lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: CDZUNKJPKVRLET-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.44, ALogP 3.34, HBA 6, HBD 1, PSA 85.99, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1
InChIKey: FDPLUDGOZHRSSO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.54, ALogP 1.12, HBA 8, HBD 0, PSA 108.96, QED 0.55
Compound (SMILES): Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccccc1
InChIKey: PVJKJZYVTLWUOB-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 503.58, ALogP 4.35, HBA 5, HBD 2, PSA 108.72, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(S)=NC1(CCCC1)C2
InChIKey: YSGDHIIQUUQLIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.39, ALogP 3.25, HBA 3, HBD 1, PSA 30.82, QED 0.84
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1
InChIKey: ZVCRBIIMMNRWKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 3.03, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(SCc3nc(-c4ccc(OC)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: NBISXOSUCKEWEA-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 486.56, ALogP 5.08, HBA 10, HBD 0, PSA 100.98, QED 0.26
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: DNIYSTOLEMJBHT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.37, ALogP 2.58, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N
InChIKey: ZURROFZOBKEEGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.5, ALogP 3.67, HBA 5, HBD 0, PSA 94.19, QED 0.73
Compound (SMILES): Cc1ccc2c(C)nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc2c1
InChIKey: OCULECIKOMLOOC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.52, ALogP 3.94, HBA 10, HBD 2, PSA 109.6, QED 0.47
Compound (SMILES): N#CC1=C(SCC(=O)c2ccc(Cl)cc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: YBZOERGIPNAFGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.91, ALogP 5.82, HBA 6, HBD 1, PSA 86.59, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)nc1
InChIKey: DVKOWYTZLCHFCH-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 440.43, ALogP 3.01, HBA 8, HBD 0, PSA 75.86, QED 0.48
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccccc3)nn12
InChIKey: QPXMSMPFOPOBCW-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 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1
InChIKey: GJHXHLDGHWPLAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.54, ALogP 4.01, HBA 6, HBD 1, PSA 121.98, QED 0.5
Compound (SMILES): COc1cc(CNc2ccccc2SC)cc(OC)c1OC
InChIKey: UPUYLMIOQYRHBQ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIKey: WPJTZCLHFWRBBC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 53030 nM (pChEMBL 4.28000020980835)
Descriptors: MW 242.28, ALogP 3.52, HBA 3, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): Clc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIKey: CFGNRLRSPNPFQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.91, ALogP 5.41, HBA 6, HBD 1, PSA 72.53, QED 0.37
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)c1)c1ccccc1
InChIKey: IFOCTWWUPVOGDT-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 385.22, ALogP 4.55, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1
InChIKey: WLIAEGLNJRYXSH-AQTBWJFISA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 406.89, ALogP 5.83, HBA 4, HBD 2, PSA 62.22, QED 0.42
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O
InChIKey: SWGYXODAVHHGTG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.41, ALogP 3.06, HBA 6, HBD 1, PSA 112.86, QED 0.47
Compound (SMILES): O=C(Nc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: DGWORQSVFKHJRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.34, ALogP 2.3, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cl.c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1
InChIKey: FNTMGKZTXWKQLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)C(C)Oc2ccc(Cl)c(C)c2)cc1
InChIKey: GLYXEFARIOPJHB-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 399.94, ALogP 6.02, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc2nc(C)c(Cl)c(O)n2n1
InChIKey: IDIBGHAYQCWPEI-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.62, ALogP 1.71, HBA 4, HBD 1, PSA 50.42, QED 0.7
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12
InChIKey: DGGGQOSBUWVGLW-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 351.44, ALogP 3.59, HBA 7, HBD 0, PSA 55.55, QED 0.56
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl
InChIKey: KWRJOCXPEVTQAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.97, ALogP 2.5, HBA 6, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=NN)c1cc(OC)ccc1-2
InChIKey: PMAZADZZLLTHIC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 254.29, ALogP 2.4, HBA 4, HBD 1, PSA 56.84, QED 0.56
Compound (SMILES): O=C(O)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: IQRNRLGHLRNYJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.59, ALogP 4.77, HBA 7, HBD 2, PSA 98.91, QED 0.36
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCc1csc(Nc2ccccc2)n1
InChIKey: KFQRQELMOXVWCY-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 374.85, ALogP 4.66, HBA 6, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): Cc1cc2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2cc1C
InChIKey: VSNGKRWYXKPBID-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 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cccc(Br)c2)cc1
