lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3c(F)cccc3F)cc12
InChIKey: ORKMKNUXGNFZGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 5.61, HBA 5, HBD 0, PSA 57.53, QED 0.3
Compound (SMILES): O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: FOESLFSSONSUCN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 2.89, HBA 5, HBD 2, PSA 105.61, QED 0.66
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1
InChIKey: LBQKOLVBCKNFBP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.33, ALogP 3.96, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1
InChIKey: BYXAYZLZNZLKQM-KPKJPENVSA-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 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccccc1C(=O)O
InChIKey: ZZASMDVXOHOVCI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.3, ALogP 4.59, HBA 3, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1
InChIKey: ZDNSEGWCMMASCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.77, ALogP 4.85, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1C1CC1
InChIKey: OMDREPAYIYVNCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.41, ALogP 3.18, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C=O)c1C
InChIKey: YLVVRXAFZDBZOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.23, ALogP 3.97, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12
InChIKey: RWGBHQGHZATKST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.4, ALogP 3.81, HBA 8, HBD 0, PSA 97.34, QED 0.41
Compound (SMILES): CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: MIVUGKLYPJHLAB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.44, ALogP 3.36, HBA 5, HBD 0, PSA 49.05, QED 0.82
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: MQGYUTDJBDWVRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nnc(C)s4)nc3)nc2c1
InChIKey: VZXBFUVOBOZENU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.5, ALogP 3.82, HBA 7, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)cc2C1
InChIKey: KGAPOBLIDURTOR-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 356.43, ALogP 2.81, HBA 5, HBD 1, PSA 69.02, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c3cccnc32)c1
InChIKey: UCNQTQIGPBPLOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.5, ALogP 3.23, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O
InChIKey: AONJTKVWFCUEDK-MKGVMWAWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.51, ALogP 2.72, HBA 7, HBD 1, PSA 107.95, QED 0.59
Compound (SMILES): COc1cc(CN2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC
InChIKey: OZEHZANZHXUZLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.48, ALogP 2.44, HBA 6, HBD 0, PSA 60.47, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1
InChIKey: PEFCNGVICXZJQI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.56, ALogP 3.47, HBA 7, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C12C(c1ccccc1)N=C(S)NC2c1ccccc1
InChIKey: UPVOZJUUXROJCG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.5, ALogP 1.88, HBA 5, HBD 4, PSA 82.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: PNZXTQUVZKOKCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.81, ALogP 4.41, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: XXRYDMOSGQXLFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 3.85, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: AJUWPIKGVOGPRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.29, ALogP 3.13, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): Cc1cccc(Nc2[nH]nc(C)c2[N+](=O)[O-])c1
InChIKey: WTPOMZKVZLWDAL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 232.24, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.63
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N1CCc2ccccc21
InChIKey: KXXLIFYKMHZHRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.22, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: WHHZCRZFWLJFQY-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 3.4, HBA 6, HBD 1, PSA 75.94, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2)o1
InChIKey: YTSCLRTXBGENAR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.4, ALogP 3.93, HBA 4, HBD 2, PSA 87.99, QED 0.58
Compound (SMILES): CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIKey: RGRNZIOCNLKPKH-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 339.19, ALogP 2.5, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): Cc1ccc(CSCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: NZRUFWBZMBQNTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.51, ALogP 4.11, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: CFVMPUVCNVDIGT-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.32, ALogP 3.4, HBA 7, HBD 1, PSA 73.85, QED 0.51
Compound (SMILES): COCCNc1nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccccc12
InChIKey: QZYUKXAAYPYSKY-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 467.6, ALogP 3.14, HBA 8, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: AONPYKUKPRAVIV-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 318.19, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CCOc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: NHNCFENOUYGUML-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 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 293.33, ALogP 4.75, HBA 5, HBD 1, PSA 67.07, QED 0.71
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccnc1
InChIKey: YZRWPNLHZZTVNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.42, ALogP 5.39, HBA 5, HBD 0, PSA 49.57, QED 0.57
Compound (SMILES): CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(N(C)C)n1
InChIKey: VDZGNVUUGINURY-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.44, ALogP 2.04, HBA 10, HBD 0, PSA 98.62, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl
InChIKey: MNUNBRNTBHPPCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.01, ALogP 6.03, HBA 6, HBD 3, PSA 97.28, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2cccc(N=C(S)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: ZZSFCBBJINONKU-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 515.51, ALogP 7.18, HBA 3, HBD 4, PSA 61.67, QED 0.13
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1
InChIKey: VIKGGMVBPDFZFM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.34, ALogP 2.1, HBA 6, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIKey: VEEXTAKKUURUIA-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 434.52, ALogP 2.24, HBA 6, HBD 2, PSA 121.46, QED 0.67
Compound (SMILES): Cc1cccc2nc3c(O)n(CCN4CCNCC4)cnc-3c12
InChIKey: MRGCNYPEWMKMDZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.39, ALogP 1.46, HBA 6, HBD 2, PSA 66.21, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc2cc(OC)ccc2s1
InChIKey: FOOGTHLATJHJFF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 2.65, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: ZTYDZGHYQBIQRV-SOFGYWHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.32, ALogP 2.85, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1
InChIKey: YWFRZQVGZLTZHX-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 425.44, ALogP 2.91, HBA 6, HBD 3, PSA 133.68, QED 0.44
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: LQIYQIYPCSUAKI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 440.54, ALogP 4.44, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccccc1C(=O)N1CCOCC1
InChIKey: CNHPUOKJCUTMLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 2.69, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): CC1CN(Cc2cnc(Cl)s2)CC(C)O1
InChIKey: ZDJTWVZXRZKZTD-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 246.76, ALogP 2.41, HBA 4, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: OHEFTZDADRLJMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.54, ALogP 2.5, HBA 7, HBD 0, PSA 83.7, QED 0.49
Compound (SMILES): CC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: IOHVPGUCACLZMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 366.94, ALogP 4.74, HBA 3, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCC(OC)C2)no1
InChIKey: GSCOCNPFOCVSGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.83, ALogP 3.17, HBA 6, HBD 0, PSA 74.03, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NNc1ccc(C)cc1
InChIKey: HKXACQIBBIQSFW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.24, ALogP 1, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1OC
InChIKey: QTEGZSUFNYDOEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): CCOC(=O)c1cn(-c2c(Cl)cccc2Cl)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIKey: UZRMNCSSDCWQPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.65, ALogP 5.04, HBA 6, HBD 0, PSA 91.44, QED 0.32
Compound (SMILES): Cc1nc2nonc2c2nccc(O)c12
InChIKey: SSKZSQDHDRTPNI-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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8040 nM (pChEMBL 5.09499979019165)
Descriptors: MW 202.17, ALogP 1.18, HBA 6, HBD 1, PSA 84.93, QED 0.59
Compound (SMILES): Cl.OCCN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1
InChIKey: GBUHSYFWKWDHIT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.46, ALogP 2.41, HBA 4, HBD 1, PSA 31.64, QED 0.74
Compound (SMILES): Cc1cccc2sc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)nc12
InChIKey: OFKUSDQIJPNAOL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 444.58, ALogP 3.71, HBA 6, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(NCc1cc(F)cc2c1OCCO2)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: YAXAFVDHTPXHHB-TWLDFKIOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 556.57, ALogP 5.11, HBA 4, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)cc3nc2O)cc1
InChIKey: SJQLUZOGBZNLFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)nc(O)c12
InChIKey: WLNYRDGSDHRQDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.39, ALogP 4.31, HBA 7, HBD 1, PSA 85.2, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: NKZDVQXLMZMPQT-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 579.68, ALogP 6.17, HBA 5, HBD 2, PSA 108.72, QED 0.21
Compound (SMILES): Cc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1
InChIKey: YBXCAINCJZVIDV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.51, ALogP 3.58, HBA 6, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2cc3ccccc3cc12
InChIKey: BGXXKBHYPJKGJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.29, ALogP 4.35, HBA 3, HBD 1, PSA 63.33, QED 0.56
Compound (SMILES): CCCC1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1
InChIKey: LUCTZCRGRROOSO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 31034.38 nM (pChEMBL 4.510000228881836)
Descriptors: MW 385.51, ALogP 3.99, HBA 5, HBD 2, PSA 74.15, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)NN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: MJXLCHJSIIPVBV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.37, ALogP 4.06, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCc3cccnc3)n2)cc1
