lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1CCCN1CCOCC1
InChIKey: UNZPCPMABZGFOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 2.98, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1C
InChIKey: JZWFUUKHNZTGMD-RMASLCFXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2ccccc2O1
InChIKey: KDGNLQHPMZFOJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.46, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): COC(=O)Nc1snnc1C
InChIKey: GFBNSCPPTRWLFH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 173.2, ALogP 1.02, HBA 5, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)NNC1=NCCC1
InChIKey: HDBBWNXEZIATPU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.27, ALogP 1.42, HBA 3, HBD 2, PSA 53.49, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1
InChIKey: PTTPZXGEDYWPFX-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 496.01, ALogP 6.53, HBA 7, HBD 0, PSA 68.46, QED 0.28
Compound (SMILES): OC(C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1
InChIKey: CTPWWYHGDGXRIC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.44, ALogP 3.2, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: NBWDEJVYMHJBGH-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 374.51, ALogP 2.58, HBA 5, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WHDGVTSUNXWOGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.91, ALogP 3.42, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: BTLSBZYBQKGMHX-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 396.49, ALogP 3.64, HBA 5, HBD 1, PSA 71.63, QED 0.78
Compound (SMILES): CCCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: VVPJVFUFPFPCPR-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 346.43, ALogP 2.98, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: JQNHATLXLVRRNK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.47, ALogP 2.54, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIKey: HZFFECYWYJCLAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 3.76, HBA 6, HBD 0, PSA 65.49, QED 0.43
Compound (SMILES): O=C(O)CCn1c(-c2ccccc2)cc2c1CCCC2=O
InChIKey: LTLLYNGKQGTCQY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.33, ALogP 3.15, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: AWYFCSUVODLPDD-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.36, ALogP 3.57, HBA 5, HBD 2, PSA 97.64, QED 0.67
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O
InChIKey: PCHZXOFZULITOI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 3.57, HBA 5, HBD 1, PSA 50.93, QED 0.59
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCCC1
InChIKey: LVFWHKRRAQEZDO-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 373.86, ALogP 2.06, HBA 5, HBD 0, PSA 80.75, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)cn2C.[I-]
InChIKey: QNYPBZLIANNRTO-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.36, ALogP 3.18, HBA 2, HBD 0, PSA 18.04, QED 0.67
Compound (SMILES): CC(NC(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: SVDMCDWFFOFNKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.5, ALogP 5.09, HBA 5, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: OFJYGFQZNQIEGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.17, ALogP 4.84, HBA 5, HBD 2, PSA 80.09, QED 0.42
Compound (SMILES): COc1ccc(NC2=NC(=S)N(c3ccccc3C)C23CCCCC3)cc1
InChIKey: HBSOMCWNALBONB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.53, ALogP 5.32, HBA 3, HBD 1, PSA 36.86, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1
InChIKey: XSRHCMBLTJETMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.47, ALogP 3.52, HBA 7, HBD 2, PSA 93.45, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: AWNGJUOBFVGBIP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 350.75, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1ccc(NN=C2c3ccccc3-c3ccccc32)cc1.Cl
InChIKey: SGIMYRJAFZMJAF-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 284.36, ALogP 4.84, HBA 2, HBD 1, PSA 24.39, QED 0.52
Compound (SMILES): N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: YODWUKYAZCEQKL-CKIQPETLSA-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 357.4, ALogP 1.91, HBA 6, HBD 1, PSA 102.33, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: ACLYFHWRGOCAHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.27, ALogP 3.44, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CCN=C(S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: SWISMRCDKYVAFU-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 316.47, ALogP 3.66, HBA 2, HBD 2, PSA 44.28, QED 0.5
Compound (SMILES): O=S(=O)(NC1CCCC1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: GDNWJTQRNRDNQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 3.62, HBA 5, HBD 1, PSA 85.09, QED 0.74
Compound (SMILES): COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: QYYNRMXLBRFTJW-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 359.38, ALogP 2.39, HBA 6, HBD 1, PSA 107.93, QED 0.57
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1
InChIKey: KXIVRAVCPKDHJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.43, ALogP 2.39, HBA 5, HBD 1, PSA 78.95, QED 0.82
