lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: DTSWECZIQSCKFV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.54, ALogP 2.86, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCCCCC1
InChIKey: VUBJLUZSJQDJIS-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 284.4, ALogP 3.89, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): N#Cc1cc(NC(=O)c2ccc(F)cc2)c(O)n2c1nc1ccccc12
InChIKey: NFNYXVPXGIRBJK-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 346.32, ALogP 3.46, HBA 5, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1
InChIKey: JGLZAGGMZRVTFO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.44, ALogP 3.65, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: IMUBUWNBRXCYII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.87, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1
InChIKey: ZBFXLZDNIHCWIK-NYYWCZLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.37, ALogP 3.89, HBA 3, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): Oc1ncc(I)cc1I
InChIKey: JYLBTESOPCUQIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.89, ALogP 2, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccc(F)cc1
InChIKey: XLLFVULPPOKHKG-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.25, ALogP 2.75, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2F)c2nc(-c3ccco3)c(C#N)c(=O)n12
InChIKey: JQJPZAGHIRJXIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.33, ALogP 2.33, HBA 9, HBD 0, PSA 115.42, QED 0.49
Compound (SMILES): Fc1ccccc1N=C(S)Nc1cccc2cnccc12
InChIKey: FIAYSJZBDFGGLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.42
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2n1
InChIKey: ZTRKDZCGXASXFH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 436.36, ALogP 4.36, HBA 4, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: OIDIJSQQJYCMLX-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 360.41, ALogP 1.16, HBA 6, HBD 2, PSA 97.63, QED 0.79
Compound (SMILES): CCN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1
InChIKey: IBAJVZQIEQKVFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.54, ALogP 4.14, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: UVHLQWXLRDUTOQ-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 330.82, ALogP 3.22, HBA 6, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): O=C(O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1
InChIKey: GXKIHCANXYMZKT-WBMJQRKESA-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 336.34, ALogP 2, HBA 6, HBD 2, PSA 94.45, QED 0.74
Compound (SMILES): O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2
InChIKey: CWSUGFSITARRHX-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.87, ALogP 3.48, HBA 6, HBD 2, PSA 97.36, QED 0.79
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1ccccc1F
InChIKey: KFWSTQQMRALWSX-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 326.33, ALogP 2.64, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): Cc1ccccc1CNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: GLSAHLIHFPLYJF-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 432.48, ALogP 3.86, HBA 5, HBD 3, PSA 127.36, QED 0.35
Compound (SMILES): O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: DHMLZQFVEWWSAR-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 493.61, ALogP 3.06, HBA 7, HBD 1, PSA 95.5, QED 0.44
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1
InChIKey: VROWUEJDWYJELA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.36, ALogP 1.8, HBA 8, HBD 1, PSA 98.48, QED 0.69
Compound (SMILES): c1ccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)nc1
InChIKey: FWSZKWIFPQBSHK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.45, ALogP 3.15, HBA 6, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Br)o1
InChIKey: BXYGWKARWLDVDP-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 418.28, ALogP 4.08, HBA 7, HBD 1, PSA 85.32, QED 0.54
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O
InChIKey: PBVFOYPEHFZQLC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.58, ALogP 2.13, HBA 9, HBD 2, PSA 131.38, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc(O)c(OC)c2)C2=C(O)CCCC2=N1
InChIKey: XHGRSUJZNAODJS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.6, ALogP 5.6, HBA 7, HBD 3, PSA 114.94, QED 0.47
Compound (SMILES): Cc1ccc(F)c([C@H]2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)c1
InChIKey: JKQUHEGFTUFCCP-RHMNNOFSSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 411.52, ALogP 6.19, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1
InChIKey: LEQUEJFLXTZREZ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.44, ALogP 4.57, HBA 4, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1O
InChIKey: GCYUFUYBMMTSDV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.65, ALogP 4, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: GDLQBORHOHIEER-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.95, ALogP 4.74, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): CCC(C)n1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: OYQKSESMHSMUDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.47, ALogP 2.58, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1
