lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc[n+]([O-])cc2)cc1
InChIKey: FNGZXNPODUHAQJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 4.15, HBA 2, HBD 1, PSA 63.04, QED 0.42
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1
InChIKey: YCUZPFFSTYJEFS-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 440.53, ALogP 2.4, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CC(C)n1cc(/C=C2/NC(=O)NC2=O)c2ccccc21
InChIKey: FIYHJTIJZUQAJY-KPKJPENVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.3, ALogP 2.4, HBA 3, HBD 2, PSA 63.13, QED 0.65
Compound (SMILES): NC(=NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: WLHDWHTXMQEXJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.28, ALogP 1.91, HBA 7, HBD 1, PSA 150.96, QED 0.28
Compound (SMILES): CCCCOC(=O)Nc1ccccc1C(=O)N1CCCC1
InChIKey: NYJJCBQQJSTHET-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 290.36, ALogP 3.27, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1nc(NC(=N)N(C)C)nc(O)c1C
InChIKey: LGMZMFVECQCXFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 209.25, ALogP 0.71, HBA 4, HBD 3, PSA 85.13, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)/C(=C/c1cccnc1)NC(=O)c1ccco1
InChIKey: MULQKDORQADLPS-VBKFSLOCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 1.85, HBA 6, HBD 2, PSA 102.05, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C(C)N(C)Cc2ccc3ccccc3c2)cc1
InChIKey: LYPBFEGZOSHYCA-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 348.45, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
InChIKey: HPLSDZDHRCCDEF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.45, ALogP 2.49, HBA 6, HBD 1, PSA 81.12, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2csc(COc3ccc(Cl)cc3)n2)on1
InChIKey: FVMYPBYXDYIONX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.81, ALogP 4.21, HBA 7, HBD 0, PSA 74.45, QED 0.61
Compound (SMILES): O=C(c1cccc2ccccc12)C1CCCN(C2CCC2)C1
InChIKey: YZZZCDZBYLHNLN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.41, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c1
InChIKey: WQKJQNCWHLBSJM-OEAKJJBVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.61, ALogP 5.85, HBA 7, HBD 0, PSA 60.5, QED 0.25
Compound (SMILES): CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIKey: JESIRJGIXICFGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.29, ALogP 0.96, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(O)c3cc(F)ccc3n2)cc1
InChIKey: UUCCUZIEZYCHQT-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 253.28, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: SYWXWCITJAGWAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.42, ALogP 1.7, HBA 5, HBD 0, PSA 64.31, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1
InChIKey: GIUGJCJZIRVNMN-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 315.38, ALogP 0.66, HBA 6, HBD 1, PSA 106.5, QED 0.81
Compound (SMILES): CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1
InChIKey: ZRXWWPWDHIPZAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 2.21, HBA 6, HBD 1, PSA 74.24, QED 0.59
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Br)ccc1O)N1CCCC1
InChIKey: FJHUVPLPPMJCMH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.28, ALogP 4.3, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COCCN1C2=C(COC(C)(C)C2)C(S)=NC1c1ccccc1
InChIKey: KNCXBUXQXDXGCX-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 332.47, ALogP 3.43, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): CSc1nc(NCC(C)O)c2c3c(sc2n1)CN(C)CC3
InChIKey: KOZJCYCTYURWJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.48, ALogP 2.19, HBA 7, HBD 2, PSA 61.28, QED 0.66
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1COCCN31
InChIKey: DIACPVFKDVCTBP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 1.34, HBA 6, HBD 0, PSA 83.05, QED 0.63
Compound (SMILES): CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: MAVPAPLGKUTIDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.39, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QBHRUTSXMPCMLA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.6, ALogP 3.66, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)N2CCCCC2)cc1
InChIKey: UJIDBCUYCUAUSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.7, ALogP 1.9, HBA 8, HBD 2, PSA 144.46, QED 0.29
Compound (SMILES): Cc1ccccc1CSc1nc(O)ncc1C
InChIKey: WUPRXKFDTRDCDB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.34, ALogP 3.09, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Sc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: UVLSZYZSGRAHRS-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 258.3, ALogP 3.09, HBA 5, HBD 1, PSA 48.15, QED 0.73
Compound (SMILES): CCNC1=NN=C(c2c[nH]c3ccccc23)CS1
InChIKey: RTVWFRWPDMGZSQ-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 258.35, ALogP 2.58, HBA 4, HBD 2, PSA 52.54, QED 0.87
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1
InChIKey: GCNNYXBHCXKERC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.94, ALogP 3.81, HBA 4, HBD 0, PSA 46.61, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cscn2)C1
InChIKey: IEYMSYIQHLHOEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.86, ALogP 3.84, HBA 4, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N(C)CCC3CCCCO3)oc2c1C
InChIKey: XWSWIKGEFDMAIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.44, ALogP 4.39, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3ccnc3C)n2)cc1
InChIKey: OBCXBWGTRMDLAB-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 334.3, ALogP 3.67, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: RYOXGENASFHQRV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): N#Cc1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N
InChIKey: VCIPWRSFWAJDBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.33, ALogP 2.68, HBA 6, HBD 2, PSA 104.69, QED 0.65
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2C)cc1
InChIKey: TUQIZSWJEQBXKY-KGENOOAVSA-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 387.44, ALogP 3.56, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CC1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AXKCRIJNCDDLJP-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 359.77, ALogP 3.21, HBA 5, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVBPVAVJVPCQNZ-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 497.01, ALogP 3.78, HBA 7, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(Br)cc1
InChIKey: NMAQDJJQENNZQC-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 406.27, ALogP 2.05, HBA 6, HBD 2, PSA 88.39, QED 0.51
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCC4COc5ccccc5O4)C3)ccc21
InChIKey: OJZOOFSTPKMRFZ-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 487.53, ALogP 1.49, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: BHHFFDJTKCNMSB-IUXPMGMMSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.45, ALogP 1.3, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): CCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIKey: RZZMWFQZYXUBJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.33, ALogP 0.49, HBA 9, HBD 1, PSA 104.03, QED 0.35
Compound (SMILES): CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccn1
InChIKey: ZULFRKZYEQZTBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.48, ALogP 4.45, HBA 5, HBD 0, PSA 43.82, QED 0.54
Compound (SMILES): C/C(NCCCn1ccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: HLOIRJWCUAQARO-FYWRMAATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.43, ALogP 1.55, HBA 6, HBD 2, PSA 96.33, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccco1
InChIKey: RHKCPTJIDSINEA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 321.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): CCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: CPKYBYLKJSEEQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.51, ALogP 1.74, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIKey: KJSFFWRATWFBOL-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 339.38, ALogP 3.24, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): Cc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: WLZFCGHZFXJZHX-HJWRWDBZSA-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 299.37, ALogP 3.06, HBA 4, HBD 1, PSA 63.24, QED 0.69
Compound (SMILES): CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc12
InChIKey: QZQYRHISTKVETD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.58, ALogP 1.04, HBA 8, HBD 4, PSA 163.01, QED 0.26
Compound (SMILES): Cc1ccc(Sc2c(C(=O)Nc3ccc(F)cc3F)c(C(F)(F)F)nn2C)cc1
InChIKey: AJLLAFQOGPLUOZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.4, ALogP 5.43, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1C
InChIKey: NQMPONZEIHEULB-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 337.47, ALogP 2.74, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2)[nH]n1
InChIKey: ZWEOMTILKLVITE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.59, ALogP 3.26, HBA 7, HBD 3, PSA 121.77, QED 0.23
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccc(Cl)cc1
InChIKey: BWVRPSLUNHVZNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.72, ALogP 3.2, HBA 4, HBD 2, PSA 83.96, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2N)cc1
InChIKey: VVRDVFKJMDCXEO-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 537.07, ALogP 3.23, HBA 9, HBD 2, PSA 132.44, QED 0.33
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: DQIUAQPTFQRTIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.9, ALogP 4.04, HBA 5, HBD 1, PSA 83.76, QED 0.57
Compound (SMILES): CCOCCCNC(=O)c1ccc(OC(C)=O)cc1
InChIKey: RDMQEKYJPDZQRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 1.77, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)NC1CCCCC1
InChIKey: RUVKJHTWBVHVCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.45, ALogP 3.68, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: SHAULVJXJIVKPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.34, ALogP 3.87, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)N1CCOCC1.O=C(O)C(=O)O
InChIKey: KDQIXLFHSHSFNN-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 295.43, ALogP 0.8, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): N#C/C(=C(\O)c1cc(Cl)sc1Cl)c1nc2ccccc2[nH]1
InChIKey: GEHYBUOKRHWPOE-XYOKQWHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.2, ALogP 4.88, HBA 4, HBD 2, PSA 72.7, QED 0.52
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: HBCBTOSJSPOPSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.49, ALogP 1.82, HBA 4, HBD 2, PSA 95.16, QED 0.75
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)nc2c1
