lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)cc1
InChIKey: HFRVXEVMZBAQTE-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 466.32, ALogP 2.74, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccccc1O
InChIKey: UWWKOPGYGCGNMT-PTNGSMBKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.56, ALogP 2.9, HBA 7, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCOCCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIKey: GJLGLAJBGRKMNU-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 403.5, ALogP 3.48, HBA 7, HBD 1, PSA 74.61, QED 0.55
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2ccc(Cl)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: OWZGZPOZDWUPKH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495, ALogP 5.41, HBA 6, HBD 0, PSA 78.26, QED 0.31
Compound (SMILES): COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SVIVMMZEEWBSST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.77, ALogP -0.59, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)c1
InChIKey: PTJLGTBDPCQJFX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.59, ALogP 4.44, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): CC(C)CC(=O)/N=C(\N)Nc1nc2ccccc2s1
InChIKey: QEZKNEHWQLCNBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.37, ALogP 2.6, HBA 3, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: JMBLIVGIZHWEOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.32, ALogP 1.39, HBA 5, HBD 1, PSA 99.78, QED 0.51
Compound (SMILES): Cc1cc(C)c[n+](CC(=O)c2cc3ccccc3oc2=O)c1.[Br-]
InChIKey: XHLCBBABRFKHHB-UHFFFAOYSA-M
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 294.33, ALogP 2.58, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1.O=C(O)C(=O)O
InChIKey: RMUTYTVQXQSHMU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.84, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1
InChIKey: ZRFQJYCHSMIZDK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.95, ALogP 4.44, HBA 6, HBD 1, PSA 86.24, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)ncc1NC(=O)Cc1ccccc1
InChIKey: MLHZGGKXRSQTJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 3.42, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1
InChIKey: PRSMBBMHKDXGRP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.82, ALogP 3.39, HBA 4, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): CC(C)C1Cc2c(sc3ncnc(NN)c23)CO1
InChIKey: RRELJWKCAHWREU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.35, ALogP 2.07, HBA 6, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): CC(C1CC2CCC1C2)n1c(S)nnc1-c1ccco1
InChIKey: BMFYLIVNFBIFOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 3.82, HBA 5, HBD 1, PSA 43.85, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nc5ccc(C)cc5[nH]4)CC3)CC2)c1
InChIKey: DAUNZUDONQTCMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.58, ALogP 4.05, HBA 4, HBD 1, PSA 55.47, QED 0.68
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: HNKOWXNLSAPIPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.42, ALogP 1.19, HBA 4, HBD 3, PSA 75.16, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccs3)C2)cc1
InChIKey: VRKBBDGXDMUOAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: DXPSVPVEHGUOPA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.3, ALogP 3.54, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)c2ccccc2C1=O
InChIKey: INWLYHNIDIUJHQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.3, ALogP 0.61, HBA 5, HBD 1, PSA 103.86, QED 0.82
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(=O)oc1
InChIKey: HJONGOISUBFXTA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.26, ALogP 1.61, HBA 3, HBD 1, PSA 59.31, QED 0.89
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccco2)o1)c1ccccc1
InChIKey: LUZHUPZFTYTIBR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.36, ALogP 2.57, HBA 7, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O
InChIKey: QIOPKDPYEYUMOE-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 273.34, ALogP 2.83, HBA 5, HBD 1, PSA 68.85, QED 0.92
Compound (SMILES): CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1
InChIKey: PWVNWHFCCOPFPM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.43, ALogP 3.03, HBA 5, HBD 2, PSA 107.8, QED 0.7
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1
InChIKey: SNYDDRBDECVYDS-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 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IONWFGIWECPFDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.57, ALogP 3.8, HBA 7, HBD 0, PSA 83.3, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CC2)cc1
InChIKey: SFWIDQRQRQQCCD-XYOKQWHBSA-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 = 36880 nM (pChEMBL 4.429999828338623)
Descriptors: MW 308.34, ALogP 2.27, HBA 4, HBD 2, PSA 90.8, QED 0.65
Compound (SMILES): O=C(NCc1ccncc1)NC1CCCCC1
InChIKey: GRFSYZCLGWVEOX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.31, ALogP 2.21, HBA 2, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIKey: WKBNNYBQXQGYRD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.48, ALogP 3.2, HBA 5, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): COC(=O)COc1ccc2cccc(-n3cnnn3)c2c1
InChIKey: HAWQMLKDYFIFPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.28, ALogP 1.37, HBA 7, HBD 0, PSA 79.13, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: JDNMTFOIDXVXSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.62, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GHCRWJJZTZBSET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.42, ALogP 1.63, HBA 8, HBD 1, PSA 124.44, QED 0.49
Compound (SMILES): CCCC(O)(CCC)C(=O)NN(C(=O)OC)c1ccccc1
InChIKey: VAVYOFUVAPNMFV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.38, ALogP 2.62, HBA 4, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): CC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)nc1C
InChIKey: OTNVPOXWTBBLNA-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.4, ALogP 2.79, HBA 5, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): CC1=N/C(=C/c2ccco2)C(=O)O1
InChIKey: SDOORZKPWPUAPF-VMPITWQZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 177.16, ALogP 1.6, HBA 4, HBD 0, PSA 51.8, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CCSc1nnnn1C
InChIKey: WVJKZJUTVOLOGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.35, ALogP 1.34, HBA 7, HBD 1, PSA 81.93, QED 0.81
Compound (SMILES): CCCOC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1O
InChIKey: QTSNINZVIAJING-DHZHZOJOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.36, ALogP 3.61, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cccnc2)c(C)c1
InChIKey: LWRCSEDVSYLLMO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccccc1
InChIKey: WMHFSUFMUFBHBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 1.32, HBA 4, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1ccc2nc(-c3cc(NC(=O)/C=C/c4ccccc4)ccc3Cl)oc2c1
InChIKey: QXPUSFQWTZTHNO-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.85, ALogP 6.11, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3C)cc(C(=O)O)c2)c1C
InChIKey: JLDYKTFWNDBCPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.65, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1C
InChIKey: GVMSRCPZSDLJPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.51, ALogP 3.74, HBA 5, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: XPPIIIBZXKYNQO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.26, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: PFJHWSKYOAMNAS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 366.87, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(C)OCCCNC(=O)CNC(=O)c1cccs1
InChIKey: HMPVLICMHNJXJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.38, ALogP 1.41, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIKey: JMTYOGKXLZBBGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.73, ALogP 2.47, HBA 6, HBD 2, PSA 118.74, QED 0.54
Compound (SMILES): CC(=O)n1nc(-c2cccnc2)nc1N
InChIKey: GHPZRDCUYCXDBR-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 203.21, ALogP 0.58, HBA 6, HBD 1, PSA 86.69, QED 0.73
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QHVDGRJOWKKEIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 4.73, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: CBSORKRACOTIJW-JXMROGBWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.29, ALogP 2.35, HBA 2, HBD 2, PSA 68.68, QED 0.65
Compound (SMILES): O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1
InChIKey: GZKYXSLQMGADKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.98, ALogP 3.72, HBA 5, HBD 1, PSA 75.02, QED 0.5
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccc(F)c1
InChIKey: BPGIHIGUMPRJBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.29, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1
InChIKey: DMKKXCDJXZZGJN-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 374.56, ALogP 3.04, HBA 7, HBD 0, PSA 50.08, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3ncccc23)no1
InChIKey: JRJZBUIYJBBFJI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 253.26, ALogP 2.78, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): Cc1[nH]c(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: DHCATPRYAOKMGK-RMKNXTFCSA-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 284.31, ALogP 3.74, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): Cc1cc(=O)c2c(o1)CC(C)(C)CC2=O
InChIKey: AZVCHXKUDQEKIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.24, ALogP 2.1, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): COc1ccccc1COCC(O)CN(Cc1ccco1)Cc1ccccc1O
InChIKey: AKZURUOWLYNVIC-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 397.47, ALogP 3.57, HBA 6, HBD 2, PSA 75.3, QED 0.52
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)c2ccccc2O)C(C)(C)c2ccccc21
InChIKey: JXDPRLGHKWZJDY-UNOMPAQXSA-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 351.4, ALogP 3.43, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AFDQTAOQWZHOCR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.89, ALogP 3.31, HBA 4, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): O=C(NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1)Nc1ccccc1
