lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)CCSCCC(=O)Nc2cccc(CC)c2)c1
InChIKey: FBBUEXMRPBLFEI-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 384.55, ALogP 4.9, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: VBKGDWIAMVLPBK-SQJMNOBHSA-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 494.39, ALogP 5.51, HBA 4, HBD 2, PSA 67.79, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: ZTMRESZQNUGLTB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.44, ALogP 0.26, HBA 6, HBD 2, PSA 129.72, QED 0.52
Compound (SMILES): Cc1ccc(C)n1Cc1ccccc1Cl
InChIKey: CJCMJPGNMBFFDC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 219.72, ALogP 3.81, HBA 1, HBD 0, PSA 4.93, QED 0.72
Compound (SMILES): CCc1cc(C)cc(OCCNC(=O)c2nc[nH]n2)c1
InChIKey: HCWKTCVMMLPNFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 1.48, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1
InChIKey: OJZAFKHSOAGNHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.44, ALogP 2.8, HBA 5, HBD 0, PSA 77.51, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)c1
InChIKey: WUQPIACXRPHRQP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.4, ALogP 4.89, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)c1
InChIKey: UXWOINIJVVABCO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 504.59, ALogP 3.92, HBA 6, HBD 3, PSA 138.87, QED 0.42
Compound (SMILES): CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccc(C(C)C)cc4)c(C)s3)C(=O)C21
InChIKey: YNPHMVQAAKOGKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.58, ALogP 5.72, HBA 4, HBD 0, PSA 50.27, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIKey: VVSHNSYOXKOTJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.46, ALogP 4.05, HBA 6, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: HNHNZJPDTDTDPW-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 377.4, ALogP 2.62, HBA 4, HBD 2, PSA 91.5, QED 0.53
Compound (SMILES): CCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: XXJJMKJJSMFYRA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.33, ALogP 3.14, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)n(C)c2ccc(OC)cc12.I
InChIKey: PXZMJISQDZWWOA-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(C)cc3)o2)cc1
InChIKey: JCHRTUHXBVTMNB-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 399.47, ALogP 3.5, HBA 5, HBD 1, PSA 85.61, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(O)COc2ccc(F)cc2Cl)c(C)c1
InChIKey: JPQZKCCWFXSCLT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.85, ALogP 3.31, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): CCC(C)N=C(S)Nc1ccccc1
InChIKey: WWIODCQAOPIKHL-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 208.33, ALogP 3.18, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIKey: IULYCFNPEAZLLC-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 362.77, ALogP 3.66, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC
InChIKey: RPDSJPMMXLLMAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.53, ALogP 2.66, HBA 7, HBD 0, PSA 98.99, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(/C(C#N)=C/c3ccccc3)c(C#N)c2n1
InChIKey: RJTSYBYDMOXGLK-OQLLNIDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.34, ALogP 3.28, HBA 5, HBD 0, PSA 77.77, QED 0.68
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1
InChIKey: ZYXWNMJZDMHGDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.54, ALogP 3.54, HBA 6, HBD 1, PSA 70.84, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)NCC1CCCO1
InChIKey: WASNVTBPBGITBH-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 415.54, ALogP 2.89, HBA 7, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1cc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2cc1OC
InChIKey: WGQLEONTRACMBO-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 390.45, ALogP 2.85, HBA 7, HBD 1, PSA 79.4, QED 0.57
Compound (SMILES): c1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: AXONBKLGUAWURH-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 271.39, ALogP 4.19, HBA 4, HBD 1, PSA 37.28, QED 0.89
Compound (SMILES): CCCCNC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1
InChIKey: IXFMZRQGADUTKA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.51, ALogP 3.65, HBA 2, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccco1
InChIKey: VFHPAWYPWGGPTF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 2.56, HBA 6, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): N#Cc1ccc(OCC(O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: ITCUNKYUOLFRFB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.85, ALogP 3.19, HBA 6, HBD 1, PSA 72.62, QED 0.74
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(O)c2)N1NS(=O)(=O)c1ccccc1
InChIKey: PJZRVUSKPCHLPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.44, ALogP 2.85, HBA 5, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIKey: SNZRQHRBHHDTBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.91, ALogP 5.08, HBA 5, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccnc1)C(S)=NCc1ccco1)OCCO3
InChIKey: MNQJSYAEJRHUEN-UHFFFAOYSA-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 462.53, ALogP 4.19, HBA 7, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1
InChIKey: YKMDAMBPINNZLP-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 407.42, ALogP 3.59, HBA 5, HBD 0, PSA 66.22, QED 0.73
