lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1cccnc1
InChIKey: QYLRJPYLDJPSBC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.33, ALogP 2.83, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): c1ccc(C(Cc2nc(-c3ccncc3)no2)c2ccccc2)cc1
InChIKey: JYPYYFFRWXFBTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.39, ALogP 4.51, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccnc4)cc23)CC1
InChIKey: MDCLMFLFAKHOEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.38, ALogP 2.44, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): O=Cc1c(-c2ccc(F)cc2)nc2ccccn12
InChIKey: UNQZNGMFGRJLEG-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 240.24, ALogP 2.95, HBA 3, HBD 0, PSA 34.37, QED 0.65
Compound (SMILES): Cc1cccc(OC(=O)c2cn(C)nc2C(F)(F)F)c1C
InChIKey: YHQUJOJKXDJUIK-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 298.26, ALogP 3.27, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): CCCc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1
InChIKey: NODLWPCSGXPZNT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.23, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIKey: LBUYHLIMZDHCAW-MDZDMXLPSA-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 363.34, ALogP 3.58, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(S)nnc2COc2cccc(C)c2)cc1
InChIKey: CZXQLCORKIRNNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.41, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: TUVAOSWVESIZJL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.61, ALogP 3.18, HBA 8, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): CN(CCCN1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: GWMBXRFKTLMDDH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.49, ALogP 0.84, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: AJVJWAPSQRSVNK-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 570.42, ALogP 4.17, HBA 6, HBD 2, PSA 121.81, QED 0.31
Compound (SMILES): COc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12
InChIKey: CCNUXFSTWRLTEQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.47, ALogP 3.81, HBA 6, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): Br.O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Br)s1
InChIKey: XBZRHIAGWRFKPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.25, ALogP 3.39, HBA 5, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): CCCN1CCC(=O)N(CCSc2ccc(NC(C)=O)cc2)CC1
InChIKey: LUMLOKXMIIUACQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.5, ALogP 2.68, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccccc1)NCc1ccco1
InChIKey: KYYBWMIQPYMZNV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.26, ALogP 1.75, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n[nH]2)c1
InChIKey: CIGHHXSRBSCJLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.47, ALogP 3.45, HBA 6, HBD 3, PSA 104.94, QED 0.47
Compound (SMILES): CCN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: KPDYIDKQARTZQA-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 345.47, ALogP 1.79, HBA 5, HBD 0, PSA 45.55, QED 0.79
Compound (SMILES): Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCC4)cc(=O)c2cc1C
InChIKey: VXRNEXRQFQIFGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.56, ALogP 4.12, HBA 6, HBD 2, PSA 97.64, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1
InChIKey: MAECILYKCQUQAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.44, ALogP 4.08, HBA 5, HBD 2, PSA 90.13, QED 0.52
Compound (SMILES): O=Cc1cn(CCC(=O)O)nc1-c1cccc(Br)c1
InChIKey: IIKCKTQNZCORGZ-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 323.15, ALogP 2.6, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1OC
InChIKey: RQZYTOQAOISFDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.53, ALogP 4.41, HBA 6, HBD 1, PSA 86.63, QED 0.4
Compound (SMILES): CCCN1CCOC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: SYNMIUSOESQORS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.33, ALogP 1.56, HBA 5, HBD 1, PSA 101.78, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1Cl
InChIKey: RPTRLIIPLCIWJB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1N.Cl
InChIKey: RYEBYUUVLQRIFL-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 177.29, ALogP 3.18, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: KPBVRCIBDZVMNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.88, ALogP 2.25, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): Br.CC(=O)c1ccc(N2Cc3ccccc3C3(CCOCC3)C2=N)cc1
InChIKey: VDSDPOZODKYQBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.93, HBA 3, HBD 1, PSA 53.39, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: FOBPIYMSXDFDAQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.5, ALogP 3.57, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)NCc2ccccc2Cl)cc1
InChIKey: RDCODTXMWKXRHN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.92, ALogP 4.3, HBA 4, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1
InChIKey: STNUUELXYLFSBC-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 334.4, ALogP 4.49, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=c1ccn([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: ZQKVPFKBNNAXCE-SZEDGQITSA-L