InChIKey: WTJKZONXGYUEKP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 1.39, HBA 6, HBD 2, PSA 92.93, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1
InChIKey: HKWBFHAZJZZNBW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.42, ALogP 3.75, HBA 6, HBD 1, PSA 91.81, QED 0.72
Compound (SMILES): CCc1cccc2c1NC1(CCCC1)CC2C.Cl
InChIKey: MSKKZISIIBYYFM-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 229.37, ALogP 4.48, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1
InChIKey: SDGKUVSVPIIUCF-KNVOCYPGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 113.2, ALogP 1.54, HBA 1, HBD 1, PSA 12.03, QED 0.5
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MHWMEEDUYDWISR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.56, ALogP 3.91, HBA 7, HBD 0, PSA 57.5, QED 0.56
Compound (SMILES): c1ccc(CSc2nnnn2-c2cccc3ccccc23)nc1
InChIKey: NCICTBGFMGRHNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.39, ALogP 3.5, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
InChIKey: IWRBOSDNUAHIGX-HSTJUUNISA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 2.73, HBA 5, HBD 2, PSA 114.09, QED 0.49
Compound (SMILES): CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIKey: CYEZBSNZLSNQJE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.41, ALogP 3.96, HBA 6, HBD 1, PSA 78.27, QED 0.57
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1
InChIKey: JVRMZNBFWYFGKU-QGOAFFKASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.38, ALogP 3.03, HBA 6, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c1
InChIKey: DTDPQGNAMCSBKH-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 388.47, ALogP 3.1, HBA 7, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIKey: CCFQODPAJPKBPB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 2.56, HBA 7, HBD 2, PSA 88, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: NZDAEABCEMBMGU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.48, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CC(=NC(S)=Nc1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: HHILCKLECZUKQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 3.62, HBA 3, HBD 2, PSA 70.89, QED 0.5
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCC1CCCO1
InChIKey: RZJRHKVMSWZDKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.27, ALogP 1.66, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): NC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIKey: HCPKFMBBCGITEV-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 397.48, ALogP 3.79, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1OC
InChIKey: YSSLOFDFZBTULG-NQCCGESRSA-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 385.46, ALogP 4.44, HBA 6, HBD 1, PSA 77.35, QED 0.55
Compound (SMILES): CCOc1ccc(NC(S)=NCCCc2ccccc2)cc1
InChIKey: SSCACFNNUBRQSY-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 314.45, ALogP 4.42, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3C)c(O)nc2c1
InChIKey: HERBSDRNILRYIV-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.42, ALogP 5, HBA 4, HBD 1, PSA 66.57, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccco2)cc1
InChIKey: HRXAZWKVEGAJDH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 3.88, HBA 7, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COC(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: UPWSDFWZYIXSHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.42, ALogP 2.96, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCC2(CC1)OCCO2
InChIKey: NZEOPECXSOYROA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.43, ALogP 3.29, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: FHEQNAQJMRIYTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.28, ALogP 1.76, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: LHCSYMUVHQPYSO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.9, ALogP 2.45, HBA 5, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ccc(-c3ccccc3)cc1)C2
InChIKey: OODCRTMCPAPUAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCCN1C(=O)CSC1=O
InChIKey: TVXNRBFBPVPZFJ-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 401.24, ALogP 1.42, HBA 6, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
InChIKey: VYJCEZBNXNZBJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.56, ALogP 3.95, HBA 9, HBD 1, PSA 89.19, QED 0.47
Compound (SMILES): CCOc1c(Cl)cc(CNCc2ccccn2)cc1OC.Cl
InChIKey: XSWGTOQAFSXJFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.79, ALogP 3.43, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIKey: FPALGZOTQIOPFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.49, ALogP 3.32, HBA 6, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QWNSATRMBUDLEJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.37, ALogP 3.14, HBA 4, HBD 1, PSA 53.01, QED 0.89
Compound (SMILES): CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: ZVLVXVRUAOCSCZ-OVCLIPMQSA-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 376.2, ALogP 4.71, HBA 4, HBD 0, PSA 75.81, QED 0.44
Compound (SMILES): Fc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: GZMQQWYPROCOSE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccco2)=N[C@H]1c1ccc(Br)cc1
InChIKey: TVVIMNIYHNPWFE-QHCPKHFHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.39, ALogP 5.19, HBA 6, HBD 1, PSA 67.07, QED 0.48