lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=N/O)nc2c1
InChIKey: IPEUWXJGNKVUTC-NTEUORMPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 200.2, ALogP 1.57, HBA 4, HBD 2, PSA 85.06, QED 0.42
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2c[nH]c3ccccc23)n1
InChIKey: CLGRTOVBOFQRGY-APSNUPSMSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.29, ALogP 1.57, HBA 6, HBD 2, PSA 118.21, QED 0.43
Compound (SMILES): CCOC(=O)/C=c1\sc2n(c1=O)CCN=2
InChIKey: ARQXYDLGZDPYOB-WAYWQWQTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.26, ALogP -1.11, HBA 6, HBD 0, PSA 60.66, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: GUQGVNCMOYZRHM-XNTDXEJSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccccc1F
InChIKey: DHCXURXXDKBDQU-OXUBWTJQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.74, ALogP 5.11, HBA 6, HBD 2, PSA 98.83, QED 0.27
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: OOCGTGSMQPXZCW-QGOAFFKASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.44, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): COc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21
InChIKey: ZBJSDSFOFZMHBX-BKUYFWCQSA-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 494.57, ALogP 2.86, HBA 9, HBD 0, PSA 88.35, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1
InChIKey: OJXJFHGWKNZSAB-NBYKJDAVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 532.62, ALogP 3.79, HBA 9, HBD 0, PSA 96.19, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HIWHPSBBUHMBJI-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.23, ALogP 5.03, HBA 4, HBD 2, PSA 66.21, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VLULIDRCXSGYBE-KEBDBYFISA-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 324.41, ALogP 2.91, HBA 3, HBD 3, PSA 75.43, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)s1
InChIKey: OCRDEAMLLVDZKT-ACAGNQJTSA-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 322.31, ALogP 0.43, HBA 9, HBD 3, PSA 156.63, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1
InChIKey: JSOONLWDVGTLNT-ZCXUNETKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.39, ALogP 3.7, HBA 4, HBD 0, PSA 47.5, QED 0.72
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(OCc3ccccc3)cc2)ccc1Cl
InChIKey: RCPMJFORSRKMPF-YDZHTSKRSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19960 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.83, ALogP 5.06, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: GUHVLTSSVAHUPR-XIEYBQDHSA-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 366.47, ALogP 5.36, HBA 4, HBD 0, PSA 33.42, QED 0.45
Compound (SMILES): COc1cc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: SFADZUMHIJUGAX-YBFXNURJSA-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 344.37, ALogP 3.25, HBA 6, HBD 2, PSA 89.38, QED 0.59
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3cccc(N4C(=O)CCC4=O)c3)n(C)c12
InChIKey: GHGGCQZSFBRNAS-DQRAZIAOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.47, ALogP 2.95, HBA 6, HBD 0, PSA 80.97, QED 0.62
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1
InChIKey: ABCXJIGKWRYVEV-ZBKNUEDVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.68, ALogP 3.92, HBA 7, HBD 1, PSA 115.56, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIKey: YIHKBLPGCULFOA-JFLMPSFJSA-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 442.57, ALogP 4.44, HBA 5, HBD 2, PSA 87.96, QED 0.45
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc(OC)c1O
InChIKey: BLBIRQAGVGRVEH-FRKPEAEDSA-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 360.4, ALogP 1.87, HBA 9, HBD 3, PSA 110.44, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1
InChIKey: KKSDFZWOYYEJEI-CIAFOILYSA-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 409.35, ALogP 3.18, HBA 8, HBD 1, PSA 133.27, QED 0.21
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: CMFDCNUOBRNPHW-AWQFTUOYSA-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 393.3, ALogP 4.64, HBA 6, HBD 1, PSA 52.3, QED 0.51
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1
InChIKey: CDKLQCPPFNJWII-SSDVNMTOSA-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 = 5234 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.87, ALogP 4.77, HBA 7, HBD 2, PSA 97.22, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1
