lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: QWVXXJKQXXAFBI-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 329.33, ALogP 3.05, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc(C)cc2)nc1C
InChIKey: OGMFZQPMCUFZHE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.39, ALogP 2.69, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: SFNTVTVZNVEMJO-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 434.48, ALogP 3.65, HBA 8, HBD 1, PSA 113.24, QED 0.45
Compound (SMILES): N#C/C(=C(/O)c1cccs1)c1nnc2n1CCCCC2
InChIKey: VEJQIPVWFGOZGP-RAXLEYEMSA-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 286.36, ALogP 3.02, HBA 6, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: YBGIWLJHDIGCOK-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 480.64, ALogP 5.7, HBA 6, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: NKGWUOUHOGBAIS-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 420.54, ALogP 4.35, HBA 8, HBD 1, PSA 77.75, QED 0.53
Compound (SMILES): COC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21
InChIKey: AFVFAVBGOGUZGG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.34, ALogP 2.92, HBA 6, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIKey: PQCYGOOWNHMIIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.24, ALogP 3.48, HBA 5, HBD 1, PSA 73.22, QED 0.81
Compound (SMILES): CCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: VQGUGKHAHLKAIL-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  10686 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 395.55, ALogP 4.03, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: HSYSJASKYAXAMU-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  6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 328.33, ALogP 2.08, HBA 6, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1
InChIKey: ZJEQYWGJESTIPV-PDGQHHTCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 4.36, HBA 6, HBD 1, PSA 69.15, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CCCOc1ccccc1
InChIKey: RHCRTVNVYZASSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 3.81, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)NN
InChIKey: QYKFNOGIBJQLKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.34, ALogP 3.25, HBA 5, HBD 4, PSA 131.24, QED 0.23
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)c1
InChIKey: MWBZNVQYCUFLOD-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 406.43, ALogP 4.18, HBA 6, HBD 0, PSA 71.06, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: BTLRIDGVKQJUGK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 2.71, HBA 8, HBD 2, PSA 114.62, QED 0.38
Compound (SMILES): CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIKey: GHMZIXAPPXKQCY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.49, ALogP 4.37, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1C(C)(C)O2
InChIKey: HOCUKQUIIIWNJY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.37, ALogP 1.4, HBA 6, HBD 0, PSA 62.46, QED 0.73
Compound (SMILES): Oc1nc(Cc2ccccn2)nc2scc(-c3ccc(Cl)cc3)c12
InChIKey: SJVNXFDRXFKFRU-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 353.83, ALogP 4.7, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C#N)c(=O)n(Cc3c(Cl)cccc3Cl)c2)cc1
InChIKey: WCIVZHUWXNSBKG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 369.25, ALogP 5.05, HBA 3, HBD 0, PSA 45.79, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(C)s2)cc1
InChIKey: IJCRIPJXXKVIQV-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 280.37, ALogP 2.93, HBA 6, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2sc3nc(C)cc(C)c3c2=O)C1
InChIKey: BBTAMTHTICISKA-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 377.47, ALogP 1.88, HBA 7, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: MKURADNTCSMGOT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.37, ALogP 2.41, HBA 7, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3ccc(OC)o3)C2)c1
InChIKey: ULWTUNFERXXRSK-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 400.48, ALogP 3.25, HBA 5, HBD 1, PSA 81.01, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(C[S+]([O-])c2ccc(Cl)cc2)o1
InChIKey: WWTIMJDKPZFXND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.77, ALogP 3.42, HBA 4, HBD 0, PSA 62.5, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnnn3C3CCCCC3)sc2c1
InChIKey: WEBSRDBMSOMYFS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.52, ALogP 3.53, HBA 9, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(-c3c(C(=O)OCC)oc4cc(O)cc(O)c4c3=O)ccc2o1
InChIKey: YFBGAYXNOMDEKN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 438.39, ALogP 3.97, HBA 9, HBD 2, PSA 136.41, QED 0.44
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCc4ccccc43)ncc21
InChIKey: CCPUPBBFHXWAMY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.4, ALogP 4.22, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cc1ccc(C)n1-c1sccc1C(=O)O
InChIKey: CZQNWEPGEWPUHA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.28, ALogP 2.85, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccccc1
InChIKey: UJVOAHVGRTVDDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.27, ALogP 1.78, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)c2ccc(OC)c(OC)c2C)cc1OC
InChIKey: AIAUBLZIUFOPKQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.38, ALogP 3.45, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1
