lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: HIEGHGQJGJSZMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.33, ALogP 2.89, HBA 5, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): CC(=C/C(=O)O)/C=C/c1ccc(Cl)o1
InChIKey: CMGZBBDULSFUFW-OBJMPXFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: GHGKYFCBXYVKHH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.53, ALogP 4.09, HBA 6, HBD 1, PSA 84.24, QED 0.51
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIKey: QURGAZDGMITPFZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.23, ALogP 5.05, HBA 2, HBD 3, PSA 53.49, QED 0.29
Compound (SMILES): CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: BNMHIXQQVOUKIS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.48, ALogP 3.12, HBA 6, HBD 2, PSA 95.06, QED 0.68
Compound (SMILES): COc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1cccs1
InChIKey: JQDALROOSBSFGT-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 435.62, ALogP 6.21, HBA 3, HBD 2, PSA 40.62, QED 0.21
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1Cl
InChIKey: NFFGFYRLRNSHSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 240.65, ALogP -0.01, HBA 6, HBD 0, PSA 69.78, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
InChIKey: RHVUWIIHNZIAMU-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 381.46, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIKey: NFLUXWGKDFCODQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.58, ALogP 4.59, HBA 5, HBD 2, PSA 105.78, QED 0.72
Compound (SMILES): Br.Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1Cl
InChIKey: JVDNJCGKHVJKGJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.02, ALogP 5.07, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: HCNFLMYHWULFFT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 11227 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): c1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1
InChIKey: RYGAQRGPWLULQR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.39, ALogP 3.49, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIKey: CJFDGMGNXVBYEQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1
InChIKey: JUFATMMTPVJXSU-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc3c(c2)cc(C)n3C)c(C)c1
InChIKey: QXUCIIVALVRQND-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.49, ALogP 4.81, HBA 2, HBD 2, PSA 29.32, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1F
InChIKey: MCTPESOXPZCUJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LGWBYGSBDPFLKJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 511, ALogP 2.58, HBA 7, HBD 0, PSA 102.45, QED 0.45
Compound (SMILES): CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(C)c(-c2ccccc2)s1
InChIKey: IYYCBQMKULNQTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 2.53, HBA 6, HBD 1, PSA 91.73, QED 0.87
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIKey: PQXLNJJWLNUZKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.3, ALogP 4.89, HBA 6, HBD 0, PSA 46.32, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCc1ccc2[nH]c(C)cc2c1
InChIKey: IDVUAVCZAPAECY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.52, ALogP 5.31, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1
InChIKey: YKNDVFPWZCPYNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.61, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)cc1
InChIKey: YTBXGOJFBKCNJF-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 363.46, ALogP 4.91, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)nc2c(c1-c1ccco1)CCCC2
InChIKey: PRGLEKXIBJTALC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-KGENOOAVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: YONXRUXHQVNHHE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 218.26, ALogP 1.84, HBA 4, HBD 2, PSA 76.82, QED 0.82
Compound (SMILES): SC1=NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1
InChIKey: QIVZCLUERXKILL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 22542 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.5, ALogP 4.45, HBA 4, HBD 2, PSA 42.85, QED 0.76
Compound (SMILES): COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: KZPWELGYZKUCBV-BUHFOSPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 5.2, HBA 5, HBD 1, PSA 60.7, QED 0.47
Compound (SMILES): Nc1ccc(N2CCCCC2)c2nonc12
InChIKey: LTNPOSGMLWWFOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.26, ALogP 1.8, HBA 5, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1sccc1C
InChIKey: BFRCJFXALGSASK-LGMDPLHJSA-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 349.45, ALogP 4.26, HBA 6, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: AEQYVHYCWKXLME-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.9, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIKey: OOGGYCGJQCQIRD-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.47, ALogP 4.24, HBA 5, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1nn2cc(-c3ccc(N)cc3)nc2s1
InChIKey: ZGDQAQZRJZDYMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.3, ALogP 2.35, HBA 5, HBD 1, PSA 56.21, QED 0.65
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: CPFKQOVGMQLDDC-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 256.35, ALogP 2.93, HBA 3, HBD 0, PSA 17.4, QED 0.82
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QHUZYYMRLOAKCM-ACCUITESSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 4.22, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILNFEUPFQANRKC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 350.75, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O
InChIKey: CZHFZTNMDDBJRB-NTMALXAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 1.31, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C(COC(=O)c1cccs1)NCc1ccco1
InChIKey: HXXUTLRAKUAOMR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.29, ALogP 1.81, HBA 5, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)Oc1ccccc1
InChIKey: GRLUYGNSDYOPBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.21, ALogP 4.33, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(C)n1CC
InChIKey: GJMWDMYMRHPCED-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 357.45, ALogP 3.62, HBA 5, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=S
InChIKey: KAGXTMXUYJWFPB-UXBLZVDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.37, ALogP 1.75, HBA 4, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1
InChIKey: ROGZUXWCQAZKGO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.03, ALogP 4.47, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): COc1cccc(-c2nnc(-c3ccc(C)o3)o2)c1
InChIKey: MTSDFVXCAXXBNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): COc1c(C)oc2cc(O)ccc2c1=O
InChIKey: IYOPWTWKHWCRRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): CN1C(=O)C(=N)c2c3ccccc3c(O)c3c(Br)ccc1c23
InChIKey: CTKYVOOOLVPRSI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 355.19, ALogP 3.81, HBA 3, HBD 2, PSA 64.39, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1O
InChIKey: CSRPVUUISQIDMM-ONEGZZNKSA-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 324.79, ALogP 4.02, HBA 5, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cc1cc(-c2nnc(S)o2)c(C)n1-c1ccccc1
InChIKey: PSCIDMGTDHMMNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 3.43, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CC(C)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)C(=O)CCl