InChIKey: SYELQTLNOWPHEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.34, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: WMQCUQWLBIIOGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1C
InChIKey: ORXIIDGKDCBEGL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.83, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cl.O=C(NCCN1CCNCC1)c1ccccn1
InChIKey: PVZXDIMRVKGIHE-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 = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.3, ALogP -0.28, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): O=C(c1ccco1)n1c(=S)nc2ccccn21
InChIKey: OAZYEFWJQUUASI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.26, ALogP 2.15, HBA 6, HBD 0, PSA 52.44, QED 0.62
Compound (SMILES): COCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: DRBMMJVJAKJIAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.53, ALogP 2.82, HBA 9, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2
InChIKey: RWQPDHJLWOVRSO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.39, ALogP 2.48, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: IKPCUCXLWHMGPU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.87, ALogP 4.07, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: CLAYRKVILRITPE-FMIVXFBMSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 307.35, ALogP 3.68, HBA 5, HBD 1, PSA 62.39, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2N)cc1C
InChIKey: BJYKUXNBARGUMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.34, ALogP 4.64, HBA 4, HBD 1, PSA 53.07, QED 0.75
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccc(C(C)(C)C)cc1
InChIKey: FQOYXQPCBFBDFE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 291.38, ALogP 3.78, HBA 5, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: FQHGDQCBAQOOEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.24, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: MQZBASHQHDFTHV-VAWYXSNFSA-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 319.45, ALogP 4.49, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCc1cccc(OCCCCNCCCOC)c1.O=C(O)C(=O)O
InChIKey: XTNXMCFWZVLESV-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 265.4, ALogP 3.03, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): Cc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccccc1O
InChIKey: CZTCCHNUZFLRPD-QGOAFFKASA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 40730 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): CCCC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@H](C)CC[C@H]2C(=O)O1
InChIKey: DGYXEKWZWITCNQ-ZSGPHXLJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.33, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: CFTAIKMODCWZDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.46, ALogP 4.03, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1
InChIKey: FMBYJURAMZMJQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1
InChIKey: OMJJZAOJBLPRMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.51, ALogP 4.48, HBA 8, HBD 0, PSA 79.38, QED 0.27
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21.[Cl-]
InChIKey: LZYWNUKEGOEBPT-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.54, ALogP 5.36, HBA 3, HBD 0, PSA 29.12, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1
InChIKey: TYQNJGXZNGEFHV-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 330.35, ALogP 3.85, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=O)NC1CCCC1
InChIKey: TYSJVCDYOIRGSY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.1, ALogP 3.36, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: WSWJFEICCMKCOP-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 476.62, ALogP 2.12, HBA 6, HBD 0, PSA 101.79, QED 0.55
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc32)cc1
InChIKey: LWYDHIFSDUAOND-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.48, ALogP 4.25, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIKey: GCHSMGRXPPYJBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.65, ALogP 3.51, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C
InChIKey: WTJRXJLKPGKDKQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.88, ALogP 2.99, HBA 4, HBD 2, PSA 99.34, QED 0.76
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: XDTVKLGGNGEFCO-NPZNXQLHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.53, ALogP 3.94, HBA 6, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c(OC)c1
InChIKey: LHCDSAKFDXJKMH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): CCN(CC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: SLJHPRHZGKPJBE-SSZFMOIBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.37, ALogP 3.37, HBA 4, HBD 0, PSA 49.05, QED 0.81
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: WEDRYHUOBLBFGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.39, ALogP 1.7, HBA 8, HBD 0, PSA 78.2, QED 0.53
Compound (SMILES): CNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MRLFYPMAPNGUIL-NNHNJENNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.49, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: IGJANQFWOKKREA-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 406.53, ALogP 2.08, HBA 5, HBD 2, PSA 88.23, QED 0.46
Compound (SMILES): COC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O