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 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)NCc3ccccc3)c2n1
InChIKey: VPAFDLGMOGSBOL-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 280.33, ALogP 2.28, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccccc3)C2)cc1
InChIKey: TVMFRIZMCDXSPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 3.64, HBA 5, HBD 1, PSA 91.98, QED 0.7
Compound (SMILES): Cc1cc(O)nc(SCn2nnc3ccccc3c2=O)n1
InChIKey: ZRJFOYLYOUJMKB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.33, ALogP 1.35, HBA 8, HBD 1, PSA 93.79, QED 0.58
Compound (SMILES): Cc1cnc2c(c1)C(=O)c1ccccc1-2
InChIKey: UDSFAVGSOSANSB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.22, ALogP 2.6, HBA 2, HBD 0, PSA 29.96, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIKey: VUJURSSFXBMDCL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.37, ALogP 2.85, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c(Br)c1
InChIKey: YSVMVPZOEQDCJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.32, ALogP 2.52, HBA 4, HBD 2, PSA 95.16, QED 0.78
Compound (SMILES): CC(OC(=O)C1=Cc2ccccc2OC1)C(=O)NCc1ccco1
InChIKey: MCIPCXBCJGJUNB-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 327.34, ALogP 2.3, HBA 5, HBD 1, PSA 77.77, QED 0.85
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCc2ccco2)cc1OC
InChIKey: SIDYGPOOYGGCKA-LFIBNONCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.4, ALogP 2.98, HBA 6, HBD 2, PSA 102.94, QED 0.57
Compound (SMILES): CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AAUVKDRWMLIFOM-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 330.84, ALogP 1.97, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CCSc1nc2ccccc2n1CC(=O)N1CCOCC1
InChIKey: QPXSCARTJFVEDP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 305.4, ALogP 2.01, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: QDHXJRFSOZNRKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.55, ALogP 3.51, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): CC(C)CCC(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1
InChIKey: RTERSVKGKRXLAJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.53, ALogP 4.79, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ccccc2)c1
InChIKey: DQTUHVGJPPLSIT-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 303.38, ALogP 3.43, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccccc1)c1nc2c(F)cccc2s1.Cl
InChIKey: IRUJWMYZPGKOSG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 3.8, HBA 5, HBD 0, PSA 45.67, QED 0.59
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZXWVYNPZEJCVIQ-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 420.45, ALogP 1.84, HBA 8, HBD 1, PSA 123.86, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
InChIKey: GJNVYCCWYGSTRP-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 472.57, ALogP 4.53, HBA 8, HBD 2, PSA 99.99, QED 0.27
Compound (SMILES): O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc(Cl)cc1
InChIKey: PPJGXMPOPQAUND-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.82, ALogP 4.98, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1cccc(CNc2nc[nH]n2)c1OCc1ccc(F)cc1
InChIKey: WVIUYBDPZTZVGH-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 328.35, ALogP 3.14, HBA 5, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: BFHAKWQTEVIFID-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.87, ALogP 5.75, HBA 4, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: GZFSLNJUJBAXRT-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 489.55, ALogP 4.41, HBA 5, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): O=C(CSC1=NCCN1)C1COc2ccccc2O1
InChIKey: XJWGGICMAGRMSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.33, ALogP 1.09, HBA 6, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)cc4)ccn3n2)cc1
InChIKey: JCMLIKAUCOPMQZ-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 420.44, ALogP 3.02, HBA 6, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): CC1(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)CC1
InChIKey: NNCJNZLSIUWYRF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.26, ALogP 2.67, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): COCCn1nnnc1CN1CCC(NC(=O)Nc2cccc(OC)c2)CC1
InChIKey: VBSQZIQEGZOEKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 1.11, HBA 8, HBD 2, PSA 106.43, QED 0.7
Compound (SMILES): O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NGAFDRZGAOBJDG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.43, ALogP 2.23, HBA 5, HBD 1, PSA 96.54, QED 0.62
Compound (SMILES): O=C(CCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccco1
InChIKey: OHEQBPRGBZQCDR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.51, ALogP 1.82, HBA 9, HBD 2, PSA 128.48, QED 0.36
Compound (SMILES): C1=C(c2ccccc2)CCN(c2[nH]cnc3ncnc2-3)C1
InChIKey: VXXUESNYDZSNQR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.33, ALogP 2.6, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CCc1nc2scc(-c3cccs3)c2c(=O)o1
InChIKey: RYECSJPTPDCARF-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 263.34, ALogP 3.54, HBA 5, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccccc1[N+](=O)[O-]