InChIKey: VDUUMTSSSCKCBH-VMPITWQZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 404.93, ALogP 5.79, HBA 5, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): COc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RMTLBDRHEDECID-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.45, ALogP 7.3, HBA 5, HBD 1, PSA 56.79, QED 0.26
Compound (SMILES): O=C(NCC1CCCO1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2
InChIKey: HPKDGRQQSDMWPV-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 412.39, ALogP 3.59, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): CCn1nc(C)c(Br)c1Nc1ccc(Br)cc1
InChIKey: JJIJDJSOZRLHRP-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 359.07, ALogP 4.48, HBA 3, HBD 1, PSA 29.85, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)C(C)C)CC2)cc1
InChIKey: IOJMGRLKMSSKAC-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.59, ALogP 4.48, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1
InChIKey: BULATHOVPDTYDN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.81, ALogP 4.92, HBA 5, HBD 0, PSA 78.03, QED 0.37
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12
InChIKey: NENBDFQKXWUNCK-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 386.83, ALogP 4.66, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: FZKUOMRMOTVWDP-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 439.56, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCc1nc(C)cc2c1sc1ccccc12.Cl
InChIKey: KKVSKEPQZIWGBB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91234 nM (pChEMBL 4.039999961853027)
Descriptors: MW 227.33, ALogP 4.32, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1
InChIKey: YVYOZXGSZFTROM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.41, ALogP 3.92, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): Cc1ccc(NC(S)=NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: AQPLGRYVAWVUSY-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.54, ALogP 4.53, HBA 2, HBD 2, PSA 70.89, QED 0.38
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCN(c4cccc(C)n4)CC3)c(C)c2c1
InChIKey: ZNBCODPCHFLMEJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.88, ALogP 4.37, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: NNYIRRPJSCIWFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.29, ALogP 3.73, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): c1coc(-c2nc3nc4ccccc4nc3n2CC2CCCO2)c1
InChIKey: CJYOGHXSGNXVLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 3.42, HBA 6, HBD 0, PSA 65.97, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Nc2cccs2)cc1Cl
InChIKey: HTDANJHFONQUSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.75, ALogP 4.05, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C(=O)Nc1ccccc1
InChIKey: BDNWBWVHRQQBLX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.57, ALogP 6.09, HBA 4, HBD 2, PSA 88.41, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc2ccccc2n1
InChIKey: ACLFXSMGWFAOEC-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 350.32, ALogP 5.31, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): COc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIKey: XEYYKRJBLPXUCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.54, ALogP 4.97, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ARPHYQWAPFMEEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 1, PSA 104.28, QED 0.37
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: FEQIVHMIQBNQLA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.47, ALogP 3.97, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO
InChIKey: ZQRCXNHLRBVBKW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 3.02, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC(C)C2)n1
InChIKey: TUKJUCZAFDTDPZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 2.26, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): S=P(c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1
InChIKey: JMNFBIMCEXHRLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.59, ALogP 0.96, HBA 7, HBD 0, PSA 49.88, QED 0.57
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=C(C)C12C#N
InChIKey: LAPWMKGSGLMNJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.6, ALogP 4.18, HBA 7, HBD 2, PSA 97.99, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)cc1
InChIKey: LURDUAFSSUXPOZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.43, ALogP 1.87, HBA 8, HBD 0, PSA 78.2, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2cnco2)cc1)c1ccccc1
InChIKey: KCFZUNVAXAAJDD-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 264.28, ALogP 3.59, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Clc1ccc(CSc2nnc(CNc3cccc(Cl)c3)o2)cc1
InChIKey: OPUOQEYJBZDOGS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.27, ALogP 5.28, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCc2ccccc2C1
InChIKey: WFKGXBACIBJEDN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.28, ALogP 3.26, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ocnc2C)cc1Cl
InChIKey: GOGJRFNEEFBJIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.69, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): C/C(=C\c1ccc(C)o1)C(=O)c1c(C)cc(C)nc1O