InChIKey: DMRVKMDMEMTDRX-FQNRMIAFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 305.33, ALogP 1.91, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1
InChIKey: UZMDHQWSNYPCBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 3.04, HBA 3, HBD 1, PSA 66.02, QED 0.93
Compound (SMILES): CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: IXXWYVBNIBPYDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 356.49, ALogP 3.44, HBA 7, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: KVEBBIAYUFQONV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 286.36, ALogP 2.81, HBA 5, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): Br.CC(C)(C)c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: FWNBMTIIZQMPCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.45, ALogP 4.57, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(-n3ccnc3)cc(C)nc21
InChIKey: IACDYHNQDSWQMM-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 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1
InChIKey: IXWXKNCTHPRSHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): COc1ccc(OC)c(C(=O)c2coc3ccc(O)cc23)c1
InChIKey: ZZXSSXYHBWCWGF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.29, ALogP 3.39, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C
InChIKey: FRBPMCJBOQULJX-ZROIWOOFSA-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 229.32, ALogP 3.2, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Clc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: XDNHNADKPCWVDT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cc(C)nc(-c3ccccn3)n2)cc1
InChIKey: VFRVPSXUIPASJT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.4, ALogP 4.31, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: TXPHORZRPXNFCG-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.38, ALogP 4.77, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1
InChIKey: MRDDAXIADLDKAK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.41, ALogP 3.74, HBA 6, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CCCCC(CC)CNC(=O)c1cccs1
InChIKey: SCXLTPDPNIQTIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.38, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)c1ccc(C(C)(C)c2ccc(C(C)=O)s2)s1
InChIKey: SVGCMFAUEMNOAD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.43, ALogP 4.54, HBA 4, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
InChIKey: MOGWDYXRKFQPLL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.5, ALogP 3.37, HBA 8, HBD 2, PSA 114.73, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\CN(CC)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O.Cl
InChIKey: ARJYJPDQTIOPRA-BYCVLTJGSA-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 423.51, ALogP 4.27, HBA 6, HBD 2, PSA 79.23, QED 0.65
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1
InChIKey: CFLADZORJGNLHF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.43, ALogP 2.8, HBA 8, HBD 2, PSA 110.64, QED 0.42
Compound (SMILES): C=CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1.O=C(O)C(=O)O
InChIKey: KOSFQWYHWPBQRU-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 350.46, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S
InChIKey: LNNGNZRVIUXLFO-POHAHGRESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl
InChIKey: VZQARNDJLLWXGL-ONECEPMTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC1CN(CC(O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC(C)O1.Cl
InChIKey: KTEHEGYQSPUAOW-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 424.37, ALogP 4.57, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: OGEKKZUVRQPMJZ-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 470.55, ALogP 3.2, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1
InChIKey: CFOYBMUYCBSDAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 preincubated for 1 hr followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.04, ALogP 4.99, HBA 5, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: SRCCUAUFCFBBMK-REKHPNNJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 582.74, ALogP 6.17, HBA 8, HBD 1, PSA 96.84, QED 0.1
Compound (SMILES): CC1CC(C)(C)N(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc21
InChIKey: CWSYWHROEIWHNI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 5.69, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KXDJVDYBKKOCNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.38, ALogP 3.99, HBA 8, HBD 1, PSA 74.09, QED 0.37
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C
InChIKey: KWKYFQMJGFPMTR-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 345.35, ALogP 3.56, HBA 4, HBD 2, PSA 62.19, QED 0.76
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIKey: CQTRKDFIQFOAQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.42, ALogP 5.06, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: QYROMSWMJQHODQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 4.77, HBA 5, HBD 0, PSA 66.89, QED 0.5
Compound (SMILES): CC1SC(NN=C2CCC(C(C)(C)C)CC2)=NC1=O
InChIKey: YJLMSRYZGDQCKW-WJDWOHSUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.42, ALogP 3.19, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIKey: NFGRNADOIZUJGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.14, ALogP 3.77, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3)c21
InChIKey: FWHLVHFWWWVAPQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 493.42, ALogP 3.88, HBA 4, HBD 0, PSA 74.76, QED 0.61