InChIKey: TVJWGHMWILCOGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.51, ALogP 3.23, HBA 8, HBD 1, PSA 85.57, QED 0.48
Compound (SMILES): NC(=O)c1ccc(N=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: GOMJZHZQUZIXCN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.27, ALogP 1.77, HBA 5, HBD 2, PSA 127.69, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIKey: ANBKMKSYOSGMIV-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 383.43, ALogP 2.39, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: QDFNAAKADHGDMF-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 406.46, ALogP 0.77, HBA 6, HBD 2, PSA 113.62, QED 0.76
Compound (SMILES): CCC(Nc1cc(OC)ccc1OC)=C1C(=O)NC(=O)NC1=O
InChIKey: LOQRVCQTFAAPSV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.32, ALogP 1.15, HBA 6, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCCCCNc3nc(S)nc4ccccc34)CC2)c1
InChIKey: DBNFHJVQEYBEQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.62, ALogP 4.25, HBA 7, HBD 2, PSA 70.59, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3ccc(O)cc3)c2)cn1
InChIKey: VHMLVEAJRGRBIB-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 34320 nM (pChEMBL 4.460000038146973)
Descriptors: MW 320.35, ALogP 3.72, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: ZDDQZHYZCTUTIU-KPKJPENVSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 3.35, HBA 5, HBD 2, PSA 91.16, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OC(C)c2ccccc2Cl)cc1
InChIKey: DJDXRXIDKDMSNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.88, ALogP 2.88, HBA 5, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(O)c(O)c3)nc2c1
InChIKey: BXDFTYGBSOXXIK-KPKJPENVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.31, ALogP 3.35, HBA 4, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: QOBMMAOTJBWMQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 247.29, ALogP 2.9, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1nc(C2CCC3C4CCC5=CC(=O)CC[C@]5(C)C4CC[C@]23C)cs1
InChIKey: NIYPNKHDGWDAOX-ZIZMYJMESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.57, ALogP 6.07, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): Cc1cc(C(=O)COc2ccc(Cl)cc2Br)c(C)n1C
InChIKey: BZAPALHBFZHCMB-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 356.65, ALogP 4.32, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: NCDJDAKDXGCACO-JXMROGBWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.32, ALogP 3.13, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccc(OC)cc1
InChIKey: ONFSNMPRGOMFHO-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 370.4, ALogP 2.28, HBA 6, HBD 0, PSA 78.9, QED 0.43
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: RVALRXZLYFQZGR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.35, ALogP 4.87, HBA 6, HBD 2, PSA 97.16, QED 0.24
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: MXPIWHHBZZVFGF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.39, ALogP 2.8, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)Cc1ccccc1
InChIKey: UZHLAVGNSAKNSS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.36, ALogP 2.31, HBA 7, HBD 1, PSA 98.23, QED 0.69
Compound (SMILES): COC(=O)/C(C#N)=C\c1cc2cc(C)ccc2nc1O
InChIKey: SZHCKTSDQIIEOV-GHXNOFRVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 1, PSA 83.21, QED 0.51
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: IQYYJPULLHJWQJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(Cl)cnn2C)sc(C)c1C
InChIKey: WNFBMUKVHHZBKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.79, ALogP 2.79, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IYHHZWFUZWWTQC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.36, ALogP 3.98, HBA 3, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
InChIKey: ZGAXVDALPCOIDD-FMIVXFBMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.36, ALogP 1.27, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1
InChIKey: KOXGXYYTDWHSTG-FBMGVBCBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.43, ALogP 3.91, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)c(C)c1
InChIKey: SDHGEVBTAULWHZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.6, ALogP 4.62, HBA 7, HBD 0, PSA 77.32, QED 0.37
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C
InChIKey: AWJJYONBSJNQOB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.38, ALogP 2.92, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIKey: AAUCBLGUBWYLGP-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 353.24, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1
InChIKey: OASLHSQAEONPJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 520.66, ALogP 5.46, HBA 7, HBD 1, PSA 87.78, QED 0.25
Compound (SMILES): CCCCNC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
InChIKey: GQXAAZWBUIPYAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.61
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1Cl
InChIKey: DBOYDCQWVLJOJG-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 214.66, ALogP 3.27, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: KIXFUJIYFSQISP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.36, ALogP 2.3, HBA 4, HBD 0, PSA 72.8, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccco1