InChIKey: JPYJXXMFQGNROT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.45, ALogP 2.19, HBA 9, HBD 1, PSA 116.95, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)c1sc(Nc2ccccc2F)nc1-c1ccccc1
InChIKey: GCLFKPRTMFRCJN-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 390.44, ALogP 5.34, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: PWNUQCSPOMLBLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.42, ALogP 2.31, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)N2CCCCCC2)n1
InChIKey: HXRPMNLNMUBYDE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.41, ALogP 1.34, HBA 5, HBD 2, PSA 104.29, QED 0.87
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCOCC1.O=C(O)C(=O)O
InChIKey: JEBSSHZXLOGVNW-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 379.5, ALogP 2.25, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): O=S(=O)(NN=C1CCCCCCC1)c1ccc(Br)cc1
InChIKey: KOAZPFLKASKSTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.29, ALogP 3.83, HBA 3, HBD 1, PSA 58.53, QED 0.83
Compound (SMILES): COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIKey: SGLDSZOBKQOHAC-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.24, ALogP 2.84, HBA 6, HBD 2, PSA 102.44, QED 0.81
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: CTUFNKONUQFRNU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.54, ALogP 1.97, HBA 6, HBD 1, PSA 113.09, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1
InChIKey: CABJKDQLTBDBHM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 3.85, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(C)=C3C.Cl
InChIKey: IQCZJACNCKLBHV-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 298.39, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCC(=O)NCc2ccco2)o1
InChIKey: DGFNGSMGHPFNGO-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 382.45, ALogP 3.45, HBA 6, HBD 2, PSA 96.95, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(C(=O)CCN4C(=O)c5ccccc5C4=O)=NN[C@@H]3C2=O)cc1
InChIKey: JIPMAJYWEQFPSK-MJGOQNOKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.42, ALogP 1.07, HBA 7, HBD 1, PSA 116.22, QED 0.71
Compound (SMILES): Cl.Cn1c(=N)n(CC(O)c2ccco2)c2ccccc21
InChIKey: OKMUURDTWDTIRB-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 257.29, ALogP 1.79, HBA 5, HBD 2, PSA 67.08, QED 0.75
Compound (SMILES): CC(C)CN=C(S)N1CCC(Cc2ccccc2)CC1
InChIKey: TXTGJTDNZIVVAA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.48, ALogP 3.88, HBA 1, HBD 1, PSA 15.6, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1
InChIKey: OGMYIYPDJCDHDF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.39, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CN3CCN(C)CC3)cc12.Cl
InChIKey: OXZMWWTWKWBGFX-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 465.59, ALogP 3.41, HBA 7, HBD 1, PSA 67.17, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: JIMLOXBHGGUDPE-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.31, ALogP 5.27, HBA 4, HBD 2, PSA 99.42, QED 0.36
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1
InChIKey: HYYIKCLHBIGEDQ-BAQGIRSFSA-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 273.14, ALogP 2.92, HBA 3, HBD 1, PSA 55.45, QED 0.8
Compound (SMILES): Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)O
InChIKey: QFZUVSPWUVXHMS-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 306.37, ALogP 2.58, HBA 6, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: MOUJUMMLDSXFMT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.65, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cn3cccnc3n2)c1
InChIKey: FJRCXUMMSKPWPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.36, ALogP 1.65, HBA 5, HBD 0, PSA 67.57, QED 0.74
Compound (SMILES): COc1ccc(OCCCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: UZKOIVJBTMAVLC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccccc1-c1ccccc1)N(C)Cc1nc(O)c2ccccc2n1
InChIKey: JOEUATLRQFENDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 4.46, HBA 5, HBD 2, PSA 78.35, QED 0.49
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIKey: LWPOFSWBIHYPJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.77, ALogP 2.5, HBA 6, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3=NNC(=O)CC3)sc2c1
InChIKey: NUFXYZZCISQNKC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.36, ALogP 1.9, HBA 6, HBD 2, PSA 92.68, QED 0.9
Compound (SMILES): Cc1ccc(/C=C2\SC(N)=NC2=O)s1
InChIKey: QSCATTCVNHITGW-DAXSKMNVSA-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 224.31, ALogP 1.99, HBA 4, HBD 1, PSA 55.45, QED 0.74
Compound (SMILES): Fc1cccc(F)c1/C=C/c1ccc2ccccc2n1
InChIKey: WSACSADFZCIBQG-ZHACJKMWSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.28, ALogP 4.68, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): O=C1CN(C(=O)COC(=O)Cc2ccsc2)c2ccccc2N1
InChIKey: LLLHGXJNNSJUTO-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.37, ALogP 1.82, HBA 5, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: NNFGNVWEHBLXET-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 407.45, ALogP 2.9, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(CCN2CCOCC2)c2ccccc21
InChIKey: ZPUDPCHAPLTBGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.34, ALogP 1.17, HBA 5, HBD 0, PSA 80.36, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1cccs1
InChIKey: ODKFYEBYGOSHQC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.38, ALogP 3.8, HBA 4, HBD 1, PSA 66.48, QED 0.73