lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(c2cccnc2)c2nnnn2C2CCCCC2)CC1
InChIKey: XJYRYUOGCGZHDF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.01, ALogP 4.45, HBA 7, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): COc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc1
InChIKey: FULYLZURNKXGCN-DHZHZOJOSA-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 320.35, ALogP 3.01, HBA 6, HBD 2, PSA 94.15, QED 0.77
Compound (SMILES): Oc1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)nc2ccccc12
InChIKey: OXWMPKCQMXYBPV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.48, ALogP 5.27, HBA 7, HBD 1, PSA 76.97, QED 0.37
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C
InChIKey: DGUDBCFTSJGFGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 375.38, ALogP 3.71, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: QQGIVLPDOUVZRN-GZTJUZNOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 2.48, HBA 6, HBD 1, PSA 97.71, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1F
InChIKey: YKRLXUJRDVVHLR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.34, ALogP 3.93, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1ccc(C)c2c(SC(C)C(=O)NCc3ccco3)nc(-c3ccccc3)nc12
InChIKey: QUPGYYVWDDAGDV-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.53, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): O=C(NCCOc1ccc(F)cc1)c1ccccc1SCc1ccccc1
InChIKey: WSZYPQKVIRJAOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.47, ALogP 4.93, HBA 3, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: SRHVSXOYQOVQLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.5, ALogP 5.22, HBA 6, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): NC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1Cc1ccccc1
InChIKey: LCIKHEUCAFPQSV-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.56, ALogP 3.83, HBA 8, HBD 2, PSA 98.72, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: PTBBCZNSTUJKDG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.44, ALogP 1.18, HBA 3, HBD 0, PSA 60.93, QED 0.83
Compound (SMILES): COc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIKey: NETXAUJXYLGNPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.44, ALogP 2.83, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1
InChIKey: OMIFALZEMXWVJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.36, ALogP 4.06, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1ccccc1
InChIKey: HIXMLAOMOWYBAW-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 322.41, ALogP 3.11, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: JJTISAXDTGNCMY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 261.32, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: BHRDJGZWRNNORC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.02, ALogP 5.33, HBA 7, HBD 0, PSA 59.73, QED 0.38
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: BQSNEJBWKGQQBE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.71, ALogP 2.6, HBA 5, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CC1(C)CC(=O)C(Sc2ccccc2C(=O)O)=C(O)C1
InChIKey: FEDZUMAPIQOOTL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 3.64, HBA 4, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: QXIHUBWNLRPDRU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.65, ALogP 3.34, HBA 7, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIKey: MEILAUMSWBIUQG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 368.48, ALogP 2.15, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1
InChIKey: RRSXKQQQHALWBX-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.77, ALogP 3.65, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CNc1ccccc(C(=O)/C=C/c2ccccc2OC)c1=O
InChIKey: VCRCMBDSDSYJIU-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIKey: MFLOOZLIIRLPET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 2.19, HBA 6, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccccc1
InChIKey: ZVHYMGOHRJWSMZ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 339.46, ALogP 3.8, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: SJNQUKBNTOPTMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.23, ALogP 5.48, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1
InChIKey: DKWRYMXIZKQQAX-ZACQAIPSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.36, ALogP 3.19, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): CC(=O)N1CCCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1
InChIKey: SZVUNSVDXXDZIZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.54, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C
InChIKey: BTYRGCITZRELSG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.6, ALogP 2.8, HBA 6, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: YVZRFINNIQZJNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.36, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CC(=NC(S)=Nc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: LWZIJQFTNZJZDM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.47, ALogP 3.31, HBA 3, HBD 2, PSA 70.89, QED 0.51
Compound (SMILES): CCOc1ccc(C(C)NC(=O)C2CCCC2)cc1
InChIKey: PGIDAWQMAJOYQJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.36, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCCC(CC)CNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: QUGWPQDILZTLSE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.55, ALogP 2.64, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccnc1