InChIKey: DVXJGPGUEQIUTM-QOCHGBHMSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: YGBBADIXIZJDND-NTEUORMPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.32, ALogP 2.81, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: JWXCVJIAMZRIRC-KNTRCKAVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.42, ALogP 4.01, HBA 5, HBD 1, PSA 71.78, QED 0.83
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cncc(Br)c1
InChIKey: ZQKDKPUKDQWJIB-PGGKNCGUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.26, ALogP 3.56, HBA 7, HBD 1, PSA 99.11, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)c(O)c1
InChIKey: QWJBFGPPKJGMIU-VXLYETTFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 1.79, HBA 6, HBD 2, PSA 90.71, QED 0.63
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: WOMHHGKUEHXHFL-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nnc(C)n3N)c2C)cc1.Cl
InChIKey: HLEXGRQCMRJUOH-ZIOFAICLSA-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 339.4, ALogP 2.16, HBA 8, HBD 2, PSA 95.28, QED 0.42
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GDELURXDWOVYLW-JVWAILMASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.54, ALogP 4.44, HBA 6, HBD 2, PSA 114.29, QED 0.26
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C(C)=C/c2ccco2)nnc1-c1ccccc1
InChIKey: OBVJTZIZWYNKSG-XLLHXKPXSA-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 395.49, ALogP 3.86, HBA 7, HBD 1, PSA 85.31, QED 0.36
Compound (SMILES): COc1ccc(/C=N/N=C(/N)N[N+](=O)[O-])c(OC)c1
InChIKey: JBGNSGHDTKKNKE-WUXMJOGZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.25, ALogP 0.13, HBA 6, HBD 2, PSA 124.37, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccs1
InChIKey: CAFXEPQMHNKEOB-LDADJPATSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1cccc(O)c1
InChIKey: ASYHLWBMSJNFOC-FZSIALSZSA-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 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2OC)CC1
InChIKey: JMRGYSJIBZRAPH-HIXSDJFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.36, ALogP 3.57, HBA 6, HBD 1, PSA 66.4, QED 0.32
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: LXBKQPKSTVRBKQ-SSDVNMTOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(C2CC2)[nH]n1
InChIKey: VKPJUJZSHDLPGU-NTUHNPAUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 1.64, HBA 4, HBD 2, PSA 83.28, QED 0.63
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(OC)c1O
InChIKey: DRFFFOQDDZQKTC-OVCLIPMQSA-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 306.34, ALogP 2.69, HBA 7, HBD 2, PSA 80.15, QED 0.5
Compound (SMILES): O/N=C\c1ccccc1Oc1ccc(F)cc1
InChIKey: QWFPFUYGALRYMA-DHDCSXOGSA-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 231.23, ALogP 3.43, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIKey: MYOBEBDVOCXGBI-LICLKQGHSA-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 352.8, ALogP 2.42, HBA 5, HBD 1, PSA 76.99, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccc(N2CCCC2=O)c1
InChIKey: QONLWFCNEYLDKA-GZTJUZNOSA-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 297.31, ALogP 2.17, HBA 4, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c1O
InChIKey: YTOULNNBYOSGMM-CVKSISIWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 2.8, HBA 5, HBD 3, PSA 100.02, QED 0.39
Compound (SMILES): COc1ccc(/C=N/c2cccnc2N)cc1
InChIKey: LBKYVXICHGESFA-CXUHLZMHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 227.27, ALogP 2.42, HBA 4, HBD 1, PSA 60.5, QED 0.82
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCCCC2
InChIKey: QWMRXFGGEHXIIP-LICLKQGHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.36, ALogP 4.23, HBA 4, HBD 0, PSA 49.29, QED 0.61
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2
InChIKey: QLBWWLSFFUHUJQ-LICLKQGHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 4.7, HBA 4, HBD 0, PSA 36.15, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccs2)[nH]n1
InChIKey: SYDGILBKBXVCJW-WUXMJOGZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.38, ALogP 2.21, HBA 7, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGXXBEBMZAVWKW-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.78, ALogP 3.17, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(C)cc1
InChIKey: NXPWLSZFBIFKLI-XFFZJAGNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.22, ALogP 1.79, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2nncc3ccccc23)cc1Br
InChIKey: FOJMLYSDDKLPGW-CNHKJKLMSA-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 422.08, ALogP 4.31, HBA 5, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1nnc(O)c2ccccc12)c1ccccc1
