lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2nc1O)C1CCCC1
InChIKey: JHEUUNWHIUQEPS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.55, ALogP 4.03, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): CN1c2ccc(C=O)c3c(C=O)ccc(c23)N(C)C1(C)C
InChIKey: AOOHZDHSYHNXKM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.09, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: RBKZYTXTMPMNKQ-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 408.89, ALogP 4.1, HBA 6, HBD 0, PSA 65.53, QED 0.61
Compound (SMILES): Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1
InChIKey: HQAQWCLSQBFGGW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.57, ALogP 4.72, HBA 9, HBD 2, PSA 110.01, QED 0.44
Compound (SMILES): CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O
InChIKey: DOUSGGFJFBCVNW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.55, ALogP 6.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)OCO2
InChIKey: RBJSJGMEPLUKQP-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 223.23, ALogP 1.39, HBA 5, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1
InChIKey: PODWTADXQSKRMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.4, ALogP 4.15, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S
InChIKey: PFNXBVCRTDQFHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.49, ALogP 3.23, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: PKWGFGRQRBAQMM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.33, ALogP 2.21, HBA 8, HBD 2, PSA 91.85, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RXVXNNJBPJMSKS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 472.03, ALogP 2.72, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: ADYZRQHNPQJLDQ-MFMCTBQISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.62, ALogP 4.45, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(c2ccc(N(C)C)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIKey: UWOPESMDJVURSS-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 462.53, ALogP 6.08, HBA 7, HBD 1, PSA 77.1, QED 0.32
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccco1
InChIKey: BIOYSHGCYYKKQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.43, ALogP 3.42, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: XMLNZZPSRLRDKD-XFFZJAGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.4, ALogP 2.91, HBA 4, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
InChIKey: ZCJPOPBZHLUFHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 4.24, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): CCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: UTXQHIDSYXQIGY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 301.42, ALogP 2.91, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4ccco4)nn(CC(C)C)c3nc2c1
InChIKey: SRKJREUCTTVIAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.41, ALogP 4.39, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nn3c(Cc4ccccc4)nc4ccccc4c3=O)c1=O)CCCC2
InChIKey: LOTXDUWATXMTKQ-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 498.58, ALogP 3.77, HBA 7, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1
InChIKey: SVSODTYYOBUDHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.42, ALogP 4.34, HBA 4, HBD 2, PSA 49.84, QED 0.88
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: SSUYHCSWNAEDPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.57, ALogP 5.06, HBA 6, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1ccccc1C(F)(F)F
InChIKey: LNQQIKJLUNIPGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.43, ALogP 5, HBA 4, HBD 1, PSA 41.9, QED 0.58
Compound (SMILES): CCN=C(S)NNC(=O)c1csc(C(C)C)c1
InChIKey: IVVUXLXQVBICOI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 271.41, ALogP 2.41, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(/C=C1\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: HHQVEABLHVHPRA-RZTVDGLLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1
InChIKey: WDHQHGRQXAYJTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.89, ALogP 4.28, HBA 6, HBD 0, PSA 81.09, QED 0.41
Compound (SMILES): CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21
InChIKey: CEWFFVVYCPZCGO-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 422.51, ALogP 3.47, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): C=CCN1C(=O)[C@]2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-IRCUZVAFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): CCCN(CCC)C(=O)CSc1ncccc1C(=O)O
InChIKey: XLNVQDZZUQTIFJ-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 296.39, ALogP 2.52, HBA 4, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: KCGSIUAAEXGOFA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.45, ALogP 4.13, HBA 5, HBD 2, PSA 122.17, QED 0.31
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1.O=C(O)C(=O)O
InChIKey: HPXUDIALYYMYIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.44, ALogP 3.36, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N
InChIKey: WTJFDOIWADEVGX-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 317.37, ALogP 2.2, HBA 8, HBD 1, PSA 95.92, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c(Cl)c1
InChIKey: BCWXWDYQOJMTAM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.86, ALogP 3.37, HBA 7, HBD 2, PSA 105.29, QED 0.48
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2
InChIKey: NCCVFLQCHJJSCP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.35, ALogP 1.4, HBA 6, HBD 3, PSA 122.93, QED 0.72
Compound (SMILES): CCCc1nc2oc3c(NCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: RDKZWGSDKLXNQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.47, ALogP 3.58, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: GBHHCMPJPVPLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.57, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N2O1
InChIKey: YSVKZGVYOAAPJA-KWCXCCSBSA-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 321.29, ALogP 2.24, HBA 5, HBD 1, PSA 95.96, QED 0.81
Compound (SMILES): CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3
InChIKey: RUHQGRNZZQGBIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.36, ALogP 3.27, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: JISONOQMLPPUCC-FOWTUZBSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.38, ALogP 1.27, HBA 5, HBD 3, PSA 107.61, QED 0.39
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C(C)C)n2)c1
InChIKey: IXAQNYXBDVOPST-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 404.26, ALogP 4.45, HBA 5, HBD 0, PSA 72.37, QED 0.63
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1
InChIKey: QGHJGOPNFRNBTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.26, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIKey: DRIUVIBYLSWTGA-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.44, ALogP 3.93, HBA 7, HBD 2, PSA 119.8, QED 0.42
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1
InChIKey: KYUNVQCBPPRQQE-FYWRMAATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.84, ALogP 3.8, HBA 4, HBD 1, PSA 62.13, QED 0.66
Compound (SMILES): COc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIKey: SIJGYHUCFYARBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.24, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2OC)cc1
InChIKey: NCHXIBWKNWUTPD-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 327.34, ALogP 2.48, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIKey: AOIKEDOQDAKUBK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 518.59, ALogP 5.46, HBA 8, HBD 1, PSA 95.86, QED 0.23
