4.91, HBA 4, HBD 0, PSA 67.16, QED 0.56
Compound (SMILES): CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N
InChIKey: CXCJDGUZFKQWIH-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 259.28, ALogP 3.42, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: YGCBSIWMODDUCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.88, ALogP 4.67, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1
InChIKey: SAMBBLSMANKAFN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.54, ALogP 3.49, HBA 8, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1ccc(N(C)C)cc1)CC2=O
InChIKey: XGAOGRIQBPUSNU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.51, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br
InChIKey: QSMNMGLAKWUCTJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.09, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1
InChIKey: FLTXLFKOCAFOKC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.46, ALogP 4.87, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Br
InChIKey: JXLPRCXUTYCISR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.24, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCCOC(=O)c1ccc(Oc2coc3c(CN(CC)CC)c(O)ccc3c2=O)cc1
InChIKey: XHBYSJKZLWBTPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.48, ALogP 4.7, HBA 7, HBD 1, PSA 89.21, QED 0.5
Compound (SMILES): CCC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: UDIHHCPJUBCFDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.36, ALogP 3.2, HBA 6, HBD 1, PSA 85.03, QED 0.76
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: ZVBZZSNBJBCMBG-SETSBSEESA-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 531.65, ALogP 4.15, HBA 7, HBD 1, PSA 84.24, QED 0.42
Compound (SMILES): NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WMOBXLDPECZNAT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.28, ALogP 1.65, HBA 2, HBD 3, PSA 70.91, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: VBBFZDWBIVMUNA-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 489.55, ALogP 4.78, HBA 7, HBD 0, PSA 91.79, QED 0.36