InChIKey: FWUWEAZKNWCZME-STBIYBPSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 4.11, HBA 6, HBD 3, PSA 116.57, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: SLAKSMJWYKBNOQ-PXLXIMEGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.46, ALogP 2.88, HBA 7, HBD 0, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCc2ccccc2)cc1O
InChIKey: GNTCSCFWZJOXGI-LDADJPATSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1-n1nc(C)c(/C=N/c2cccc3nsnc23)c1O
InChIKey: QTTLPAZWBPVUPY-AWQFTUOYSA-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 428.32, ALogP 4.71, HBA 7, HBD 1, PSA 76.19, QED 0.48
Compound (SMILES): N#Cc1c(/N=C/N2CCCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: PBZZQWVRVASUDK-LFVJCYFKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 5.24, HBA 3, HBD 0, PSA 52.53, QED 0.48
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1ccncc1
InChIKey: IZMVXNJRIXIGGM-CUQLSPFUSA-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 251.29, ALogP 2.51, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIKey: TZPMEOAXHJDLAQ-HMMYKYKNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.47, ALogP 4.34, HBA 5, HBD 1, PSA 54.6, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccncc1
InChIKey: RQEIIFCRPGBNDP-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.18, ALogP 2.67, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
InChIKey: DYXFNDRXWAWZBN-LTGZKZEYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.83, HBA 4, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: SLHJHSKSGYFSFY-MKMNVTDBSA-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 359.21, ALogP 2.63, HBA 6, HBD 2, PSA 114.11, QED 0.28
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(O)cc1O
InChIKey: FBMJMTBZPYSEOJ-FRKPEAEDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  63650 nM (pChEMBL 4.196000099182129)
Descriptors: MW 319.34, ALogP 1.04, HBA 6, HBD 4, PSA 111.02, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)ccc1OCc1ccc(F)cc1
InChIKey: SFPQFPKLHBGWAW-KBKYJPHKSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.49, ALogP 2.85, HBA 11, HBD 2, PSA 155.57, QED 0.26
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C\c2ccco2)cc1
InChIKey: BJAUFAVTIGZQNT-UKKFYFCDSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6674 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.37, ALogP 1.96, HBA 5, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)o1
InChIKey: KQIXQFMKEXGIKY-AWQFTUOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.45, ALogP 2.19, HBA 11, HBD 2, PSA 150.25, QED 0.26
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/n2c(S)nnc2CC)cc1Br
InChIKey: KNBJCOHPCICVQA-CAOOACKPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.17, ALogP 4.1, HBA 6, HBD 1, PSA 52.3, QED 0.41
Compound (SMILES): N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccccc2)n1
InChIKey: BBZLLQZQZBAWOS-RQZCQDPDSA-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 298.38, ALogP 1.63, HBA 5, HBD 2, PSA 92.02, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(Cc3ccccc3)S2)ccc1O
InChIKey: CSBPGIJGWXMQNB-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 2.57, HBA 6, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): CCSC1=C(C#N)C(c2cccs2)/C(=C(\O)OC)C(C)=N1
InChIKey: XMFXJXUZKLRSNC-NTCAYCPXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.44, ALogP 4.21, HBA 6, HBD 1, PSA 65.61, QED 0.84
Compound (SMILES): COc1cc(N/N=C/c2ccc(N(C)C)cc2)ncn1
InChIKey: XGGNUGRXIMDYEI-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 2, HBA 6, HBD 1, PSA 62.64, QED 0.67
Compound (SMILES): Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1
InChIKey: RMFSQOLVBVQBGA-FBCYGCLPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 327.31, ALogP 3.56, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): CCN(CCC#N)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(C)c1
InChIKey: IEYQDFZDQPQRQW-UDWIEESQSA-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 338.42, ALogP 2.99, HBA 7, HBD 2, PSA 97.43, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: GNDOBYUUADCSCP-UDWIEESQSA-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 320.35, ALogP 2.8, HBA 4, HBD 1, PSA 75.6, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: LVPLVKKMXBECCD-BUVRLJJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 4.14, HBA 5, HBD 1, PSA 69.15, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CMNLIKIXXZIEFF-YBFXNURJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.35, ALogP 2.56, HBA 7, HBD 2, PSA 122.65, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)ccc1O
