lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(S)=NCC(c1cccnc1)N(C)C
InChIKey: CGRAGOYECIKOMO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 74615 nM (pChEMBL 4.130000114440918)
Descriptors: MW 314.46, ALogP 3.39, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccc2Cl)no1
InChIKey: YGOUZPYDZRKDKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.73, ALogP 4.25, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1OC
InChIKey: LYXSDSOWXJTIFZ-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 400.44, ALogP 4.5, HBA 7, HBD 0, PSA 75.2, QED 0.42
Compound (SMILES): Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=NO)C2C)cc1
InChIKey: WRAFTAVDGKMKAB-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 322.45, ALogP 4.79, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): COc1cc(-c2nc3oc4ccccc4c(=O)c3c(=O)n2Cc2ccco2)cc(OC)c1OC
InChIKey: SLFSXVVIXBYCDQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.44, ALogP 3.84, HBA 9, HBD 0, PSA 105.93, QED 0.35
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12
InChIKey: OBXCWWZWQQDMOY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4)c3C)C(=N)N2O1
InChIKey: IETCWNQSLROKHI-RZZJTRJGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.39, ALogP 3.54, HBA 4, HBD 1, PSA 70.68, QED 0.85
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)cc1
InChIKey: NJBQVRBAOLADEO-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 352.85, ALogP 4.83, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): Cc1cc(C)n(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1
InChIKey: TYHHSJRGWDJSBH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.43, ALogP 5.35, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: PTGGRWFHHILYEO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c(C)c1
InChIKey: SYBAWCURQZZXKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.59, ALogP 4.65, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C
InChIKey: FSSFRUPTSRSZCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.37, ALogP 3.7, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): COc1ccc(NC2=C3CC(C)CC=C3N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: PGXBXPZFKWINTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 4.73, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): N#CCC(=N)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: UUXVGGNMQLFUBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.74, ALogP 2.35, HBA 3, HBD 1, PSA 54.12, QED 0.66
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1cnccn1
InChIKey: PONWVCRSIBXASB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.48, ALogP 3.9, HBA 5, HBD 1, PSA 88.33, QED 0.59
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21
InChIKey: RSUZZOYXSVEOBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1Nc1ccccc1
InChIKey: JTIMILPRKMFOMI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.24, ALogP 4.03, HBA 2, HBD 2, PSA 38.05, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(S)=NC3CCCCC3)CC2)c1
InChIKey: CXYWYPGHWJZAQV-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 371.47, ALogP 4.45, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): CC(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1cccnc1
InChIKey: ZDZQRBHKHMWDSY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 4.26, HBA 4, HBD 1, PSA 65.79, QED 0.85
Compound (SMILES): CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: ZYQJAAIPIQIGKK-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 471.35, ALogP 1.14, HBA 9, HBD 3, PSA 117.41, QED 0.43
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1nccs1
InChIKey: HVPONRJUCLDLFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.35, ALogP 1.2, HBA 8, HBD 3, PSA 116.68, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: FCYLIPQWSCAJEI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.43, ALogP 2.21, HBA 6, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)CSc2nnnn2C(C)C)c(C)c1
InChIKey: PKSDBOHRJIKZGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.63
Compound (SMILES): C=CCOc1ccccc1C1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GEGWULGTCIMPAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 3.5, HBA 7, HBD 1, PSA 85.82, QED 0.77
Compound (SMILES): CCCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIKey: LFIWTCWXMULTPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 2.81, HBA 5, HBD 0, PSA 48.93, QED 0.74
Compound (SMILES): N#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1
InChIKey: BQPBTSDVGARJHD-SAPNQHFASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.5, ALogP 3.71, HBA 7, HBD 0, PSA 61.62, QED 0.62
Compound (SMILES): Cc1cc(C(=O)CSc2nncn2C)c(C)n1-c1ccccc1
InChIKey: RLUARRHHWDZDFP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.43, ALogP 3.2, HBA 6, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1
InChIKey: AEUVACXSTSXSIX-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 281.36, ALogP 3.92, HBA 4, HBD 0, PSA 42.16, QED 0.68
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1O
InChIKey: IOBCYWIQTKLRLD-GHXNOFRVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.19, ALogP 3.51, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: QMDBUAMFOQDGNW-GXDHUFHOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.37, ALogP 4.15, HBA 5, HBD 0, PSA 62.98, QED 0.54