InChIKey: CMHTUQJYEPSHIO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 3.5, HBA 5, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC1
InChIKey: NJNHDFSBLYSKAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.51, ALogP 0.45, HBA 9, HBD 0, PSA 85.37, QED 0.53
Compound (SMILES): COC(=O)c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: NIBOQZCDCNIISB-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 325.36, ALogP 3.52, HBA 5, HBD 0, PSA 49.69, QED 0.65
Compound (SMILES): CC(C)C(C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIKey: MUYAOMABERELRC-URAHIKNTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.44, ALogP 2.38, HBA 7, HBD 0, PSA 123.89, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: NBCUTWCWASOPET-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.44, ALogP 2.3, HBA 7, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: ASNFJEAAAOTRMT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 542.65, ALogP 5.06, HBA 10, HBD 1, PSA 105.73, QED 0.23
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: HKLVXLJTGPHFMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): OC1=C2C(=Nc3cc4c(cc3C2c2ccc(F)cc2)OCCO4)CO1
InChIKey: BHJBXAIVUUAOQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.32, ALogP 3.61, HBA 5, HBD 1, PSA 60.28, QED 0.86
Compound (SMILES): COc1ccccc1Oc1nnnn1-c1ccc(C(N)=O)cc1
InChIKey: KTKDRJBGFJBJQY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 311.3, ALogP 1.56, HBA 7, HBD 1, PSA 105.15, QED 0.77
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: FRSIPLAECDZWSH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.38, ALogP 3.32, HBA 7, HBD 0, PSA 81.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N=C(S)NCc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIKey: WXUGAJBZTOQPOT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.58, ALogP 4.15, HBA 6, HBD 2, PSA 80.23, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XQJWTJLJEYIUDZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.87, ALogP 4.68, HBA 4, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: VVJNXARBXQWUDH-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 251.31, ALogP 0.65, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): Cc1ccc(O)c(NC(=O)/C=C/C(=O)O)c1
InChIKey: RSJIKWWWSZKTRO-SNAWJCMRSA-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 221.21, ALogP 1.28, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1
InChIKey: YMDAKRSQXVSZQD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.18, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIKey: BPKUXGGKCLHVTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.39, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1
InChIKey: YFZIZOYRHIMVDX-NTCAYCPXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C1C2CCN(CC2)[C@@H]1Cc1ccc2ccccc2c1O
InChIKey: BLKVWKSXSUBHHH-MRXNPFEDSA-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 281.36, ALogP 2.75, HBA 3, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccncc1
InChIKey: KBGVOFPOFCBRCV-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.4, ALogP 3.09, HBA 4, HBD 1, PSA 70.5, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc4C3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GPCQNZICVZAXND-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 413.54, ALogP 1.89, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: YQBHCHXZCSHMBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 70.88, QED 0.5
Compound (SMILES): CN(C)c1nc(N)c2ncc(S)nc2n1
InChIKey: DHIJTHGHDMBJQV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.28, ALogP 0.36, HBA 7, HBD 2, PSA 80.82, QED 0.68
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1CC1CCCO1
InChIKey: CJXQFGTWDWBYMT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487, ALogP 4.22, HBA 6, HBD 0, PSA 77.84, QED 0.43
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1
InChIKey: UOJNPPIBMFRDNJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.26, ALogP 2.75, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIKey: XDBAGEKUKUYJDS-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 463.57, ALogP 5.61, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12
InChIKey: OJJVRDWVTRQDPI-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 271.36, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCCCOP(=O)(OCCCC)C1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21
InChIKey: YTKZIUFDINVYGN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.55, ALogP 5.4, HBA 6, HBD 1, PSA 98.77, QED 0.32
Compound (SMILES): CC(C)CCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: RPPDBLLMCILWFT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.5, ALogP 2.65, HBA 6, HBD 3, PSA 131.49, QED 0.55
Compound (SMILES): CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: GPVLHZKWWXNMLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.87, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1
InChIKey: JNUIQGKVFFMDLX-GDNBJRDFSA-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 442.86, ALogP 4.22, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): CCOC(=O)c1cc(C(=O)NC(C)c2ccccc2)c(C)nc1O
InChIKey: FRPCGQFHTCYOCQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1774.28 nM (pChEMBL 5.750999927520752)
Descriptors: MW 328.37, ALogP 2.76, HBA 5, HBD 2, PSA 88.52, QED 0.82