InChIKey: NCFQQSCEJZFFBI-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 371.19, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GBSKPTZPLQAXKO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): CCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: QLDVPLZWFRDXQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.58, ALogP 4.11, HBA 7, HBD 1, PSA 71.37, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1
InChIKey: ZALLDRRFUZHREO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.83, ALogP 4.02, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S
InChIKey: SBXLJMZGFABDDD-ZRDIBKRKSA-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 347.4, ALogP 0.93, HBA 6, HBD 1, PSA 75.02, QED 0.38
Compound (SMILES): COCCCN(C(S)=Nc1cc(Cl)cc(Cl)c1)C(C)c1ccccn1
InChIKey: RTIANQTZDMRLOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.36, ALogP 5.41, HBA 3, HBD 1, PSA 37.72, QED 0.29
Compound (SMILES): CCc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIKey: LTVPQSRKMMHICW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 2.92, HBA 6, HBD 1, PSA 101.78, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: SJBOTKYNYQIHDA-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 402.5, ALogP 3.95, HBA 8, HBD 2, PSA 114.02, QED 0.45
Compound (SMILES): CCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: WBGGXSFEZDUWQY-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.53, ALogP 3, HBA 8, HBD 1, PSA 101.68, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1
InChIKey: BFUNAACPLXFELQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.54, ALogP 5.28, HBA 7, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): O=C(CC(Nc1ccccc1)C(=O)O)c1ccccc1
InChIKey: YYAFDCGSVCYUOR-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 269.3, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCCCC(=O)NNC=C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIKey: SAZVRECYJBMLHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.42, ALogP 0.68, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: VHPMEBGRZGDGGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: HCVKEOMJMKJSJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.52, ALogP 4.18, HBA 4, HBD 2, PSA 64.92, QED 0.78
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCC(C)C)n2n1
InChIKey: JTJQYXUPXWBATE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 1.97, HBA 7, HBD 3, PSA 113.31, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1
InChIKey: QZUSBOXKBMDUQQ-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 281.27, ALogP 3.36, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1F
InChIKey: UFSWKQCNHDGLQL-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.39, ALogP 3.22, HBA 6, HBD 0, PSA 69.78, QED 0.51
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)N2CCOCC2)c1
InChIKey: ZLSARIVSSBFFOK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 1.29, HBA 4, HBD 2, PSA 74.65, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIKey: DSPTYRCHRWVWPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.48, ALogP 5.21, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1
InChIKey: SNVMHGHYJVBJMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 3.32, HBA 6, HBD 0, PSA 100.37, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21
InChIKey: YXAYOHWXSOADHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.38, ALogP 1.62, HBA 7, HBD 2, PSA 84.57, QED 0.67
Compound (SMILES): COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: BRZIKGKPXAHIPM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 497.54, ALogP 3.98, HBA 8, HBD 0, PSA 96.67, QED 0.41
Compound (SMILES): COc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1
InChIKey: COYZMNJFOMDCAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.55, ALogP 3.13, HBA 6, HBD 1, PSA 71.69, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)Nc1cccs1
InChIKey: PGHYAUFYCRDFJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 222.27, ALogP 2.66, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIKey: RXBLQAYKROWDQL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.32, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: SWQQSZCMNZAGMS-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 394.34, ALogP 1.81, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(=O)c3ccccc32)cc1
InChIKey: CKKANPMDHKFVSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.53, ALogP 3.73, HBA 4, HBD 0, PSA 74.76, QED 0.69
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: QYNNQUSNNYFZQC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccncc1
InChIKey: VEGVBOYYMJOBQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): Cc1cc(S)c2cccc(C)c2n1
InChIKey: FIEMUQAFRGRNQT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O
InChIKey: WWYFUGXRLQKAHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.02, HBA 5, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1
InChIKey: LTJZNQNOHMITLH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.41, ALogP 4.19, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: YSDYQZXISGUEFT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 498.32, ALogP 6.16, HBA 7, HBD 1, PSA 95.71, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1
InChIKey: ATTMNUYAJPMGEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 3.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: OOKPTWZUUYIFFQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 440.52, ALogP 4.55, HBA 6, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): CCCCOC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: IZFNCIAPPGUYMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.72, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: XXLMIQGREFEHPT-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 266.09, ALogP 2.81, HBA 2, HBD 1, PSA 56.23, QED 0.91
Compound (SMILES): N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1
InChIKey: PMRCKYQHCFYIPW-TWGQIWQCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.55, ALogP 3.73, HBA 3, HBD 2, PSA 72.7, QED 0.48
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1
InChIKey: ZTYQBGRPXUUDOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.33, ALogP 3.23, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1CC
InChIKey: VBDQFZUCGMPKHU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.43, ALogP 4.74, HBA 4, HBD 1, PSA 56.4, QED 0.54
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: VKMRWMFHUZUUGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.53, ALogP 4.7, HBA 9, HBD 1, PSA 104.3, QED 0.32
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1
InChIKey: PHMBDSDPJJTNFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.01, ALogP 5.16, HBA 6, HBD 1, PSA 76.83, QED 0.51
Compound (SMILES): CCCCCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: GCIUIOZZUGWXQK-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 368.43, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): Cc1c(OCC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: QRXHRSIAAPNXOI-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 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCCCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: GSHRPDGNRLXSDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.57, ALogP 4.43, HBA 7, HBD 1, PSA 104.01, QED 0.4
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: VCCVQBWEEFJPBZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.66, ALogP 4.09, HBA 6, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1
InChIKey: ZUVHHLNOPMIRIN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 2.5, HBA 6, HBD 1, PSA 83.36, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: FUOCUISHQOYNHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.4, ALogP 3.94, HBA 6, HBD 1, PSA 97.85, QED 0.52