Compound (SMILES): C/C(Cl)=C/CSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: DEVBVRPBSDKQFA-VURMDHGXSA-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 323.83, ALogP 3.54, HBA 6, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): O=C1c2ccccc2-c2onc3c(N4CCN(CCO)CC4)cc(N4CCN(C(=O)c5ccco5)CC4)c1c23
InChIKey: AIDOUQNAWKQKMV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9925 nM (pChEMBL 5.002999782562256)
Descriptors: MW 527.58, ALogP 2.71, HBA 9, HBD 1, PSA 106.5, QED 0.37
Compound (SMILES): CN1CCN(CC(=O)Nc2nnc(-c3cccs3)s2)CC1
InChIKey: SWBSSOSKHOTSJZ-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 323.45, ALogP 1.45, HBA 7, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)OCC(C)C)s1
InChIKey: WASXKSDNVWDTOJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.38, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nccnc3c2)c(C)c1
InChIKey: MXISCXPCMAOWBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.33, ALogP 3.5, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1onc(NC(=O)c2ccc(Cl)cc2Cl)c1Br
InChIKey: FQNMJUAIBRTCBS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350, ALogP 4.3, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): COc1cccc(NC(S)=NC(C)c2ccc(OC)c(OC)c2)c1
InChIKey: ZBCDYAWEIJXMSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.45, ALogP 4.17, HBA 4, HBD 2, PSA 52.08, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Cl
InChIKey: LMZMURZVCYYPQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.78, ALogP 4.85, HBA 5, HBD 0, PSA 76.3, QED 0.51
Compound (SMILES): COc1ccc2c(COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIKey: FVSIEBSXJMRLAD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.48, ALogP 3.18, HBA 6, HBD 1, PSA 94.84, QED 0.56
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)CC2c2ccccc2)c1C(=O)OCC
InChIKey: JSLWMMDDPWYOOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.51, ALogP 3.01, HBA 9, HBD 0, PSA 115.98, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1
InChIKey: JOBLSJOAZPWBLI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 310.78, ALogP 3.15, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc(N)c(C(=O)c2ccc(Br)cc2)c1
InChIKey: WQYHOTVCSYGKMT-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 290.16, ALogP 3.57, HBA 2, HBD 1, PSA 43.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(C#N)c(Nc2ccc3c(c2)OCCO3)n1
InChIKey: DCMQCOMQASORMW-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 281.31, ALogP 3.08, HBA 5, HBD 1, PSA 67.17, QED 0.92
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1c(F)ccc([N+](=O)[O-])c1F
InChIKey: SXWANEUGKHOYOT-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 414.37, ALogP 3.56, HBA 6, HBD 1, PSA 107.13, QED 0.52
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OC)nc2)C1=O
InChIKey: JEFHPHCIXRTTSV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.39, ALogP 1.89, HBA 5, HBD 2, PSA 100.63, QED 0.76
Compound (SMILES): Cc1cc(O)nc2c(N=Nc3ccc(O)cc3)c(N)nn12
InChIKey: ULGKJVGYTSXNNV-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 284.28, ALogP 2.45, HBA 8, HBD 3, PSA 121.39, QED 0.62
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1
InChIKey: FMNQOZWAIXCPQI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.44, ALogP 2.86, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC(C(=O)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2)N1C(=O)c2ccccc2C1=O
InChIKey: KVJSDZCNIKBYAP-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 467.55, ALogP 2.77, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)S(C)(=O)=O)cc1
InChIKey: PIXMSLZVDOQSLL-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 342.42, ALogP 3.22, HBA 4, HBD 1, PSA 70.5, QED 0.79
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NN)sc2c1
InChIKey: SXPAHRIQWOIDAN-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 256.71, ALogP 2.17, HBA 4, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)c(C)n1
InChIKey: QDTMIVJKAAYICR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 4.55, HBA 4, HBD 2, PSA 57.08, QED 0.54
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(F)cc1
InChIKey: FXRFMCDLHSKARY-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 = 2008.71 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.27, ALogP 1.75, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: NOUUOAPOBMUTGV-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 435.55, ALogP 4.6, HBA 5, HBD 0, PSA 82.83, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1
InChIKey: DSGXRDCOIHRDKH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 530.63, ALogP 2.14, HBA 9, HBD 2, PSA 113.95, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: LFJUVPBDHBBXKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.28, ALogP 2.73, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cn1
InChIKey: LTTWSZKMDWOWJB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.21, ALogP 1.94, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): O=P(Cc1cc(Br)ccc1O)(c1ccccc1)c1ccccc1
InChIKey: RFFGNYWPGOTCAB-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 387.21, ALogP 4.67, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c1C
InChIKey: VCSSDUYRIRXMPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 3.63, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1
InChIKey: IXWIWOMPJRKDHC-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 370.41, ALogP 3.41, HBA 6, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1
