lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12
InChIKey: LSXXSVOQWMSGOK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.49, ALogP 3.45, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COc1ccc2c(c1)NC1(O)c3ccccc3C(=O)C21O
InChIKey: ZCJFNNGFDOCUAI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.28, ALogP 1.35, HBA 5, HBD 3, PSA 78.79, QED 0.74
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1
InChIKey: MKRKAEGZVQDONM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.99, ALogP 3.16, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): Cc1cccn2c(=O)c3c(nc12)N1CCC(Cc2ccccc2)CC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIKey: YPGAJWXIAHOGKI-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 499.57, ALogP 2.42, HBA 7, HBD 0, PSA 95.3, QED 0.5
Compound (SMILES): c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1
InChIKey: UCRCFPODINPNEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1[nH]c2c(Cl)cccc2c1CCN
InChIKey: ONHHERXYVWROCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.69, ALogP 2.63, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): S=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: BMWAMIWHGALSRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.53, ALogP 3.05, HBA 2, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: FRQHIEDMOJZFRK-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 369.47, ALogP 1.91, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: LEAXYXIYIYPARN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.49, ALogP 3.1, HBA 6, HBD 3, PSA 141.06, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)cc1
InChIKey: ATEXHWKUWIGGKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.46, ALogP 3.75, HBA 7, HBD 1, PSA 99.38, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: JNXNSDPHFKFSLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 0, PSA 50.48, QED 0.46
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccncc2)c1
InChIKey: IFKFBPCLCKZMAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1
InChIKey: BCXHPQZURHAQSV-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 477.55, ALogP 2.55, HBA 8, HBD 1, PSA 115.01, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIKey: ODHZHUVEHIIDQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.36, ALogP 1.93, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccco2)c1
InChIKey: VGFUOIZPRCLXSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.77, HBA 4, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2ccc(N3CCOCC3)nn2)n1
InChIKey: GVLONADNZUMIGN-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 259.31, ALogP 1.12, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): Oc1nc(CN2CCc3ccccc3C2)nc2ccccc12
InChIKey: OWYSIIKDOFKHFI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 291.35, ALogP 2.89, HBA 4, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: XLQXDRKONKJVRW-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 279.29, ALogP 1.75, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1cccc(C(=O)OC)c1
InChIKey: CJVLHLVRBFFNBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.37, ALogP 4.96, HBA 6, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCCC1
InChIKey: VILRGRHXDJEQKX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.45, ALogP 3.55, HBA 6, HBD 0, PSA 89.23, QED 0.45
Compound (SMILES): O=C1/C(=C\c2ccc(Br)o2)Cc2ccccc21
InChIKey: UHDGPPPQZZCIQF-NTMALXAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.13, ALogP 3.86, HBA 2, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): CC1CN(CC(O)COc2ccccc2C(C)(C)C)CC(C)O1.Cl
InChIKey: UUUPNHIOKKYCAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.46, ALogP 2.83, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2cccc(SC)c2)CC1
InChIKey: MVDGKJXUKZSMBW-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 294.42, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Cn1c(CO)nc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: UUYQKYXIYHIEBZ-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 434.42, ALogP 3.02, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIKey: GKBXJOCPZBRUIG-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 267.24, ALogP 1.85, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIKey: MDTVKZXNJNMZSM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.46, ALogP 3.73, HBA 7, HBD 1, PSA 102.2, QED 0.41
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccccc2F)nn1-c1ccccc1
InChIKey: YNSLZQVXYHYPDK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.4, ALogP 4.66, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)OCCO2
InChIKey: LOELZVUTWXJXMP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 328.37, ALogP 2.63, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JAODAQKLZHIQTL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.41, ALogP 2.08, HBA 6, HBD 1, PSA 72.14, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIKey: RBAOHTAGKFZWOU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 378.48, ALogP 4.6, HBA 3, HBD 2, PSA 70.25, QED 0.7
Compound (SMILES): Oc1nc(SCc2nnc(S)n2-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: DWWPXIBQOWEJSH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.55, ALogP 4.05, HBA 9, HBD 2, PSA 76.72, QED 0.3