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2
InChIKey: ZYNUNVTZPSOUMY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.45, ALogP 1.95, HBA 4, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: WHUOTGFZXBOMFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.52, ALogP 3.08, HBA 8, HBD 0, PSA 74.29, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1
InChIKey: PQPIKCDVGJLUJJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.48, ALogP 3.8, HBA 5, HBD 1, PSA 86.09, QED 0.67
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1
InChIKey: NVVNDPAZXQVRGA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 454.5, ALogP 2.34, HBA 6, HBD 3, PSA 121.8, QED 0.43
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1Cc1cccc2ccccc12
InChIKey: HZWAJIJPBGYCEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.29, ALogP 3.3, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)=N1
InChIKey: YTVATRZLAINJHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.89, ALogP 4.65, HBA 4, HBD 1, PSA 53.82, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c(OC)c1
InChIKey: SVYYUVGVUKSSAD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.44, ALogP 4.28, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NC3CCc4ccccc43)no2)cn1
InChIKey: IKTWWUADSUTNBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.39, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): CCCC(=O)N(Cc1cc2cccc(C)c2nc1O)c1ccccc1OC
InChIKey: NZPADQXDKJPDML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 4.59, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): O=C(O)C=C1C2CC3CC(C2)CC1C3
InChIKey: WBWYSPVZLQQIAX-WDZFZDKYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.26, ALogP 2.45, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: UTZNBIVACDPCGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.53, ALogP 2.92, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): CCOc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: WNYLASPSCTVEKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCCC4)n3C)cs2)cc1
InChIKey: GBHATUNTCNFHBC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.67, ALogP 4.55, HBA 9, HBD 2, PSA 93.96, QED 0.41
Compound (SMILES): Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIKey: BBUXMOIORSPPGI-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 296.37, ALogP 2.7, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): CCSc1nc(O)c2c3c(sc2n1)-c1ccccc1CC3
InChIKey: BMHQJVDCDIRKPR-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 314.44, ALogP 4.27, HBA 5, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1
InChIKey: IILIXAATNWIPJW-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 324.42, ALogP 4.21, HBA 4, HBD 0, PSA 36.16, QED 0.67
Compound (SMILES): C/C=C/C(=O)Nc1nnc(C(C)C)s1
InChIKey: WSEGQUNQNPWNNY-SNAWJCMRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.29, ALogP 2.18, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cccc1[N+](=O)[O-]
InChIKey: DPVSBKXUFMEYHS-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 385.38, ALogP 4.73, HBA 6, HBD 0, PSA 95.22, QED 0.22
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccc(Br)cc1
InChIKey: BOBOQOZIWKFLMD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.27, ALogP 4, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): O=C(CN1CCCCC1)NC(=O)NC1CCCC1
InChIKey: UYXZYIISSQEURX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 253.35, ALogP 1.24, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCOc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1
InChIKey: FHLIDJUQFANQQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.35, ALogP 2.77, HBA 8, HBD 1, PSA 144.92, QED 0.42
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C
InChIKey: ACLLCHYLCMXCEE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.42, ALogP 2.07, HBA 5, HBD 2, PSA 95.98, QED 0.78
Compound (SMILES): OCCN1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1
InChIKey: JCLYYEJMHMAUPT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.52, ALogP 0.97, HBA 8, HBD 1, PSA 71.86, QED 0.82
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BIGVZDITODCFDO-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1556 nM (pChEMBL 5.808000087738037)
Descriptors: MW 444.44, ALogP 2.64, HBA 8, HBD 2, PSA 115.58, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1
InChIKey: HWZFOAYPZTXCFY-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 370.93, ALogP 3.61, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3ccccc3nc2s1)C1CCCCC1
InChIKey: HWCGAGJTHGBAIA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.46, ALogP 3.7, HBA 5, HBD 0, PSA 54.68, QED 0.72
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccc(Br)cc1)CS2.[Br-]
InChIKey: NGAQLYMAHIXZGP-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.27, ALogP 3.59, HBA 3, HBD 0, PSA 21.17, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2ccc(O)cc2)CC1c1ccco1
InChIKey: GBUPKLLUSNBVDI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.41, ALogP 3.53, HBA 5, HBD 1, PSA 83.11, QED 0.76