InChIKey: LVAULVAHYWWAQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.21, ALogP 4.94, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)cc1OC
InChIKey: HZVUZKPJBLNIDJ-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 399.45, ALogP 4.87, HBA 5, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)N1CC1CCCO1.F[B-](F)(F)F
InChIKey: MXZIBCLJLZKLCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 4.41, HBA 3, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): Cc1nc(O)nc(O)c1NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: SGZZQVYHLYLKEX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.44, ALogP 2.87, HBA 8, HBD 4, PSA 136.91, QED 0.37
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: MODVAHYVWAMINN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 4.11, HBA 5, HBD 3, PSA 79.4, QED 0.55
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)C2c1ccccc1
InChIKey: GCTAIVHFYUHIFZ-XMHGGMMESA-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 385.49, ALogP 4.73, HBA 7, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): COCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: HZCHKJSROOTQJN-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 354.71, ALogP 2.66, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: BEINFGBHDAIZHG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.34, ALogP 4.13, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: VSHNRASUUBQGMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.29, ALogP 2.31, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)NC(c1ccccc1)c1ccccc1
InChIKey: BCMYMRRKOJZLCJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.54, ALogP 5.34, HBA 3, HBD 2, PSA 57.78, QED 0.31
Compound (SMILES): O=C(CCC1CCCCC1)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1
InChIKey: MYHQHPUWOWUUQI-KAYWLYCHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.68, ALogP 4.38, HBA 5, HBD 2, PSA 68.17, QED 0.52
Compound (SMILES): Cc1cccc(C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)n1
InChIKey: XNKQCJMDVZJRHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 507.51, ALogP 6.42, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): COCCN(Cc1ccccc1)C(S)=Nc1ccc(Cl)cc1
InChIKey: ZEHIQPPQGCBJLA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.87, ALogP 4.41, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIKey: MDJIHKQIBYSRJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 4.51, HBA 5, HBD 2, PSA 91.22, QED 0.63
Compound (SMILES): CCOC(=O)CNc1[nH]cnc2ncnc1-2
InChIKey: FRWPZDCYVQSDRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.22, ALogP 0.28, HBA 6, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): CCC1NC(SC)=NC(C)=C1C(=O)c1ccccc1.I
InChIKey: URUWZUPRKGVAFK-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 274.39, ALogP 3.24, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: LHRJHMDQIQUMPG-CMDGGOBGSA-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 354.36, ALogP 3.64, HBA 7, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2F)cc1
InChIKey: ZFHZUONOFFDLDV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.39, ALogP 2.14, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12
InChIKey: CJWPVUGGJZFAAF-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 364.52, ALogP 3.78, HBA 7, HBD 0, PSA 58.98, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: IJJOUZJMMSLNEG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.4, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O
InChIKey: QZLMIUVUIJWPFI-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 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 421.54, ALogP 4.26, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1OC
InChIKey: BZZMCZLAOZCLLC-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  62160 nM (pChEMBL 4.205999851226807)
Descriptors: MW 422.51, ALogP 4.24, HBA 5, HBD 0, PSA 68.2, QED 0.6
Compound (SMILES): C=CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: YMCKZZRYBAGYJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.9, ALogP 2.8, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)ccc1OCC(N)=O
InChIKey: NFLGHYKMFXKCOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.41, ALogP 1.56, HBA 8, HBD 3, PSA 162.16, QED 0.54
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1
InChIKey: MDKSDVPAUWACQY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.43, ALogP 2.6, HBA 9, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIKey: HVIVNCUXWMPBIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.44, ALogP 3.29, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)cc1
InChIKey: AYMYBVLHBKEGED-ONNFQVAWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.82, ALogP 4.5, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1
InChIKey: KYAVHXQIMAJQHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.6, ALogP 4.54, HBA 5, HBD 2, PSA 63.13, QED 0.37
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: MCBWVKXJUQROEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.41, ALogP 1.7, HBA 8, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: ZEZVXDDHYXHEGD-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 424.48, ALogP 4.31, HBA 8, HBD 1, PSA 95.32, QED 0.4
Compound (SMILES): Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12
InChIKey: VLKQXFFNKIHBKB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59