InChIKey: KSFOBCAQLCYHPA-MFKUBSTISA-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 467.55, ALogP 3.29, HBA 6, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2F)S1
InChIKey: UPRAQWFUJMSLDD-LGJNPRDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.5, ALogP 3.48, HBA 7, HBD 2, PSA 101.38, QED 0.51
Compound (SMILES): CCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1
InChIKey: PJTFGPOOLJITBC-PEZBUJJGSA-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 291.44, ALogP 3.57, HBA 3, HBD 1, PSA 29.32, QED 0.88
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)s1
InChIKey: IDRBCLHATGFABF-REZTVBANSA-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 392.11, ALogP 4.97, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CC/N=C1\S/C(=C\c2cn(CC)c3ccccc23)C(=O)N1CC
InChIKey: ORGAEAUNIOWANL-UGZHYMOWSA-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 327.45, ALogP 3.97, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HJFFZGUYMUWPSQ-NHFJDJAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.45, ALogP 2, HBA 8, HBD 0, PSA 114.64, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1O
InChIKey: AONRWMWHIJYAKK-CNHKJKLMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 15168.06 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.63, ALogP 3.49, HBA 6, HBD 2, PSA 114.06, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)o1
InChIKey: XJPBPQNKLVQFOI-WSDLNYQXSA-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 413.27, ALogP 4.69, HBA 4, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC
InChIKey: UWMJYKFGPNGLHE-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.86, ALogP 5.31, HBA 6, HBD 1, PSA 94.19, QED 0.31
Compound (SMILES): CC(C)n1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc21
InChIKey: YFELHOOTWHJDJX-UFFVCSGVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 355.83, ALogP 5.02, HBA 4, HBD 2, PSA 66.62, QED 0.5
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: URJQWFVIMOEBQD-SSDVNMTOSA-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 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: OGNUYRYEVRQURT-SRZZPIQSSA-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 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.81, ALogP 3.05, HBA 5, HBD 1, PSA 72.17, QED 0.57
Compound (SMILES): O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XRCYKIVYVCRJAM-BMSKXHDZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.62, ALogP -1.28, HBA 11, HBD 8, PSA 189.17, QED 0.11
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc3c(c2)OCCO3)n1
InChIKey: RXRHZSGSKMNQOQ-OVCLIPMQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.29, ALogP 1.71, HBA 7, HBD 2, PSA 88.86, QED 0.66
Compound (SMILES): Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br
InChIKey: NXYHMVNOZCEPCO-UBKPWBPPSA-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 433.13, ALogP 3.51, HBA 4, HBD 3, PSA 69.79, QED 0.39
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1cccc([N+](=O)[O-])c1
InChIKey: NUGXHRXXPNHYDL-UDWIEESQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.39, ALogP 2.37, HBA 8, HBD 1, PSA 105.78, QED 0.5
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(O)cc1O
InChIKey: SPISVIMODGWCIX-YBFXNURJSA-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 325.37, ALogP 2, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC
InChIKey: PPVOJXPATLBXCS-GZTJUZNOSA-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 275.42, ALogP 3.89, HBA 3, HBD 0, PSA 39.39, QED 0.47
Compound (SMILES): COC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: HFIDHOBZRQXZEX-KGENOOAVSA-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 351.41, ALogP 3.8, HBA 5, HBD 1, PSA 64.85, QED 0.4
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: DVCFPZMWHDJJJB-LICLKQGHSA-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 294.31, ALogP 2.8, HBA 5, HBD 2, PSA 79.37, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1
InChIKey: ITDHDJYCNGMZGP-WSDLNYQXSA-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 467.21, ALogP 4.38, HBA 4, HBD 1, PSA 39.07, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: PIPBZUGZTIFYNV-CNHKJKLMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.72, ALogP 3.38, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: YLPYHIGTTGYBFP-CHHVJCJISA-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 317.26, ALogP 1.48, HBA 7, HBD 1, PSA 116.2, QED 0.52