InChIKey: SOSMJMVDIWMCQH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.51, ALogP 1.9, HBA 8, HBD 2, PSA 104.74, QED 0.65
Compound (SMILES): CC1=CC2CC1C1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)C21
InChIKey: CDSLEGLABBJAPL-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 438.51, ALogP 2.6, HBA 6, HBD 1, PSA 109.33, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC
InChIKey: UEZHWVANBSLPDF-UVTDQMKNSA-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 309.32, ALogP 3.05, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GFOVSRVLBVKBPY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.45, ALogP 2.75, HBA 10, HBD 0, PSA 143.51, QED 0.19
Compound (SMILES): COc1ccc(CCNC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1OC
InChIKey: OKPDBTJLFYBXNP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.93, ALogP 5.47, HBA 6, HBD 1, PSA 69.41, QED 0.35
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc(OCC)c1OCC
InChIKey: FSRQFLDGWGUVND-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 5.27, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CCCCN(C)CCCNC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: BTTDGCNGIUYADV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.55, ALogP 4.82, HBA 4, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C(COc1cc(=O)n2c(n1)SCCC2)c1ccccc1
InChIKey: ODCBDJGBLYDTMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.36, ALogP 2, HBA 6, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): C=CCSc1nc(C)c(CC(=O)OCCCC)c(O)n1
InChIKey: CYLQZYZMPQQEQL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 296.39, ALogP 2.65, HBA 6, HBD 1, PSA 72.31, QED 0.26
Compound (SMILES): CCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: HLLATRNHJMFDFP-OBGWFSINSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.53, ALogP 2.79, HBA 6, HBD 1, PSA 112.64, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: BVWSIVYSVVWEKN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.63, ALogP 4.82, HBA 6, HBD 1, PSA 48.41, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(c2ccccc2O)CC1
InChIKey: VCJKVWSLHWVIRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.48, ALogP 4.22, HBA 6, HBD 1, PSA 69.81, QED 0.55
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccccc2C=NO)cc1.[Br-]
InChIKey: XVIPLUHCKJGTJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 271.3, ALogP 1.67, HBA 4, HBD 1, PSA 62.77, QED 0.3
Compound (SMILES): CCCCC(C=O)CC
InChIKey: LGYNIFWIKSEESD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 128.22, ALogP 2.4, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JVPKVEYRQGOPSJ-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 395.46, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): O=C(c1ccccc1F)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: QNTKXDMLFSMERD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.36, ALogP 5.2, HBA 2, HBD 0, PSA 22, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: FPFCPUSCXMIWEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 2.54, HBA 4, HBD 0, PSA 70.83, QED 0.77
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)c1
InChIKey: FDQCFFYFJWQIFE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1
InChIKey: VIVKJJABCCIWRK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.39, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: MVDRMKBFPQALTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1
InChIKey: CJDWLSPYPPAPQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.81, ALogP 4.05, HBA 3, HBD 0, PSA 36.69, QED 0.71
Compound (SMILES): S=C(NCc1ccco1)Nc1ccccc1
InChIKey: RJZAQQXEFJDQTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.31, ALogP 2.77, HBA 2, HBD 2, PSA 37.2, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C
InChIKey: MFGJTANABRPVDF-BQYQJAHWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 3.69, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccccc2)cc(Cl)c(O)c1C
InChIKey: LEILQUVZVYXNRY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1ccco1)C(C)c1cccs1
InChIKey: XXCYHOFYRSMLJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.96, ALogP 6.48, HBA 3, HBD 1, PSA 28.74, QED 0.31
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1nc2ccccc2s1
InChIKey: MIYNQPQPPSLFMP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 339.42, ALogP 3.39, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): C/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ADZXDZYHEJHPIL-JQIJEIRASA-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 372.43, ALogP 0.46, HBA 6, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): O=C(NCCSc1ccccc1)c1cccnc1
InChIKey: OIQNKIBKSXWBGG-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 258.35, ALogP 2.6, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: NHNMZQHTNADREN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.46, ALogP 2.71, HBA 6, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1
InChIKey: CMKPYSJPUPDMPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.46, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.48