InChIKey: JKQLMHNTJGZAOY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.47, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): Cc1ccc(C(CC(=O)N2CCOCC2)c2ccco2)cc1
InChIKey: AFBWAJQRQKNZTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 2.97, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): CC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIKey: XHTBHDMKIJBMQF-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 358.49, ALogP 4.33, HBA 6, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): O=C(COc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IAEUUIIOQSRASQ-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 452.92, ALogP 1.8, HBA 6, HBD 0, PSA 93.22, QED 0.59
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3c(sc4ccc([N+](=O)[O-])cc43)c2=O)CC1.Cl
InChIKey: WJOSFGIRRMQGLL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 418.54, ALogP 4.3, HBA 7, HBD 1, PSA 84.17, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccccc2C)CC1
InChIKey: PIEWWGWNQPJQND-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.37, ALogP 2.77, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccccc3Cl)c(-c3ccccc3)nn2C)cc1
InChIKey: UVQZFHVAMQUUQT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.97, ALogP 5.24, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): CCC(C)Sc1nc(O)c(Cc2ccccc2)c(O)n1
InChIKey: VSOQEZYVFSTVEH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.39, ALogP 3.37, HBA 5, HBD 2, PSA 66.24, QED 0.65
Compound (SMILES): Cc1occc1-c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C
InChIKey: PDZGHAIQPMKFEQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.3, ALogP 3.45, HBA 8, HBD 0, PSA 78.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Br)cc2)CCCC1
InChIKey: HFHNCUQSNIZPED-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 477.36, ALogP 6.41, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1F)N1CCC2(CC1)OCCO2
InChIKey: FVUQDSHWUHTKPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.4, ALogP 3.28, HBA 5, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): CC(C)CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIKey: QTOBZGFDXQCHKC-GHRIWEEISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7185.96 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.47, ALogP 4.46, HBA 5, HBD 1, PSA 81.42, QED 0.66
Compound (SMILES): O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCS(=O)(=O)C1
InChIKey: MHGBQHVOWZEXKW-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 419.55, ALogP 2.75, HBA 7, HBD 1, PSA 89.02, QED 0.51
Compound (SMILES): CN(C)CCCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: AFKNMFXTZTZWHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.61, ALogP 4.33, HBA 6, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CC(C)(C)N=C(S)NC(C)(C)C
InChIKey: LTMHEXFMSAISLN-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 188.34, ALogP 2.46, HBA 1, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: CIANXVQOCGMLEX-GDGARQCUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.48, ALogP 3.45, HBA 9, HBD 1, PSA 117.55, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc(OC)cc1
InChIKey: MYLLHPVLIARBIU-DTQAZKPQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.45, ALogP 5.36, HBA 7, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccc1
InChIKey: QAULMMQJSSNIPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.44, ALogP 2.91, HBA 6, HBD 1, PSA 83.03, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1
InChIKey: QIUSDEPQDGNWOS-RVDMUPIBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.39, ALogP 4.77, HBA 4, HBD 2, PSA 71.34, QED 0.6
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Cl)nc1
InChIKey: VODPVBIFQABKRW-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 325.8, ALogP 3.15, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: BWHAAJZHNHZCTK-KPKJPENVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.44, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nccnc3c2)CC1
InChIKey: JEOFEORCKBWRPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 1.94, HBA 5, HBD 1, PSA 87.66, QED 0.91
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: XZBDEHJCCUXVEA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.2, ALogP 0.05, HBA 8, HBD 0, PSA 130.28, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIKey: DWMVKYGXLWMINI-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 286.72, ALogP 4.11, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CSc1cccc(NC(=S)N(CCC(C)C)C2CCN(C(C)=O)CC2)c1
InChIKey: FLINCVJHQPZDGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.62, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2o1
InChIKey: OHHYKZVLCYEZFX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.22, ALogP 3.36, HBA 4, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIKey: LGJGMTWKZNWTDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.57, ALogP 3.16, HBA 9, HBD 1, PSA 140.33, QED 0.36
