lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1
InChIKey: DTNGOOWJNIGQRP-VMPITWQZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.7, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): Cc1nc2nc(C)c(CCC(=O)O)c(C)n2n1
InChIKey: MKEJYGMTOSXNLM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 234.26, ALogP 1.07, HBA 5, HBD 1, PSA 80.38, QED 0.86
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc2c(s1)CCc1ccccc1-2
InChIKey: MSZHWSZEORFAGQ-QXMHVHEDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.79, ALogP 3.94, HBA 4, HBD 1, PSA 56.91, QED 0.52
Compound (SMILES): CCOn1c(SCC)nc2ccccc2c1=O
InChIKey: ZVWNCGAPMWMZPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.32, ALogP 1.96, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1
InChIKey: GIKHIJAMYRIXKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.45, ALogP 2.76, HBA 7, HBD 1, PSA 81.01, QED 0.78
Compound (SMILES): COc1ccc(C(=O)OCCNC(=O)c2ccncc2)cc1OC
InChIKey: ACZGUSPFANGTDL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.34, ALogP 1.69, HBA 6, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): Cc1cc2oc(=O)cc(Cn3nnc(-c4ccc(Cl)cc4)n3)c2cc1C(C)C
InChIKey: YRCGLZMXCQYUJB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.86, ALogP 4.58, HBA 6, HBD 0, PSA 73.81, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C2CC(c3ccccc3Cl)=NO2)cc1
InChIKey: FGIWMLFGLJNHEY-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 330.77, ALogP 3.48, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZKGBVYYMEQRBGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.5, ALogP 3.01, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)n3cccn3)c2c1
InChIKey: NZFOHRMWBJBCED-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 328.38, ALogP 3.8, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): Nc1cc(Br)c(N)c(Br)c1
InChIKey: NIXNGYGWQMXMCA-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 265.94, ALogP 2.38, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: IIZSMPAYISCGST-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCc1n[nH]c(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C
InChIKey: URPPTEFPNOTYEE-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 377.44, ALogP 3.02, HBA 3, HBD 2, PSA 69.22, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCC1CCCO1
InChIKey: OHVBKBWUNGAJSW-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 424.5, ALogP 2, HBA 7, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): CCCCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: FHJIRSMZBHAGAD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.77, ALogP 3.04, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=NCCc3ccccc3)CC2)cc1
InChIKey: CEDRKGSBPOETMZ-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 454.55, ALogP 2.08, HBA 5, HBD 2, PSA 91.31, QED 0.24
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: VLQLCRVTTSCBBQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.39, ALogP 5.03, HBA 5, HBD 1, PSA 69.8, QED 0.5
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1nnc(C2CC2)s1
InChIKey: LUNFUYBGEKBARR-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 283.74, ALogP 2.05, HBA 6, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): Cc1cc(N(C)C)c(C#N)c(N2CCOCC2)n1
InChIKey: MJLFWMQXQFGEIQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.31, ALogP 1.16, HBA 5, HBD 0, PSA 52.39, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O
InChIKey: FUGPIJDGQLOCND-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 298.36, ALogP 1.01, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): Cc1cc(C)n(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)n1
InChIKey: WZHXRDJWOASODR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.34, ALogP 2.34, HBA 7, HBD 0, PSA 95.85, QED 0.62
Compound (SMILES): O=C(CCC1COc2ccccc2O1)Nc1ccccn1
InChIKey: XTAZPMVNCXKIQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.31, ALogP 2.64, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Cc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1
InChIKey: HELKTKKWHUHRBQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.33, ALogP 4.65, HBA 4, HBD 0, PSA 56.14, QED 0.62
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)nc(SCC(=O)c2ccccc2)n1
InChIKey: SOHQSTGLORBSSF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 4.74, HBA 6, HBD 0, PSA 59.92, QED 0.24
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2cc(OC)ccc2OC)nc2ccccc12
InChIKey: SEHTZVNDPIZWRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 4.49, HBA 7, HBD 1, PSA 62.06, QED 0.51
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cc(Br)ccc1Cl)C2=O
InChIKey: LVLWIIQGCKVQCF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.6, ALogP 3.12, HBA 4, HBD 1, PSA 80.47, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccco2)cc1
InChIKey: UTCZVKAVJWCEAK-XYOKQWHBSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.37, ALogP 2.99, HBA 6, HBD 1, PSA 68.54, QED 0.4
Compound (SMILES): COC(=O)CSc1nc(N)c2c3c(sc2n1)C(c1ccccc1)SC(c1ccccc1)C3
InChIKey: LTUBZXHKUVACMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.65, ALogP 5.66, HBA 8, HBD 1, PSA 78.1, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(N2CC=C(c3ccccc3)CC2)nc1)N1CCCC1
InChIKey: HDMHDEVSNZAQNG-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 369.49, ALogP 3.16, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CCCCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1
InChIKey: OITFOAUPIBEFOD-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 293.76, ALogP 2.31, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): O=C(C(Cl)c1ccccc1)N1CCCC1
