lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1
InChIKey: HRYVJTWMPJASSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12
InChIKey: FRGZPNLNFMKQRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.Cl
InChIKey: KOECNDBTGAYNEI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1OC
InChIKey: UJNOJIPDRNVLCM-DAXSKMNVSA-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 366.37, ALogP 3.72, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(O)c2c1
InChIKey: SCJUHRXGVZDITQ-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 347.37, ALogP 3.31, HBA 5, HBD 1, PSA 76.49, QED 0.73
Compound (SMILES): O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21
InChIKey: BDRLHPMQAHEKIP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.38, ALogP 2.6, HBA 4, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: BHPDRIDUNMIMCH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 437.34, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1
InChIKey: PGNAXMOPNHGCQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.49, ALogP 2.78, HBA 6, HBD 1, PSA 64.42, QED 0.86
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIKey: DKWMVCTYDLYNMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.43, ALogP 2.64, HBA 7, HBD 1, PSA 110.42, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12
InChIKey: RJLXMDDYIUAAFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.3, ALogP 4.1, HBA 6, HBD 1, PSA 111.2, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OS(C)(=O)=O)ccc2C1=O
InChIKey: RZAYTPMYGDZHGH-LSCVHKIXSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 406.41, ALogP 2.67, HBA 8, HBD 0, PSA 97.36, QED 0.53
Compound (SMILES): COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: KECZBGOYTMZNHZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 3.41, HBA 5, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)ccc1C
InChIKey: SFHITDRPAVZIPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.54, ALogP 4.84, HBA 6, HBD 0, PSA 93.89, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1OCCOc1ccc(Br)cc1
InChIKey: RNXJAUOSCDNNQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.21, ALogP 3.87, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCC(C)CC1.Cl
InChIKey: NHSDVXRRLAJKDZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): CN(C)C(CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccccc1
InChIKey: PIDSRHNJSNUDBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.39, ALogP 4.93, HBA 5, HBD 2, PSA 87.51, QED 0.32
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: XLQYXDKPOKZZLO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.18, ALogP 3.7, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): COc1cccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)c1
InChIKey: XQRNRUMWSANZJE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: KSLZSPRUTHUAOA-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 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: MGYSLLZLRSVTRM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.42, ALogP 4.87, HBA 4, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: CVVQRUZSFXKRTD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.5, ALogP 3.6, HBA 10, HBD 1, PSA 111.56, QED 0.43
Compound (SMILES): Cc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1.[Br-]
InChIKey: XGPFBRJDZGGMMP-UHFFFAOYSA-M
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 311.43, ALogP 2.9, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): COC(=O)c1sc2nc(N)c(C#N)cc2c1N
InChIKey: RFKNSEKFYDLWHZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 248.27, ALogP 1.12, HBA 7, HBD 2, PSA 115.02, QED 0.73
Compound (SMILES): COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: MZSOJYOJJGGDCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 3222 nM (pChEMBL 5.489999771118164)
Descriptors: MW 297.34, ALogP 4.03, HBA 6, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): COc1cc(CN(C(S)=NCC(=O)NC2CC2)C2CCCC2)cc(OC)c1OC
InChIKey: ZNJMKBIJENBETE-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.56, ALogP 3.02, HBA 5, HBD 2, PSA 72.39, QED 0.36
Compound (SMILES): CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21
InChIKey: BOPYVRQHUDEGFS-GHXNOFRVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.21, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C
InChIKey: AZNCPCJYSLBFHV-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 328.41, ALogP 2.92, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COCCN1Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2C1=O
InChIKey: YDRKWIZVWAPGRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 368.39, ALogP 1.95, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): O=C(NNC(=O)C1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIKey: LAZRVSMNESJTSW-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 348.86, ALogP 3.75, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CNC(=O)NC(=S)NC(=O)c1ccc(OC)cc1
InChIKey: ZAWFZRFBTBWVPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.31, ALogP 0.64, HBA 4, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): Nc1nn(-c2cccc(F)n2)cc1-c1ccccc1