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YWRNPRXYQPUOMP-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 422.42, ALogP 0.69, HBA 9, HBD 1, PSA 133.09, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIKey: RMQVUOBQPYXCJD-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 279.3, ALogP 4.2, HBA 4, HBD 1, PSA 68.06, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1
InChIKey: ALOCSDLDPLYPCB-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 454.62, ALogP 4.93, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)CC1
InChIKey: AHQLWEBMCWXDCA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.49, ALogP 1.58, HBA 9, HBD 0, PSA 105.82, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: AIKWXLXBZBWITR-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 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CN(C)c1ccc(C2C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3ON2c2ccccc2)cc1
InChIKey: JAFDXWVQNKUNSI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.49, ALogP 3.5, HBA 6, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LTSVDHSFOVINMV-MDZDMXLPSA-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 315.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: UJKSBOJNOHUYQE-BOPFTXTBSA-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 431.9, ALogP 3.36, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1
InChIKey: ZXOCDFHDUXLNFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.37, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2
InChIKey: WFALTGPYAOHJFZ-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.36, ALogP 3.48, HBA 4, HBD 0, PSA 49.57, QED 0.78
Compound (SMILES): Nc1c(N)c2ccccc2oc1=O
InChIKey: BBVQKTUQIJKCAD-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 176.18, ALogP 0.96, HBA 4, HBD 2, PSA 82.25, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N1CCSCC1
InChIKey: UWWBBLYLXSJASC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.47, ALogP 2.56, HBA 6, HBD 0, PSA 46.84, QED 0.84
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIKey: XYMMJFKYZSLVIM-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.73, ALogP 4.16, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1
InChIKey: YQTMWTXOXSAWJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.28, ALogP 4.17, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S
InChIKey: UXOBGYANDXUOGZ-NVNXTCNLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.46, ALogP 3.17, HBA 6, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): Clc1ccc(CSc2nnc(NC3=NCCCCC3)s2)cc1
InChIKey: LIYLCEMXTDZGNG-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 352.92, ALogP 4.87, HBA 6, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-]
InChIKey: QXGIYESQSQXDBK-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 271.34, ALogP 2, HBA 3, HBD 0, PSA 26.4, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1
InChIKey: DICBCOLAMXQRGX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.34, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccco3)nc2n1
InChIKey: JDDIHPGKBWJAST-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.39, ALogP 4.12, HBA 7, HBD 1, PSA 73.82, QED 0.59
Compound (SMILES): Fc1ccc(CNCc2ccccc2Cl)cc1.O=C(O)C(=O)O
InChIKey: MXBHBBYBJCHQKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.72, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc(=S)n1-c1ccccc1F
InChIKey: IMLWAEQEDNKOHH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 363.41, ALogP 4.38, HBA 5, HBD 2, PSA 60.05, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: DQPSJZHROBMDGZ-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 347.33, ALogP 3.26, HBA 6, HBD 2, PSA 111.96, QED 0.61
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1
InChIKey: JONLVTSQFBAJJO-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 = 38231.71 nM (pChEMBL 4.420000076293945)
Descriptors: MW 324.38, ALogP 4.54, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(Cl)cc1
InChIKey: MMZPFRDPFBXABJ-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 370.91, ALogP 4, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1
InChIKey: OXVMJLFZXOKKHR-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 369.45, ALogP 3.31, HBA 5, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): c1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: KRYHCNMBYSZHGY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.28, ALogP 2.24, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PJOXJPADFUVYQS-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 404.46, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): [O-][n+]1onc2c1CCC1N(O)CCC21O
InChIKey: NHRUBYOIJKSANM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.19, ALogP -1.09, HBA 6, HBD 2, PSA 96.67, QED 0.53
Compound (SMILES): CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: VETLJWGBGLRVCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 2.92, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: SLTJVFXKOMINPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 2.15, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1
InChIKey: MCPNFXFRQZHAHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.5, ALogP 2.89, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: JRNOQJPYZMIZOV-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.12, ALogP 5.26, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CNC(SCc1cc2c(cc1Cl)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ZYSDKWCAWCJYGL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 397.84, ALogP 1.78, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIKey: PVXFDMFLZZZFCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIKey: LURYGMRFRGRUOY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.39, ALogP 1.97, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: GOWFWFSXCXCLOM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.35, ALogP 2.29, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)C(c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: PWYDTFXSKZRRGW-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 483.53, ALogP 3.75, HBA 7, HBD 1, PSA 106.4, QED 0.32
Compound (SMILES): CCSC1=NC2(CCCCC2)Nc2sc3c(c21)CCCC3.I
InChIKey: APFKIPGQBVZYCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.53, ALogP 5.21, HBA 4, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C
InChIKey: YLODKBMOSJRQRM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.45, ALogP 3.54, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: PFKLCTGUQJLWFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.44, ALogP 4.12, HBA 7, HBD 0, PSA 87.44, QED 0.61
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21
InChIKey: YQJOIICSDOBTGW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.47, ALogP 2.67, HBA 8, HBD 1, PSA 108.09, QED 0.66
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: ASTRUPYRGLUCSI-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 362.45, ALogP 3.49, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl
InChIKey: JODIIXWJOSLNFW-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 303.81, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)o2)nc2ccccc12
InChIKey: QNUJPPMEIZVUHQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.32, ALogP 5, HBA 3, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): COc1ccc(CNC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: TVHQVHWADWPAQA-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 337.85, ALogP 5.23, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
InChIKey: QICVRXOTRQFQID-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.57, ALogP 0.49, HBA 8, HBD 0, PSA 123.91, QED 0.61
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3cccc(Br)c3)nc12
InChIKey: HFZXNGJLLMICAA-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 487.4, ALogP 5.33, HBA 4, HBD 0, PSA 49.33, QED 0.39