lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1
InChIKey: LTTABOIVTMEXPW-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 390.44, ALogP 3.79, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: XVUBHBUDXQCYBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.8, ALogP 3.85, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WYXJIZQQZBKFTN-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 303.35, ALogP 1.29, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIKey: CYJYOLWIHVNJIC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.92, ALogP 2.65, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: GWQMSUVFDKOZEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.57, ALogP 3.63, HBA 9, HBD 0, PSA 102.97, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccccc3)CS2)c1
InChIKey: UFPHXUQCIIVPOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 2.86, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
InChIKey: DOOJZMMXFDOAGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.57, ALogP 3.74, HBA 9, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIKey: SPCHZQGGRWCBCJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.22, ALogP 2.38, HBA 5, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC1CCSc2ccccc21
InChIKey: MWVHYOZCMQDSMM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.39, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: DEKNEAMJHDOKMU-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.54, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): O=C(CSc1ncnc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: IROHYSBAGQBXQO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 3.15, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: OZQRAKFLKQGCOM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.33, ALogP 4.95, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1cccs1
InChIKey: JFEOYIPIPPRBAX-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 258.35, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCOc1ccc(CCNC(=O)CCn2cccc2)cc1OCC
InChIKey: DEEKYWXPVHXMGQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.43, ALogP 3.03, HBA 4, HBD 1, PSA 52.49, QED 0.73
Compound (SMILES): N#Cc1cc2c(nc1SCC(O)CS(=O)(=O)Cc1ccccc1)CCCC2
InChIKey: JYUZEZGEGIZZEK-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 402.54, ALogP 2.9, HBA 6, HBD 1, PSA 91.05, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2c(C)n[nH]c2C)CC1
InChIKey: HXJARSHIXAZJNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 1.8, HBA 5, HBD 2, PSA 73.49, QED 0.87
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCc2ccncc2)c1C
InChIKey: IXFAQEIIEXHSPU-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 374.49, ALogP 4.01, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OC(C)=O
InChIKey: NLHXJCDKEFNXRZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.43, ALogP 3.36, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCCCC1
InChIKey: IBDHDUUMSSUFHO-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 466.72, ALogP 3.38, HBA 5, HBD 2, PSA 56.84, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: NFPJVFULVVBNGA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.45, ALogP 4.24, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIKey: QPABWFXAUUGNCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.41, ALogP 2.19, HBA 2, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCC3CCCO3)o2)c1
InChIKey: YAHUTCZEGFPBKM-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 377.46, ALogP 2.61, HBA 5, HBD 1, PSA 85.61, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)oc(=O)c2ccccc12
InChIKey: SYDKZDVMKNDGQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.25, ALogP 3.33, HBA 3, HBD 0, PSA 54, QED 0.66
Compound (SMILES): O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: OKOZNRXJYZFOCX-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 317.35, ALogP 2.74, HBA 4, HBD 1, PSA 92.55, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)c2ccccc2OC)C1
InChIKey: BACNNWMGTLOPDC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.43, ALogP 2.33, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2[nH]cnc2c1
InChIKey: MHSAFKYEYVQVEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.26, ALogP 3.71, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2cccc3ccccc23)c1OC
InChIKey: BNTHENGWSHEUKY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: ZQLQTFWSMINSMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.44, ALogP 4.43, HBA 8, HBD 1, PSA 65.5, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)C1CC(=O)N(c2ccccc2F)C1
InChIKey: GJUKQKWSKMJVLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.31, ALogP 3.84, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): COc1ccnc(NCc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: RYPLTQIWAPAGQD-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 307.28, ALogP 3.59, HBA 4, HBD 1, PSA 57.94, QED 0.94
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N
InChIKey: ASNBMNXXSGDDJS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.38, ALogP 3.14, HBA 6, HBD 1, PSA 92.08, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)c2cc3ccccc3cc2O)C1
InChIKey: JRJVMKXZRVEKBF-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 269.34, ALogP 3.42, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIKey: HAQWUGSSPOQVQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.46, ALogP 1.89, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): Cc1sc2ncnc(N3CCN(c4ncccn4)CC3)c2c1C
InChIKey: BTJSGQQBWYPIRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 2.42, HBA 7, HBD 0, PSA 58.04, QED 0.72
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: JRNZEKJOUABUSM-IERDGZPVSA-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 429.47, ALogP 2.15, HBA 7, HBD 1, PSA 98.44, QED 0.67
Compound (SMILES): COc1cccc(NC2=NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)S2)c1
InChIKey: ODBFWDNWDHNEBT-NVNXTCNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.37, ALogP 3.39, HBA 7, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIKey: AOVAYVWNNCQQKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 2.04, HBA 7, HBD 1, PSA 101.49, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1ccccc1Cl)C(=O)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: PEJNRQWHPRYRLA-YXWRBFHGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 539.34, ALogP 6.05, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2
InChIKey: YUMLAVVPCRDGMW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.31, ALogP 1.71, HBA 7, HBD 1, PSA 91.16, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: RLUMPOKYAUXRGW-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 285.31, ALogP 1.01, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: NAWAOWPSEVBAPB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.83, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): COc1cc(CNc2ccc3c(c2)OCCO3)ccc1OCC(N)=O
InChIKey: UUVVONYYZRSBLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.37, ALogP 1.94, HBA 6, HBD 2, PSA 92.04, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: PWKPCYIWPJJYRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 454.46, ALogP 3.97, HBA 7, HBD 3, PSA 135.74, QED 0.28