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RKALWBQDCWDXHF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.05, ALogP 4.15, HBA 8, HBD 0, PSA 79.54, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: SANNZRCUYSBKKT-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 326.44, ALogP 4.35, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CN(C(=O)c1ccccc1C(=O)c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: HHRYTQRDSNUPPZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.43, ALogP 2.18, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CCC(=O)c1ccc(CCCCCC(=O)O)s1
InChIKey: KNXLDCOHLJMGGF-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 254.35, ALogP 3.53, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cc(Br)ccc2s1
InChIKey: ZYYLLLUVNOGFKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.3, ALogP 3.74, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: YWBZKKOETSJBFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.47, ALogP 3.5, HBA 5, HBD 0, PSA 97.59, QED 0.56
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): O=C(O)CCSCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FFOJQAYFJOLLGM-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 282.32, ALogP 1.85, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2ccccn2)cc1
InChIKey: LULYIBTXNBZBRX-ACCUITESSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 2.85, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIKey: UCIKKNUBRVPSHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.44, ALogP 3.8, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O
InChIKey: QINXBOCFZRIZOK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.42, ALogP 3.95, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccnc1)C(=O)C1COc2ccccc2O1
InChIKey: CKEVYJAECKWWHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.55, ALogP 4.03, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccn3C)n2)cc1
InChIKey: DUTRCJPQJKJCTA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.27, ALogP 1.37, HBA 6, HBD 0, PSA 61.42, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1cc(C(C)=O)ccc1OC(C)C)C(=O)OCC
InChIKey: NBOWACXEHOYOEI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.41, ALogP 2.96, HBA 6, HBD 0, PSA 78.9, QED 0.39
Compound (SMILES): Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIKey: KDHWKKKCTGJCJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.47, ALogP 4.02, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): O=c1sc2ccccc2n1COc1ccccc1
InChIKey: IRGYDGKLOPGGBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 3.1, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnnn2-c2cccnc2)cc1
InChIKey: YJWDYQZEXKLTOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.41, ALogP 2.35, HBA 7, HBD 1, PSA 85.59, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(S)=Nc1ccccc1)CC2
InChIKey: PYEBXBDLDDUNBN-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 342.46, ALogP 4.24, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: UWLACILZIURUNB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.43, ALogP 2.51, HBA 6, HBD 1, PSA 90.93, QED 0.76
Compound (SMILES): CCN(C(=O)Cc1n[nH]c(N)n1)C1(C(=O)Nc2ccccc2)CCCCC1
InChIKey: OSTHUNPNPQHSPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.46, ALogP 2.12, HBA 5, HBD 3, PSA 117, QED 0.72
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)NC1CCCc2ccccc21
InChIKey: ZYWYEILSXNILBV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 5.32, HBA 2, HBD 1, PSA 42.24, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nn1cnnc1
InChIKey: YXRQDOKFWLOPIV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 255.64, ALogP 1.85, HBA 4, HBD 2, PSA 71.84, QED 0.86
Compound (SMILES): CNc1nc(C)c(C#N)cc1C(C)=O
InChIKey: PSPWJGWIAOCAQI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 189.22, ALogP 1.51, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Cc1ccccc1NC1=NC(=O)CC(c2ccccc2)S1
InChIKey: KQXPYTWTWBLOKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.4, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CCC(C)NC(=O)CN=C(S)N(Cc1ccccc1F)C1CCCCC1
InChIKey: LXHHUIFIERJCCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.55, ALogP 4.16, HBA 2, HBD 2, PSA 44.7, QED 0.42
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)CSc1ccc(C)cc1
InChIKey: UTOUJWHBKMWJLX-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 358.46, ALogP 3.1, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ADZYJHMZOKZOSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.44, ALogP 3.76, HBA 8, HBD 0, PSA 100.15, QED 0.23
Compound (SMILES): CCOC(=O)COc1cc(C)nc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: MCHZCWQKCFZLKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.79, ALogP 3.3, HBA 6, HBD 0, PSA 65.72, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1
InChIKey: SIRGGXUYWCTVEA-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.61, ALogP 4.45, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(S)=Nc2cccc(C)c2)cc1OC
InChIKey: DBGRUYGTATVMIO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.56, ALogP 5.33, HBA 4, HBD 2, PSA 71.36, QED 0.28
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccccc4)on3)n2)cc1
InChIKey: SHTZGSLWYNSLDZ-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 358.4, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nc4ccccc4s3)n(C)c(=O)c2S1
InChIKey: KBBRRKHUUMDJSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.54, ALogP 3.16, HBA 8, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: CNQIDDIVVVOOHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 4.85, HBA 5, HBD 0, PSA 42.85, QED 0.38