InChIKey: XHTYRUFTVZVORB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.27, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): c1cc2c(cc1NC1CCCCCC1)OCO2
InChIKey: JTWBZEVIQUKEPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C\c2cccc3ccccc23)S1
InChIKey: FAJYWVDEEQKXAU-UKTHLTGXSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 4.17, HBA 3, HBD 0, PSA 29.43, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: SQFBOETWSLMDBM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 359.84, ALogP 3.34, HBA 4, HBD 3, PSA 70.79, QED 0.29
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: WRRGFFYTLWGXFT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.46, ALogP 2.18, HBA 10, HBD 1, PSA 109.62, QED 0.57
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1
InChIKey: SEYHHZWWLQUALC-SUIAZJLOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.47, ALogP 3.76, HBA 6, HBD 1, PSA 83.04, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1OC
InChIKey: JWCVFXXWAHKVHX-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.39, ALogP 4.9, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRXBLSBUFVLEOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.62, ALogP 4.69, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIKey: DTKOYZIGGKKMHE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NCEMGFAMKXNCHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: UQXMSWRHUCRNHF-HWKANZROSA-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 256.26, ALogP 3.21, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): Oc1nc2cc(NC(S)=Nc3ccccc3Cl)ccc2[nH]1
InChIKey: ZFWDGFZLOZTDMO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.79, ALogP 3.95, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(-c3ccccc3)[nH]c3ccccc23)C1=O
InChIKey: FMAZQGAUXTVVGQ-HMMYKYKNSA-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 421.46, ALogP 4.81, HBA 3, HBD 2, PSA 82.27, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1C
InChIKey: VHTCWLXZAXZTTO-KTKRTIGZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.47, ALogP 3.63, HBA 8, HBD 2, PSA 119.76, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N
InChIKey: FFEJFANQEWTRBW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 5531 nM (pChEMBL 5.256999969482422)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1
InChIKey: QBIYLKSPXQONML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(Cl)cc1
InChIKey: MXXIRNYHESNMPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.78, ALogP 4.83, HBA 5, HBD 1, PSA 68.56, QED 0.7
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: GFCNEFJUJNWCDF-GFQWBHFJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.51, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1
InChIKey: SQDDPOSVHIWNSW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.01, ALogP 3.7, HBA 5, HBD 2, PSA 93.73, QED 0.54
Compound (SMILES): NN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: CKJIJKBWEPBBIS-GQCTYLIASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 226.28, ALogP 1.35, HBA 5, HBD 1, PSA 59.47, QED 0.34
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12
InChIKey: IDCZJPWZYLBBCY-JMIUGGIZSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.4, ALogP 3.33, HBA 5, HBD 0, PSA 55.09, QED 0.32
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: CTRWJELSCYXVLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.33, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O
InChIKey: RKKBKFJEZACNKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCCc1ccc(-c2cc(NC(=O)CSc3nnc(N)s3)n(-c3ccccc3)n2)cc1
InChIKey: GCFPQEXHGOHJGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.59, ALogP 4.66, HBA 8, HBD 2, PSA 98.72, QED 0.38
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: BLBWJDCJZROASU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.55, ALogP 3.38, HBA 7, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NN1CCCCCC1
InChIKey: DFBPQRDACLHYPY-RVDMUPIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.46, ALogP 1.83, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1
InChIKey: KVVOJXFKKJUPJS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 3, HBA 6, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: MFRQDVASFLITHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.43, ALogP 1.91, HBA 7, HBD 3, PSA 139.48, QED 0.59
Compound (SMILES): Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIKey: IGQDDGBPQUBHFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.85, ALogP 3.51, HBA 5, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-WQLSENKSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIKey: VCSNQZGUMMNBJW-SFHVURJKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.52, ALogP 3.99, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: DXMGLLMYIKNFJL-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 398.49, ALogP 3.49, HBA 7, HBD 1, PSA 101.47, QED 0.79