Compound (SMILES): CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2
InChIKey: ZGICLUUQRQJGQH-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 294.42, ALogP 2.37, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): C=CCOc1c(CNc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIKey: KTIIQMXMFGJINI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 348.42, ALogP 2.52, HBA 5, HBD 2, PSA 90.65, QED 0.72
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIKey: DHHVRYYFVNHNCI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.39, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(Oc1ccc(Br)cc1)c1nc2c3ccccc3nc(S)n2n1
InChIKey: PBUIEOUONMVIBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.29, ALogP 4.47, HBA 6, HBD 1, PSA 52.31, QED 0.41
Compound (SMILES): Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WDWQRHMTFYQBOA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.39, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
InChIKey: UPDLUMMMYBRYMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.32, ALogP 3.83, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): Cc1cc(N)n(-c2ccc(Cl)cc2)n1
InChIKey: CLORQKXFDBKDCZ-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 207.66, ALogP 2.42, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): O=C1CC(c2ccccc2Cl)c2c(sc3c(O)nc(CCl)nc23)N1
InChIKey: SGOJYAXIFCHTLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.26, ALogP 4.26, HBA 5, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2
InChIKey: JYHAMVSBYCEZJP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.52, ALogP 4.05, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: VPFPUMIAUREHAX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21
InChIKey: IVAOCRBEKFDVQK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.42, ALogP 3.41, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c1C#N
InChIKey: ZDFZLNNZXKYIBG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): Oc1nc(SCC2CCCCO2)nc2ccccc12
InChIKey: MGMMFJAPCZMKRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.36, ALogP 3, HBA 5, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3nc2O)cc1
InChIKey: BOYQBBDJLQVUHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.53, ALogP 2.32, HBA 9, HBD 2, PSA 135.49, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1
InChIKey: LPWXUONYIRUZDS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 282.68, ALogP 3.57, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: KEONHHVQKZRWNO-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 336.34, ALogP 3.45, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccncc2)n1)c1ccccc1
InChIKey: RGADVMGYBUPFJA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 416.51, ALogP 4.12, HBA 6, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FYPIBCQXMUZHOH-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 369.49, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: WTSUHPKKNKNDRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)C2CC=CCC2C1=O
InChIKey: RLNDFWXYRVKAAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.9, ALogP 3.19, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.Cl
InChIKey: OTXZPDCYBYDTTP-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 320.39, ALogP 2.04, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: GKQDIYOLUVJFDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.37, ALogP 2.52, HBA 5, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): Cc1cc(C(=O)OCCO)c(C#N)c(N)n1
InChIKey: FEBHONZGXNBALR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.22, ALogP -0.01, HBA 6, HBD 2, PSA 109.23, QED 0.69
Compound (SMILES): CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-ZXCOBTLNSA-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 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: TZUHUXLWRVMCED-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.38, ALogP 3.08, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCC(=O)N(Cc1cc2c(C)ccc(C)c2nc1O)C1CCCCC1
InChIKey: HKECWHUIVDCHNK-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 340.47, ALogP 4.63, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): CC(C(=O)O)C1SC(=O)NC1=O
InChIKey: KWHFVHRLIRLOLD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 189.19, ALogP 0.06, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): Cc1cc(C)c2nc(S)cc(C)c2c1
InChIKey: GZLWESBHRVYTQR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.31, ALogP 3.45, HBA 2, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: LLFDTLZJIHUDLR-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 366.34, ALogP 3.74, HBA 4, HBD 0, PSA 63.41, QED 0.78
Compound (SMILES): Cc1cccc2sc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)nc12
InChIKey: HNHYRXOTLQXGHY-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 358.42, ALogP 2.41, HBA 5, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CCO)C(C(=O)NC(C)(C)C)c3ccncc3)n2)cc1
InChIKey: WXDMOVVFEJFZDG-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 451.53, ALogP 1.52, HBA 8, HBD 2, PSA 126.13, QED 0.53
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RSBRNPDSNNLEEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.43, ALogP 5.85, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(Cc2ccccc2)CC1
InChIKey: CCWDECXWVMFELC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)C(F)(F)F)C1CC1
InChIKey: MUUQCTRJVGTFKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 3.32, HBA 3, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2cccc(Br)c2)cc1
InChIKey: DXWHYBBKZUYJIO-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 476.37, ALogP 0.73, HBA 5, HBD 3, PSA 135.43, QED 0.52
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1
InChIKey: MJVVGYPTALETFP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 1.94, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: MZDHPJAHNFASNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.57, ALogP 2.93, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIKey: IDZJKNASSPCHFZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.49, ALogP 3.23, HBA 8, HBD 3, PSA 130.51, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1
InChIKey: NCQKZZDOZJRYFM-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 270.31, ALogP 0.7, HBA 6, HBD 1, PSA 88.32, QED 0.83
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OTGUTLLKDJHALF-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.44, ALogP 3.75, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1OCCCn1ccnc1.O=C(O)C(=O)O
InChIKey: XYPYXFVAIQPLCC-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 250.73, ALogP 3.31, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIKey: RNGWMUWIBHGPNA-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 348.38, ALogP 3.38, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): COc1ccc(CCC(C)Nc2cccc(F)c2)cc1
InChIKey: WEMXVIQAAMOYIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.35, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2
InChIKey: XZTXMJVEJICLMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.5, ALogP 3.92, HBA 6, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): N#CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: SLZZQAXKRWZZRX-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 349.22, ALogP 4.32, HBA 3, HBD 0, PSA 53.33, QED 0.78