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: KJEYAOZNGAUXIG-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 488.45, ALogP 2.76, HBA 4, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-JXAWBTAJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): O=C(CSCCO)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VRJUSEYCLSHENF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.73, ALogP 3.02, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21
InChIKey: BPIVLJUIHNSFSW-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 346.46, ALogP 4.4, HBA 5, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): O=C(c1ccccc1Br)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: LWOBDRMIPXCQFF-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 418.32, ALogP 4.58, HBA 5, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIKey: VDCHPLSPMDXGPN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.59, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1
InChIKey: PMSVKFWEFOGZDO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.25, ALogP 2.48, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN1CCN(C(=S)NC(=O)/C=C/c2ccccc2)CC1
InChIKey: VGAINTZYXYPGQC-BQYQJAHWSA-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 289.4, ALogP 1.35, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: VCTYMYPBWQJITJ-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 405.5, ALogP 3.05, HBA 5, HBD 0, PSA 54.78, QED 0.59
Compound (SMILES): O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12
InChIKey: JJTHTXHIRXGBTR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 4657 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.43, ALogP 4.97, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1
InChIKey: RDMBKZXCAGHFKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.74, HBA 7, HBD 2, PSA 81.31, QED 0.43
Compound (SMILES): O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1
InChIKey: IUZDKDFILILOLL-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 324.79, ALogP 4.09, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1
InChIKey: UJIQPZJUMZYWBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.44, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CNc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: BXXDFMGAIGQBSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 0.92, HBA 5, HBD 1, PSA 93.6, QED 0.38
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IXBSEHDKONLMGO-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 371.82, ALogP 4.74, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1
InChIKey: AYXMIAGJYPLPOL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 286.33, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(NC(S)=NCCCc2ccccc2)cc1
InChIKey: XMZWWHFSZISQEY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.43, ALogP 4.03, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21
InChIKey: OPHQTJVEIIRCRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.41, ALogP 1.38, HBA 7, HBD 0, PSA 93.06, QED 0.5
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccnc1
InChIKey: JJKPITCXQMAOAC-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 366.24, ALogP 3.18, HBA 5, HBD 0, PSA 58.7, QED 0.84
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccco1
InChIKey: QWWLKDHKBJHNSI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCCN1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1
InChIKey: ZEFBGBNUVPLUCI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.53, ALogP 2.9, HBA 7, HBD 1, PSA 108.15, QED 0.49
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: QSJHPXREXIYYRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.82, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2sccc2C)n(-c2nc3ccccc3[nH]2)n1
InChIKey: NQBSROWIFNQTPN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1cccnc1
InChIKey: DMXJTVGIGUQZTR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): COCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIKey: KGGZNUKHWZHJLK-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 309.39, ALogP 1.91, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O
InChIKey: LCVNFUOIXPMOHT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 267.67, ALogP 2.83, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): NNC(=O)c1cccc(COc2ccccc2Br)c1
InChIKey: JSXKLQRJLWUDJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-QBFSEMIESA-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 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3c(=O)o2)n1
InChIKey: LOPSUSJXRRNBEB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23
InChIKey: YNKSOXHOZIFYAN-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 330.41, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1
InChIKey: CHJMKMWKOIAUOC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 418.52, ALogP 2.3, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): CC1(C(=O)NC2CCCCCCC2)CCC(=O)N1Cc1ccco1
InChIKey: RNUXHARLAQJRCA-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 332.44, ALogP 3.39, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCO3)c1
InChIKey: SRQWIJVZGDNVNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.34, ALogP 2.13, HBA 4, HBD 1, PSA 68.29, QED 0.94