Compound (SMILES): Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGNCXAFZGQXOJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 2.64, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: MAWIFHIWFBKKPU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 507.56, ALogP 4.38, HBA 9, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VARFPAFYNBDAST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.47, ALogP 0.07, HBA 10, HBD 0, PSA 94.6, QED 0.51
Compound (SMILES): Fc1cccc(NCc2cn3ccccc3n2)c1
InChIKey: GVMHVUWEQLFKAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.27, ALogP 3.09, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Cc1ccnc(NC(c2ccsc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: YTLGWADVUKISIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: KEHQSVKKPGGFDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.5, ALogP 4.51, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: NPTZSEVMQXDFAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.15, ALogP 3.07, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: DHNYBJUMWGIDCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.72, ALogP 4.25, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: XCDLGGSRMPUCTM-FMIVXFBMSA-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 407.88, ALogP 4.56, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): OCC1(CCOc2ccccc2)CCN(CC2=Cc3cc(Cl)ccc3OC2)CC1
InChIKey: VWDKYMHHRGVWMZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.95, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: MQHSXBDUDDFZEO-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 248.35, ALogP 1.93, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12
InChIKey: UDRHFNRSTDRFOP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.46, ALogP 2.37, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(C)cc3)ccc21
InChIKey: KLMWVZZMXRKVEB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.48, ALogP 3.72, HBA 4, HBD 3, PSA 71.31, QED 0.28
Compound (SMILES): S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: CNXBWQVOWLRYBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.64, ALogP 4.73, HBA 2, HBD 2, PSA 37.2, QED 0.63
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc4C3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWNFAONLTNWERT-UHFFFAOYSA-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  93050 nM (pChEMBL 4.031000137329102)
Descriptors: MW 427.57, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1
InChIKey: ZINNRMKUSWYWQW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WAGSNGAAVIQZMM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 514.38, ALogP 4.03, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: CDGMJSSKRJFZOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.94, ALogP 5.05, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1
InChIKey: XXJFRMNDHWGRLM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.43, ALogP 4.8, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2cccnc2)c(Cl)c1
InChIKey: LHEHXSBYOLGIHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.75, ALogP 3.87, HBA 4, HBD 3, PSA 62.2, QED 0.34
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)CC1
InChIKey: XKUSFNQBUJPHOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.61, ALogP 3.77, HBA 6, HBD 1, PSA 85.99, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OCC
InChIKey: AEZDCXZCJGJRLU-QGOAFFKASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 4.51, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1
InChIKey: GFHWGLZCBJSBAL-QPJJXVBHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 1, PSA 70.78, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: XVUOUBIWNGBDMX-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 454.58, ALogP 4.81, HBA 5, HBD 2, PSA 87.27, QED 0.32
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(Br)cc3)o2)N1O
InChIKey: SJQDMMADURQZHI-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.22, ALogP 4.66, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIKey: OWXOOCFOFGNJHO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.35, ALogP 3.46, HBA 4, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIKey: IDEKBJZAIRMLMJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  18470 nM (pChEMBL 4.734000205993652)
Descriptors: MW 448.51, ALogP 3.71, HBA 7, HBD 4, PSA 139.1, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: VBNCQXWZJXPJHC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.39, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: BCSGYHXIQQFWLL-JYRVWZFOSA-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 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.76
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1
InChIKey: AYRBRHAXEISWPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 4.02, HBA 6, HBD 2, PSA 89.55, QED 0.32
Compound (SMILES): CCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3
InChIKey: DHQORYLILIEFDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.53, ALogP 4.26, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCCC4(CCCCC4)C3)c(O)nc12
InChIKey: FLHFYKNRDBZYFD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.63, ALogP 4.55, HBA 8, HBD 1, PSA 89.19, QED 0.58