InChIKey: RZGKXZZYSXABRY-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 309.35, ALogP 1.38, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CC(C)c1ccc(CNc2ncc(Br)cn2)cc1
InChIKey: ICNHBBYRBLCNIN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.21, ALogP 3.97, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): CCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: TVFKFBINTQCOBU-BQYQJAHWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.23, ALogP 1.74, HBA 3, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1
InChIKey: ADNOHYKLEDQPQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1
InChIKey: JSDWRWQJSAYAPG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.55, ALogP 4.08, HBA 7, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): COC(=O)c1ncn(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)n1
InChIKey: OLQDKJGHMNCLOH-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 385.33, ALogP -0.61, HBA 12, HBD 0, PSA 145.14, QED 0.46
Compound (SMILES): OCCC1CN(Cc2ccc3cc(Cl)ccc3n2)CCN1Cc1ccsc1
InChIKey: NQYQOXQABBZQSE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.96, ALogP 4.02, HBA 5, HBD 1, PSA 39.6, QED 0.68
Compound (SMILES): CC(=O)COc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1
InChIKey: CBMXVXGRPYDGDE-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 308.33, ALogP 3.74, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CC(Sc1nc[nH]n1)C(=O)Nc1ccc(Cl)cn1
InChIKey: SCCCDACPVLIASJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.74, ALogP 1.97, HBA 5, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(C)C)cc3)nc2c1
InChIKey: GNBJFMKCNUUIMO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.44, ALogP 4.49, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): COc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: NOGRNLKNLYEZMO-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 337.76, ALogP 4.1, HBA 5, HBD 0, PSA 70.83, QED 0.41
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc(C(C)C)cc4)CC3)sc2n1
InChIKey: HPIGDJAHTMZMOF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.53, ALogP 3.44, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): COc1ccc(SCCC(=O)NNS(=O)(=O)c2cn(C)cn2)cc1
InChIKey: IQFXXFKXLTZMAS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.46, ALogP 0.92, HBA 7, HBD 2, PSA 102.32, QED 0.53
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCOCC3)c21
InChIKey: JDGJNQQCISWIQH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.38, ALogP 1.36, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2CN2CCCC2)c2ccccc2c1=O
InChIKey: WNQZIGSIHPVBEN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.46, ALogP 2.46, HBA 5, HBD 1, PSA 67.23, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc(SCc2ccc(C)cc2)nn1
InChIKey: YWYHXLXENGMCAP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.43, ALogP 4.75, HBA 4, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): Cc1[nH]c2ccc(CNS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2c1C
InChIKey: HARMADXBCTXPGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 463.58, ALogP 2.28, HBA 5, HBD 2, PSA 108.57, QED 0.58
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: LGQBARLHXPPZFV-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 483.54, ALogP 1.42, HBA 7, HBD 2, PSA 99.67, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCO2)cc1
InChIKey: VABJFHABYBHDMH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.41, ALogP 3.62, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CC(C)(CSc1ccccn1)NS(=O)(=O)c1ccccc1
InChIKey: LZAUSSNBJFNXEA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.45, ALogP 2.93, HBA 4, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): Cc1cc(C)c2oc(C(=O)NC3CCS(=O)(=O)C3)cc(=O)c2c1
InChIKey: FCKXYGCWHGXGSG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.38, ALogP 1.33, HBA 5, HBD 1, PSA 93.45, QED 0.89
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(COCC(F)(F)F)cc3)ccc21
InChIKey: KMWILXVVKUXBPD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.43, ALogP 3.34, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: WGMMUHMORCJCQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.35, ALogP 4.08, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cccc(F)c1
InChIKey: PKYQDHABCZQNOI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.43, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1OC
InChIKey: BQPURITWOVAORQ-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 343.41, ALogP 0.81, HBA 5, HBD 1, PSA 88.18, QED 0.87
Compound (SMILES): CCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1cccc(C)c1
InChIKey: CETQZYZPEUFNLA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1
InChIKey: CJMRQBGPUKCMHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.8, ALogP 1.82, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: MWWKAJFDEFDDCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.88, ALogP 3.77, HBA 7, HBD 1, PSA 94.32, QED 0.56
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: ZJWCIASFHBVTMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.48, ALogP 3.36, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)cc(OC)c1
InChIKey: CETMACBWEAGRFY-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 446.51, ALogP 3.77, HBA 7, HBD 1, PSA 87.38, QED 0.49