InChIKey: NNMHHCBBUPWNDO-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 223.7, ALogP 2.59, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIKey: MJQDYNUMIKBFJM-NTUHNPAUSA-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 364.36, ALogP 3.86, HBA 6, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1
InChIKey: VNBISBHCJDXSMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): O=C(COc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: MNJRSZOZMGCUMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.03, ALogP 5.56, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1
InChIKey: KOJQBMJLKZBPFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 3.23, HBA 7, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CC1=C(C(=O)N2CCCCC2)C(c2cccs2)C2=C(O)CCCC2=N1
InChIKey: QJAWLVVWBYSUSM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.49, ALogP 4.57, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1cccnc1
InChIKey: AZUONXLTKCRCBR-GDNBJRDFSA-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 430.49, ALogP 2.27, HBA 6, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): CC(C)C(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12
InChIKey: ZKWVZISPGVQFQL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.38, ALogP 4.4, HBA 3, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): CC(Sc1nc2ccccc2n1C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: XSELCLSEXQTJJN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.52, ALogP 3.53, HBA 6, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): C=CCN(C(=O)Cc1cccs1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: NBJDCZIVKTUUHZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.57, ALogP 4.04, HBA 6, HBD 0, PSA 67.34, QED 0.54
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)c1ccc(Cl)cc1
InChIKey: WAFQNHVQXNYWSJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.88, ALogP 3.69, HBA 7, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): Nc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1
InChIKey: SCTXJDJIWSIBEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 2.77, HBA 4, HBD 2, PSA 78.92, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: BHNJTAMBLQTEQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.35, ALogP 3.34, HBA 5, HBD 1, PSA 72.31, QED 0.78
Compound (SMILES): Cc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1.Cl
InChIKey: QIRHCEOSWRZXKS-HRNDJLQDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.81, ALogP 3.59, HBA 4, HBD 2, PSA 77.82, QED 0.91
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1
InChIKey: SVTRRWAKUXPVRL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.51, ALogP 3.81, HBA 8, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): COc1ccc2no[n+]([O-])c2c1
InChIKey: XCWFKHHSXPIDHN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 166.14, ALogP 0.47, HBA 4, HBD 0, PSA 62.2, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(Br)cc2)n1C
InChIKey: VNSLARAHMLSHGX-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 459.37, ALogP 4.04, HBA 6, HBD 1, PSA 76.88, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1F)NCC(=O)Nc1ccccc1Br
InChIKey: BIXHHFIJOXYXPB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.2, ALogP 2.89, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C
InChIKey: ORJXVPBVCDSVIH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.46, ALogP 3.36, HBA 5, HBD 1, PSA 65.26, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: XIOUMKTZXVWOPP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.51, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1
InChIKey: UBKVGMKTRIFDBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 3.98, HBA 5, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: PBSUICBBPYGUKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIKey: YRXURQGKCMPUKB-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 352.39, ALogP 2.24, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1
InChIKey: ZJQXFBWWIBAHTR-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 270.33, ALogP 3.02, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccnc1
InChIKey: SVUQGEJPOPJLMY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 457.48, ALogP 2.5, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(CSc3ccc(C)cc3)c12
InChIKey: GBUNWVBMRVHEFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.52, ALogP 2.98, HBA 6, HBD 2, PSA 108.03, QED 0.75
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CSCc2cccc(Cl)c2)o1
InChIKey: ROIFNJOAZXPPKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.9, ALogP 5.03, HBA 5, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): CC1CN(C(=O)c2cc(F)c(F)cc2Cl)CC(C)O1
InChIKey: KYLLOAGEXHTFRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.71, ALogP 2.87, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(N3CCNCC3)nc(N3CCOCC3)n2)cc1
InChIKey: VWXIJCRXGJVNDM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.42, ALogP 0.86, HBA 8, HBD 2, PSA 78.44, QED 0.85
Compound (SMILES): CCOC(=O)CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1C(C)=O
InChIKey: STTFMIKZFVMWJL-OVCLIPMQSA-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 399.43, ALogP 1.65, HBA 9, HBD 0, PSA 106.75, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C)cn2)cc1-n1cnnn1
InChIKey: HZYHVMZYYJOKAC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.31, ALogP 1.02, HBA 8, HBD 1, PSA 107.71, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc(OC)c1OC
InChIKey: DENZUNGSDQEMFB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.84, ALogP 2.89, HBA 6, HBD 2, PSA 81.71, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(O)nn2)cc1OC