InChIKey: UCACRQYJGMJGQP-CSKARUKUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 3.59, HBA 4, HBD 1, PSA 63.33, QED 0.68
Compound (SMILES): c1ccc2cc(OCc3nc4ccccc4[nH]3)ccc2c1
InChIKey: IOENYQZRXBUTBA-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 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2
InChIKey: GIJFMVRFLAXIGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 3.35, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccc(O)cc3)c[nH]c12
InChIKey: JXTNQLXAUDJOOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 3.48, HBA 4, HBD 2, PSA 79.39, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: PEDHNMAEKIYFBO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.3, ALogP 2.47, HBA 5, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: LEJROLSLSCHSRL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.49, ALogP 4.36, HBA 6, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CCC3)cc1
InChIKey: CDRIVDZETXIUJQ-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 344.42, ALogP 4.05, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): CC1CCCCN1C(S)=NCCc1ccccc1
InChIKey: BGACHBUKILWTGD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.42, ALogP 3.39, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): CCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: FOGPBPZBSDWUEO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.56, ALogP 6.18, HBA 5, HBD 2, PSA 77.82, QED 0.23
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)C(C)C)o2)c1
InChIKey: RGDCZUPWJNPUOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 2.34, HBA 5, HBD 1, PSA 77.25, QED 0.91
Compound (SMILES): CCC(C)N(C)C1CCN(C(S)=Nc2cccc(SC)c2)CC1
InChIKey: WMTBKWOPUORVIQ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 351.59, ALogP 4.52, HBA 3, HBD 1, PSA 18.84, QED 0.36
Compound (SMILES): Cc1csc(NC(=O)CSCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: LEQFDVXRABXIMC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 4.09, HBA 6, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1
InChIKey: YVAABBIEUQFOLE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.31, ALogP 4.34, HBA 4, HBD 1, PSA 68.27, QED 0.61
Compound (SMILES): Sc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1
InChIKey: PNZIQKJZJWTJQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.82, ALogP 3, HBA 7, HBD 1, PSA 61.42, QED 0.58
Compound (SMILES): COc1ccc(-c2oc(NC(=O)c3ccc(C)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: VJEAXEVRTVZQCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 6.06, HBA 5, HBD 1, PSA 84.49, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)CCCC2=O)c1
InChIKey: DZTIFIPDMRZPIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.43, ALogP 1.81, HBA 6, HBD 1, PSA 95.91, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: MOFAMJXIVKIAHW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.54, ALogP 4.03, HBA 5, HBD 0, PSA 56.47, QED 0.56
Compound (SMILES): Sc1nc(-c2ccccc2)nc2ccccc12
InChIKey: GJELWRJKAIJFJN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.32, ALogP 3.59, HBA 3, HBD 1, PSA 25.78, QED 0.52
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QJGUTMFKTDMGKB-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 389.43, ALogP 2.56, HBA 6, HBD 0, PSA 82.14, QED 0.73
Compound (SMILES): Cc1cc(C)n(CCOC(=O)C2C(C=C(Cl)Cl)C2(C)C)n1
InChIKey: DHKMJAHFQFYQLM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 331.24, ALogP 3.63, HBA 4, HBD 0, PSA 44.12, QED 0.77
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2C3C=CC(O3)C2C(=O)NCc2ccco2)c1
InChIKey: YNYNFYUQBFGBCL-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 426.47, ALogP 2.9, HBA 6, HBD 2, PSA 99.03, QED 0.6
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(CSc2ccccc2)cc1C
InChIKey: XNVHJYWDQMUUDJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.51, ALogP 5.31, HBA 4, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PLPHEDJTWDJYOJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 307.31, ALogP 0.81, HBA 6, HBD 0, PSA 92.99, QED 0.46
Compound (SMILES): CCn1ncc(N=C(S)Nc2ccc3c(c2)OCO3)c1C(N)=O
InChIKey: IPNXKZPQKGAOKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.37, ALogP 1.76, HBA 6, HBD 3, PSA 103.76, QED 0.45
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1ccc(N2CCOCC2)cc1
InChIKey: FRUKUQAGXYJKPG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.47, ALogP 3.2, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)CSc2nc(O)c3oc4ccccc4c3n2)c1
InChIKey: IKBORZTYYQQEMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.41, ALogP 3.82, HBA 7, HBD 2, PSA 97.48, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC
InChIKey: GZUGWGQRRGTKKN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.44, ALogP 2.25, HBA 9, HBD 1, PSA 122.74, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)NCC2COc3ccccc3O2)o1
InChIKey: BMDUNLDUEMNPMW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.32, ALogP 2.41, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1NCCc1ccccc1
InChIKey: HMGZJRZSLCXSOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.35, ALogP 3.92, HBA 5, HBD 1, PSA 71.08, QED 0.71