Compound (SMILES): CC(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: KKOWKUPKJJPEDO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 3.6, HBA 5, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIKey: PLQLQBJBBNOCFD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 16098 nM (pChEMBL 4.789999961853027)
Descriptors: MW 441.54, ALogP 3.43, HBA 6, HBD 2, PSA 92.25, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CC1
InChIKey: CVPXFQSKOYJEPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.46, ALogP 0.35, HBA 5, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1
InChIKey: PJPWKNLLSXWZBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 3098.08 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.39, ALogP 4.11, HBA 6, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(F)cc1
InChIKey: WLELPKFGBMCWGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.45, ALogP 3.07, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CCCCC(CC)CNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: HPEPPKGEDKLHCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.52, ALogP 2.14, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1
InChIKey: PYPWTMLSTCMTBH-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 229.24, ALogP 1.86, HBA 3, HBD 2, PSA 74.85, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: HFCSBQVBMRLYQE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.24, ALogP 4.12, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cc1nc(NC(C)C)c2oc3ccccc3c2n1.Cl
InChIKey: PFLFWMOKLHDSJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.29, ALogP 3.5, HBA 4, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
InChIKey: QPLLVENXOUMKGH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.52, ALogP 4.38, HBA 4, HBD 2, PSA 90.19, QED 0.75
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c1C
InChIKey: WBQJAPSBKVHEAL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.39, ALogP 2.67, HBA 6, HBD 1, PSA 86.21, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O
InChIKey: GKKCGCQXGCRNJD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.38, ALogP 1.3, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1cccs1
InChIKey: DMHJZBXUVZFHKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.38, ALogP 3.37, HBA 6, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): CC/C(NCc1ccc2c(c1)OCO2)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: FEUKIFCTVKIQLM-OBGWFSINSA-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 399.45, ALogP 2.58, HBA 6, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NCc2ccc(Cl)cc2)CC1
InChIKey: SLGUKCDWLUZCBN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 373.88, ALogP 2.79, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1
InChIKey: KNMSARSUIUNVNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.39, ALogP 0.69, HBA 8, HBD 1, PSA 133.59, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIKey: XNXXZAVBPNKFKK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.33, ALogP 3.33, HBA 7, HBD 0, PSA 94.95, QED 0.4
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O
InChIKey: AVQFMOYGSSVKAA-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 305.33, ALogP 0.47, HBA 5, HBD 2, PSA 93.19, QED 0.84
Compound (SMILES): O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31
InChIKey: RWVOQWRAWNRIMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.57, ALogP 3.19, HBA 7, HBD 2, PSA 107.8, QED 0.65
Compound (SMILES): CC(C)(C)n1cnnc1S
InChIKey: REKNDUSQAVVPII-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 157.24, ALogP 1.32, HBA 4, HBD 1, PSA 30.71, QED 0.58
Compound (SMILES): Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WUVQDFKBUGKFCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.41, ALogP 3.58, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1
InChIKey: BINDTEXZTDVHQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIKey: VXRSWHFFRSBNQS-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 394.35, ALogP 3.28, HBA 5, HBD 2, PSA 87.51, QED 0.61
Compound (SMILES): Oc1nc2cc(NCc3ccc(F)cc3)ccc2[nH]1
InChIKey: QVFKZLKQPMWAAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.27, ALogP 3.02, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): C#CCSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIKey: DMMBWKJJAJDNHI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.39, ALogP 2.21, HBA 5, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC
InChIKey: GUJPTIQFTXYZSZ-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 371.46, ALogP 3.56, HBA 5, HBD 0, PSA 65.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: LYDQZIXGFBEQKT-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 257.07, ALogP 3.95, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): Cc1ccc2nc(O)c(CN(C(=O)c3cccc([N+](=O)[O-])c3)C(C)C)cc2c1
InChIKey: PIKLPBRBIBIMMY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 58016 nM (pChEMBL 4.239999771118164)
Descriptors: MW 379.42, ALogP 4.21, HBA 5, HBD 1, PSA 96.57, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1
InChIKey: VDLBEKYRSSZRNV-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 483.95, ALogP 3.04, HBA 6, HBD 1, PSA 96.02, QED 0.5
Compound (SMILES): Br.FC(F)(F)c1ccc(N2CCOCC2)c(NC2=NCCCCC2)c1
InChIKey: SUSSMLVMIJRGJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.38, ALogP 3.93, HBA 4, HBD 1, PSA 36.86, QED 0.89
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccccn2c1=O