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: IGYAERYHRSHDTR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.26, ALogP 2.46, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: JVJKKOMCHYRLNY-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 275.3, ALogP 3.05, HBA 5, HBD 0, PSA 61.56, QED 0.78
Compound (SMILES): Cl.Clc1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: KGVKOYZZQOWFDY-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 297.79, ALogP 3.93, HBA 3, HBD 0, PSA 18.84, QED 0.84
Compound (SMILES): O=C(Nc1ncccn1)c1cccc(F)c1
InChIKey: ZEBIRXNMLPFURU-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 217.2, ALogP 1.87, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1OC
InChIKey: NIJGMEXJBBRTIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.36, ALogP 2.92, HBA 6, HBD 1, PSA 77.75, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)cc1
InChIKey: FIFYIGWVLGEATC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.53, ALogP 5.17, HBA 8, HBD 3, PSA 117.1, QED 0.24
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)c1
InChIKey: QQMBBZNFRHGEOO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.59, ALogP 2.49, HBA 7, HBD 3, PSA 134.33, QED 0.44
Compound (SMILES): Cc1cc(O)nc(C)c1Cc1ccc(Cl)cc1Cl
InChIKey: GHIDZVFAHLFUJK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.17, ALogP 4.3, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): CCOC(=O)N=C(NC(=O)Nc1ccc(C(=O)OCC)cc1)OC
InChIKey: GPWZKKSEIWIXPY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.33, ALogP 2.14, HBA 6, HBD 2, PSA 115.32, QED 0.49
Compound (SMILES): CC(N=C(S)Nc1ccc(Cl)cc1Cl)C(c1cccs1)N1CCCC1
InChIKey: XMHYKWUTXHOZPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.43, ALogP 5.98, HBA 3, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: WFWDJXJKAOOERY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.92, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-NTSWFWBYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CCC(C(=O)Nc1ccccc1C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: UZPOPOBRMWKGRB-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 405.45, ALogP 2.94, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)C1
InChIKey: YXWDYJAKDQXXST-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.54, ALogP 3.34, HBA 7, HBD 0, PSA 86.43, QED 0.39
Compound (SMILES): O=C(O)Cn1cnc2c(S)ncnc21
InChIKey: UWBGLGXWXFVHCS-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 210.22, ALogP 0.2, HBA 6, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccco2)cs1)c1ccccc1
InChIKey: JMNUFQIEQYEQSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.31, ALogP 3.66, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1
InChIKey: RFNPRQTYYCNCIA-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 294.33, ALogP 3.41, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2NC(=O)C2CCCN(Cc3ccc(C)o3)C2)cc1
InChIKey: PCENDZGHMHYABD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.51, ALogP 5.11, HBA 4, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Clc1ccc(OCCN2CCCCC2)c(Cl)c1.O=C(O)C(=O)O
InChIKey: FBTNWDCFSYUGSA-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 274.19, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: OGGRHWZJYBTWDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.25, ALogP 1.38, HBA 4, HBD 0, PSA 72.68, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VKCACSZTRCQGGW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.4, ALogP 2.8, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): NC(S)=NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JVJZNULYJHOVPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.37, ALogP 1.48, HBA 2, HBD 3, PSA 67.48, QED 0.3
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1
InChIKey: SYEPEAAWDPHMKQ-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 = 73327.6 nM (pChEMBL 4.130000114440918)
Descriptors: MW 413.5, ALogP 1.92, HBA 5, HBD 0, PSA 78, QED 0.72
Compound (SMILES): CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: SZWPHWKWYXYCHT-WYMLVPIESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 4.91, HBA 4, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(N)=O)c1C
InChIKey: ZQVUZRLPMHNOFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.94, ALogP 5.58, HBA 4, HBD 2, PSA 85.08, QED 0.44
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1CCCO1
InChIKey: ADSMETMUSOKEIT-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 284.15, ALogP 2.88, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2.Cl
InChIKey: UUGQNKCFQKNONA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.54, ALogP 3.63, HBA 6, HBD 1, PSA 65.12, QED 0.81
Compound (SMILES): CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCCC1
InChIKey: VLEXSUFTPPVMOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.4, ALogP 2.26, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)(F)F
InChIKey: CXQVOGZFLRDDTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.25, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CNc1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIKey: SNMRCULYPMIJCM-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 249.31, ALogP 3.02, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIKey: GRVOHZQLIZJKLW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.34, ALogP 3.67, HBA 7, HBD 1, PSA 90.89, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2ccccc2c1Br
InChIKey: BKLVMZQTBJAKRV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCCN3CCOCC3)noc1-2
InChIKey: FEHCMNUECJTHQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 1.51, HBA 6, HBD 1, PSA 76.83, QED 0.87
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c21
InChIKey: SBWVOGDQMMDQEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 562.53, ALogP 3.88, HBA 5, HBD 0, PSA 78, QED 0.53
Compound (SMILES): CCSc1nc2ccccc2n1CCC(=O)O
InChIKey: PPQRWDAQXQFDAT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): Oc1ncnc2scc(-c3ccsc3)c12
InChIKey: DUKSWLVZNWKJAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.31, ALogP 3.13, HBA 5, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FDJSAFRGLIMMIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.41, ALogP 4.31, HBA 6, HBD 3, PSA 130.44, QED 0.25
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIKey: IHEIEUWMDRLFSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.56, ALogP 3.63, HBA 9, HBD 2, PSA 124.69, QED 0.25
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1ccco1
InChIKey: ZALYCIUORLZMBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.16, ALogP 2.33, HBA 6, HBD 1, PSA 103.2, QED 0.65
Compound (SMILES): CC(N=C(S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: SOIWUPYQCIVMPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.63, ALogP 3.54, HBA 4, HBD 2, PSA 30.87, QED 0.42
Compound (SMILES): CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cc(C)ccc1C
InChIKey: LRCNMGUEMYZELM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.42, ALogP 2.5, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1nccs1
InChIKey: ZKCTVUIHLQBAJW-ZZXKWVIFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.74, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(C(C)=O)cc2)C3C1=O
InChIKey: LEEGAMGSKLQPRO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.42, ALogP 1.17, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C)cc3)cn12
InChIKey: KRPHPPVSWXWFSF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.46, ALogP 4.66, HBA 4, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): NNC(=O)COc1ccc(C2SCCS2)cc1
InChIKey: YTPFBADZNZQMCC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.38, ALogP 1.53, HBA 5, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): CCOc1cc(-c2ccc3c(c2)OCO3)cc(OCC)c2c(C)[o+]c(C)c1-2
InChIKey: QHECRIFYSQPVPE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.42, ALogP 5.48, HBA 4, HBD 0, PSA 48.22, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2
InChIKey: PIHCEHDTDLRIMK-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 438.98, ALogP 6.1, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(S)=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XWNJBFOBUVISQU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.47, ALogP 2.7, HBA 3, HBD 2, PSA 75.76, QED 0.5
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccncc1)C2=O
InChIKey: WRRXMHZSISQIJD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.34, ALogP 1.31, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O
InChIKey: PUPBYWMMENCATA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.4, ALogP 4.1, HBA 4, HBD 2, PSA 50.08, QED 0.67
Compound (SMILES): Br.Br.N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: WCXGFTJSDASEPR-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 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC(=O)OCCSc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: NPEDZECYCSLQFI-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 373.86, ALogP 4.92, HBA 5, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): Cc1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccco2)cc1
InChIKey: DQOPKSQYRRUWBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 5.08, HBA 3, HBD 0, PSA 28.74, QED 0.67
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccccc1OC(F)F
InChIKey: PSEUNLFDCXCPRW-AUWJEWJLSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.38, ALogP 2.21, HBA 6, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): O=S1(=O)CCN=C2SC3=C(CCCC3)N21
InChIKey: HJNWWDUOGNKSLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 1.52, HBA 4, HBD 0, PSA 49.74, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BAWRCDINGFRQGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.95, ALogP 2.68, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): Cc1ccccc1-n1nc(-c2ccc(N)cc2)cc1N
InChIKey: CKGROBWLHOZPKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.01, HBA 4, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: ZENLPJZFOKRYOQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.42, ALogP 2, HBA 7, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)NC1CC1
InChIKey: KHNSTLWEHCTSHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 5.28, HBA 3, HBD 2, PSA 61.44, QED 0.61