lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OC(=O)c2nc(SCc3ccccc3F)ncc2Cl)c1
InChIKey: YOYSVIZVPUHZIE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.85, ALogP 5.09, HBA 5, HBD 0, PSA 52.08, QED 0.26
Compound (SMILES): Cl.Clc1ccccc1CN(Cc1ccco1)Cc1nnnn1C1CCCC1
InChIKey: IRPXIRZTYOVJIY-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 371.87, ALogP 4.24, HBA 6, HBD 0, PSA 59.98, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCC(Cc3ccccc3)CC1)c(C)n2C
InChIKey: ZCXJDVQGWDEQDD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.54, ALogP 4.48, HBA 4, HBD 1, PSA 37.63, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-HSRLECSKSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1Cc1ccccc1
InChIKey: GAZGONOEPFBXGB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.34, ALogP 2.24, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): Cn1nc(C(=O)OCc2ccccc2F)c2ccccc2c1=O
InChIKey: NXSDJFVSLOCDFT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.3, ALogP 2.43, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1
InChIKey: FVNXHIWCRLAEGR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 284.34, ALogP 2.7, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1
InChIKey: YSOIBWNRSGTFHC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2
InChIKey: SQTQKXZXYWQYJX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2sccc2n1Cc1ccccc1
InChIKey: UMMCCSNASABNMS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.52, ALogP 5.2, HBA 3, HBD 2, PSA 49.82, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)cc1
InChIKey: GTGIKNIFMCNNKP-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.32, ALogP 4.29, HBA 4, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1C
InChIKey: ATCFEHGVDSQIDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1cc(C)c2nc(N=C(N)NC(=O)c3ccccc3)nc(C)c2c1
InChIKey: GPZTUKUFBNZODX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.4, ALogP 2.93, HBA 4, HBD 2, PSA 93.26, QED 0.56
Compound (SMILES): c1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: RWKAIPRJUBIJRL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2N2CCOCC2)cc1
InChIKey: BCZOVWQMQJBSST-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 2.32, HBA 6, HBD 1, PSA 66.93, QED 0.88
Compound (SMILES): Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1
InChIKey: SONAJNQDRUOQHK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.98, ALogP 3.74, HBA 7, HBD 0, PSA 62.97, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: OWGPGVCFGYYWGB-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 304.74, ALogP 1.14, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIKey: BBRPNJVXRXNSIN-VOTSOKGWSA-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 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FLFUAIGBRVFFNJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.46, ALogP 4.14, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccccc2Cl)[nH]1
InChIKey: FFKUVJQQTGMJNK-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 364.9, ALogP 4.01, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIKey: FAZAOASEFRPREN-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 369.47, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1
InChIKey: USRRMYRHBGLLMG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.31, ALogP 4.62, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1
InChIKey: AWTLVOFTBSNDPK-UKTHLTGXSA-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 301.39, ALogP 3.68, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIKey: BNFRLAFPQZSOCL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.57, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cn1ccnc1SC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PWJBCPVCTBYOBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.45, ALogP 4.94, HBA 5, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UXPDAIRBPHPGNP-WMZJFQQLSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.2, ALogP 3.08, HBA 6, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: PUUCZUBNYUXKOS-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 265.36, ALogP 3.75, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1
InChIKey: CRPVEYJDZFFWTM-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 371.47, ALogP 3.12, HBA 7, HBD 0, PSA 80.98, QED 0.59
Compound (SMILES): CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: DPIFUIZFNOZKRB-OHUGHZGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.56, ALogP 5.29, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC
InChIKey: APPISXLWZYHSDY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.28, ALogP 3.13, HBA 6, HBD 1, PSA 85.95, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1
InChIKey: HLYYKOZGSITHEF-QPJJXVBHSA-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 262.7, ALogP 3.29, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: SMXDSFKCGCQAEX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1
InChIKey: HWQWXNVRZGVXKX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.37, ALogP 1.79, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(NN)nc3ccccc3c2=O)c(C)c1
InChIKey: VPRDMRXPNSOQDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccco1
InChIKey: IPJRKZXWEJJHPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.3, ALogP 3.12, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIKey: DBMRKGDJNJUXND-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. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.76, ALogP 2.88, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCc3cccc(OC)c3OC)[nH]c2c1
InChIKey: KEKZGNROXIXMLU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.54, ALogP 5.27, HBA 5, HBD 2, PSA 72.58, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: FAZNWJVYUDNPGI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1
InChIKey: VRBPCAHAXLWUAZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 257.12, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)/C=C/C=C/c1ccccc1)C(=O)N2
InChIKey: OIXSHZJIDWYQQO-NXZHAISVSA-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 333.39, ALogP 3.36, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cn1c(NC(=O)c2ccco2)c(-c2ccccc2)c(=O)c2ccccc21
InChIKey: JTTMFRKBNODIRN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.37, ALogP 4.05, HBA 4, HBD 1, PSA 64.24, QED 0.61
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3cccc(C)c3)CC2=O)cc1
InChIKey: RFACJZNSJVJXQO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: OQCLWPPJNYTFNO-AHPXHXAKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 517.63, ALogP 4.77, HBA 8, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1
InChIKey: NIXCWEPEYWNRAG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.43, ALogP 2.05, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: HCUQSUHFOXPUOJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1
InChIKey: QLSMJIVZRRKZTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: OFSLNOSIVSEZCL-KYIGKLDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.41, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIKey: VOLSKMCUQLGUPY-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 328.21, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1
InChIKey: JRGTTZZSNMTLHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.33, ALogP 2.28, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC(=O)/N=C(\N)Nc1nc2cc(C)ccc2o1
InChIKey: FJXIFRYGOHHBGT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.24, ALogP 1.41, HBA 3, HBD 2, PSA 93.51, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)c1
InChIKey: LVHQITDWUSSDSJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1
InChIKey: WLOGZOSBCPMUGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.54, ALogP 2.6, HBA 9, HBD 1, PSA 112.66, QED 0.29
Compound (SMILES): Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1
InChIKey: AQVVJHLDXNHTJW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.43, ALogP 1.88, HBA 8, HBD 2, PSA 99.08, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: JDJIWCZWIJBATK-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 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: CIMODAYLDJTLPX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.37, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZYCSRVRFRYLACL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.6, ALogP 3.76, HBA 5, HBD 2, PSA 105.78, QED 0.7
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: ZIJYOGLJCPFJBL-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.94, ALogP 4.95, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COCCCNC(=O)NC(=O)c1ccccc1
InChIKey: JVCFQVFBMQKQMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.27, ALogP 1.16, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): Br.COc1ccccc1Nc1nc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cs1
InChIKey: RPFWNQZWMHXFIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O
InChIKey: NCCZEUSBCPPRKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.34, ALogP 2.75, HBA 3, HBD 1, PSA 24.39, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)N3CCS(=O)(=O)N=C3S2)cc1
InChIKey: TZKOLZOMCNWZAZ-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 402.5, ALogP 3.28, HBA 6, HBD 0, PSA 68.2, QED 0.78
Compound (SMILES): c1nc(Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1
InChIKey: JFJFKBIQVVEVGV-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 312.4, ALogP 3.27, HBA 6, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1
InChIKey: VXUMRZLQTNIODP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.42, ALogP 4.03, HBA 7, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1
InChIKey: BCJDTHOAEVWTPQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.65, ALogP 4.76, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1
InChIKey: QDFVGODRQZAPCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.44, ALogP 1.97, HBA 10, HBD 1, PSA 125.3, QED 0.44
Compound (SMILES): Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: VRYXFIVTOLEXJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC
InChIKey: VUDJVHZGAAAGGD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.25, ALogP 2.8, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIKey: IKMAGILBALHHQY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCC(C)c1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: BOTHQZDCJHFCPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.53, ALogP 5.47, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RGSLYFVYRJABDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N(CCC#N)c2ccccc2)c1C#N
InChIKey: FMFUVEUGPVZOIG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.42, ALogP 3.01, HBA 6, HBD 1, PSA 101.01, QED 0.8
Compound (SMILES): CC(C)c1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: ZGEPBEZNBKLBQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 4.52, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C1NCC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3
InChIKey: COZZDQJATFYRJY-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 302.21, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)C(c3ccccc3)c3ccccc3)nc12.Cl
InChIKey: HHQWPZJDRRELGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.62, ALogP 5.42, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: RNDKWBVFHCNXLG-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 423.47, ALogP 4.09, HBA 6, HBD 1, PSA 94.84, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: XTZFJILBZYFWTA-CQSZACIVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.44, ALogP 3.33, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: RZNFQZYLTPTKNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.23, ALogP 4.73, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2ccc(C)o2)c1
InChIKey: WPNRKSLKGMWAJF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 2.73, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCc1c2c(nc3cccc(C(C)C)c13)-c1cccc(=O)n1C2
InChIKey: RUGKMAFTFDWTJG-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 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
InChIKey: MJOCVBACERLEDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.56, ALogP 4.13, HBA 8, HBD 1, PSA 88.14, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O
InChIKey: HSRCLZZBSKZNHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.12, ALogP 4.38, HBA 6, HBD 1, PSA 119.65, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3sc(C(N)=O)c(N)c3c3c2CCCC3)cc1
InChIKey: UHJQIWYGQGENTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.45, ALogP 3.83, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(O)nc2c1
InChIKey: WINQACFRSJBHQY-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 460.56, ALogP 4.68, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1
InChIKey: DAMWJDUSFGFSBG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.55, ALogP 2.63, HBA 7, HBD 0, PSA 89.29, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc(NO)nc2)cc1
InChIKey: WYIJGMIZURWDMH-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 232.2, ALogP 1.85, HBA 6, HBD 2, PSA 101.18, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: OMFZBNNMFYZSHY-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 68740 nM (pChEMBL 4.159999847412109)
Descriptors: MW 418.47, ALogP 2.32, HBA 6, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O
InChIKey: RLSULNCTTSIHCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.48, ALogP 3.35, HBA 5, HBD 1, PSA 67.33, QED 0.69
Compound (SMILES): Fc1ccc(C2c3cccn3CCN2C(S)=Nc2cccc(Br)c2)cc1
InChIKey: XDDCEHSXZIYQLG-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 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33