InChIKey: YDZTVAQGEFJYMR-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 303.32, ALogP 1.17, HBA 6, HBD 2, PSA 93.57, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: WBYSBLWOYOWNTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.25, ALogP 2.74, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1C
InChIKey: BGFCJFGKJAYWPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.41, ALogP 3.08, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21
InChIKey: AUNAKSYUWPTWJD-YPKPFQOOSA-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 280.33, ALogP 1.65, HBA 4, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): COCc1nc2ccccc2n1Cc1ccccc1C
InChIKey: NJZYEGJDMLYEAY-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 266.34, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1
InChIKey: XNMGFLPANXTEIP-AEFFLSMTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.44, ALogP 2.35, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CC(c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)n1Cc1ccccc1)N(C)C
InChIKey: CNHNYFWGNGJGKS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 3.73, HBA 8, HBD 1, PSA 106.19, QED 0.3
Compound (SMILES): Cc1ccc2sc3ccc(NC(=O)c4ccccc4Cl)cc3c(=O)c2c1
InChIKey: GSMNZUUOWHOTGB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.87, ALogP 5.63, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): C=CCn1c(S)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
InChIKey: KUNZSKMULZUYQP-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 393.3, ALogP 3.94, HBA 6, HBD 1, PSA 52.71, QED 0.53
Compound (SMILES): Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1
InChIKey: PBBLFOKPRRGAMS-MDZDMXLPSA-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 292.34, ALogP 4.25, HBA 3, HBD 0, PSA 48.07, QED 0.53
Compound (SMILES): CCOc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1
InChIKey: AVZAYWSKGKRFEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.58, ALogP 2.31, HBA 11, HBD 2, PSA 119.47, QED 0.39
Compound (SMILES): CC1CCN(C(=O)CSCC(=O)O)CC1
InChIKey: PYMSAOVFQJDATH-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 231.32, ALogP 1.06, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: RZCUTMNPKUGACX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.99, ALogP 2.06, HBA 5, HBD 2, PSA 112.65, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCC(O)CNC(C)(C)C)c1.Cl
InChIKey: NJTAWLWMKGHDMQ-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 282.34, ALogP 2.03, HBA 5, HBD 2, PSA 84.63, QED 0.62
Compound (SMILES): COc1cc2nc(C3CC3)n(NC(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC
InChIKey: WUBSCAIZXLESNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.83, ALogP 3.33, HBA 6, HBD 1, PSA 82.45, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1
InChIKey: XTUKMFYZPNIPPR-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 388.41, ALogP 1.73, HBA 7, HBD 2, PSA 131.26, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2C)C(C)C1.O=C(O)C(=O)O
InChIKey: XJAAHTCRQWJAKO-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 428.57, ALogP 2.49, HBA 6, HBD 2, PSA 65.4, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1OC
InChIKey: XGJGTJDVZIDQBJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(Cc2cc(C)ccc2C)c1N
InChIKey: JKQXLGBQMNCNSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.44, ALogP 3.09, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)Cc2cccs2)s1
InChIKey: JGILGJKPTHWVNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.34, ALogP 2.69, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2
InChIKey: QNHVZYVOBJBXLV-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 281.36, ALogP 3.37, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LSPXELCXNCFDKU-NTUHNPAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): O=C(C1CCC(CNc2nc(S)nc3ccccc23)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XADUMUAXLUEDQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.63, ALogP 4.62, HBA 6, HBD 2, PSA 61.36, QED 0.41
Compound (SMILES): Clc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: NNEPHBIYRFVPDJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CCc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: NQGCSRDIZRINOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 2.94, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(N2C(=O)CC2(/C=C/c2ccccc2OC)C(=O)NC2CCCC2)cc1
InChIKey: CRPSIHSOCJNQRJ-FOCLMDBBSA-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 420.51, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): Br.NC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: ZLDWIJGWTRJKKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.29, ALogP 1.22, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): Cn1c(S)nnc1CNS(=O)(=O)c1ccc(F)cc1
InChIKey: QPCMJLBRIAHJMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 0.72, HBA 6, HBD 2, PSA 76.88, QED 0.82
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1.[Br-]
InChIKey: BCXCHEAFASGZJO-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.43, ALogP 3.7, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: QQXQDPNDCHIKLB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.46, ALogP 4.22, HBA 4, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): O=C(CCC1CCCC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: VCZOKHHOLALNHK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.4, ALogP 2.04, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1
InChIKey: AWNGYVUGNWOEDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.16, HBA 5, HBD 1, PSA 73.47, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)nc(S)n1c3ccccc3nc21
InChIKey: QYJWKZILKVHCOR-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 482.61, ALogP 3.88, HBA 7, HBD 2, PSA 65.77, QED 0.29