InChIKey: NGVTZVFPYAQSBY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.31, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2F)c1=O
InChIKey: JMABYMYFFBPFFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.38, ALogP 3.36, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)CC(c1ccccc1)O3
InChIKey: BWBIBKSZOXBZAY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.46, ALogP 3.33, HBA 7, HBD 2, PSA 114.08, QED 0.69
Compound (SMILES): c1ccc(N2CCN(c3ccccc3)C2c2cccnc2)cc1
InChIKey: YTRGFPQXRJJRJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): CC1=CCC2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2C1
InChIKey: DYZYJSFQXHECBG-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 320.37, ALogP 1.18, HBA 4, HBD 1, PSA 97.54, QED 0.65
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2cccc(Cl)c2)s1
InChIKey: MLTDTHNVGJXBTQ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.81, ALogP 3.39, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)C(C)=O)cc2c1
InChIKey: OPNBMUCEHUJUJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.4, ALogP 3.23, HBA 6, HBD 1, PSA 81.12, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)C(C)(C)n2cncn2)cc1
InChIKey: JHVUZBPMWMFMIK-MDWZMJQESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.33, ALogP 2.2, HBA 6, HBD 0, PSA 80.8, QED 0.62
Compound (SMILES): CCCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2OC)CC1.Cl
InChIKey: QFXSOOFUFNDZIL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.53, ALogP 3.39, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3cc(N)cc(N)c3)oc2c1
InChIKey: NFWUJCSBGBVBPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 2.97, HBA 4, HBD 2, PSA 78.07, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: YRNUBJOVHKXWJS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.42, ALogP 3.74, HBA 5, HBD 1, PSA 72.17, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AGWZSKHLQFXAAY-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 439.54, ALogP 3.59, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): CCc1cc2cc(C)ccc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: IIMXXZATXQKMBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1cnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1
InChIKey: OQRVMZKUTHGUJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.43, ALogP 2.76, HBA 7, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1
InChIKey: MYLIOJBUAHYKAP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.76, ALogP 2.32, HBA 5, HBD 1, PSA 85.36, QED 0.69
Compound (SMILES): Cc1cc(C(=O)OC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c(C)o1
InChIKey: NFNFFRYYCOASTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 397.86, ALogP 5.4, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1
InChIKey: TUHLIPYSHRIRKP-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 285.74, ALogP 3.09, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: NCSJJYDUJBAMSH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIKey: SAIMIFSPWHSOMI-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 339.46, ALogP 4.76, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1c(C)cc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C
InChIKey: APWRRECMLDGNQA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.46, ALogP 1.23, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: BSGGTKMKLOVHBM-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 330.34, ALogP 3.27, HBA 4, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2N)cc1Br
InChIKey: IIAHCMOKTUAHPB-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 460.29, ALogP 2.7, HBA 8, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): Cc1ccccc1N1C(=O)c2sc3nc4c(c(=O)n3c2C1=O)CCC4
InChIKey: GYSBZJAKQUEIOW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.39, ALogP 2.35, HBA 6, HBD 0, PSA 71.75, QED 0.63
Compound (SMILES): CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: HXLBMKLWUOTIRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.36, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: SJPAUTBHYGREQB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.41, ALogP 3.58, HBA 5, HBD 0, PSA 89.75, QED 0.44
Compound (SMILES): CCOC(=O)CC1C(C(=O)OCC)ON2OC(C(=O)OC)C(C(=O)OCC)C12
InChIKey: OLKOIFSINSXHTP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.38, ALogP -0.23, HBA 11, HBD 0, PSA 126.9, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: OYABWWLARBANJE-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 344.41, ALogP 4.18, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1
InChIKey: LYKCLBZVYHKEMC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.37, ALogP 2.63, HBA 5, HBD 1, PSA 83.64, QED 0.87
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)OCC(=O)c1ccccc1
InChIKey: KJWBXHMBKVEARF-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 345.78, ALogP 2.89, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: NEBOWUFYYLYNAX-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 474.52, ALogP 3.19, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1
InChIKey: IGJJFMIOJHVPQB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.52, ALogP 3.78, HBA 6, HBD 1, PSA 76.06, QED 0.49
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C3CC3)on2)c1C#N
InChIKey: TZNWDLLWEJLMRI-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 301.37, ALogP 3.61, HBA 5, HBD 1, PSA 78.92, QED 0.94