lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(=Nc1cc(C)cc(C)c1)Nc1nc(C)cc(C)n1
InChIKey: NWDZXMJEIBTWEL-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 311.39, ALogP 2.95, HBA 4, HBD 2, PSA 79.27, QED 0.66
Compound (SMILES): CCCCNC(=O)Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2
InChIKey: USWPGZWJWJRKNS-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 358.87, ALogP 3.57, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: ZHRLCEBUVKQWKZ-SUHMBNCMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 510.59, ALogP 3.82, HBA 5, HBD 2, PSA 114.09, QED 0.5
Compound (SMILES): Cc1cccc2cc3c(N)c(C#N)sc3nc12
InChIKey: MUWMCMNRTNFPQD-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 239.3, ALogP 3.21, HBA 4, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: WNQVDJZNIWVZNO-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 339.42, ALogP 2.94, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: NMSZLWWHVFXKII-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 3.12, HBA 6, HBD 1, PSA 57.18, QED 0.93
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1ccccc1Cl
InChIKey: ZKWRLLLSMPLCID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.15, ALogP 3.81, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: GIPWERARCKOCIU-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 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)C(C)C
InChIKey: UGOGBLQQDNPDIH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.29, ALogP 4.07, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIKey: ANDSXDKABIYGPB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.57, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C
InChIKey: WWPAXXYHPWPDBK-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 414.31, ALogP 3.13, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)n1C
InChIKey: IYYRZIJLGLHPHA-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 298.32, ALogP 0.88, HBA 6, HBD 1, PSA 90.54, QED 0.83
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1cccs1
InChIKey: VKEDPCZGXGVKAT-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 270.36, ALogP 3.3, HBA 3, HBD 0, PSA 44.1, QED 0.84
Compound (SMILES): COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1
InChIKey: GALHDRPREXXACI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.47, ALogP 5.14, HBA 8, HBD 0, PSA 92.79, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(OC(F)F)cc3)cc(-c3ccccc3)nc2n(C)c1=O
InChIKey: WJGZZXOFNLRKIM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.39, ALogP 3.57, HBA 6, HBD 0, PSA 66.12, QED 0.52
Compound (SMILES): COc1cc(Cn2cnnn2)ccc1O
InChIKey: FXYDBFZHLXCWLS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.21, ALogP 0.44, HBA 6, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: XQWDZCQZXORVTL-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 496.97, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.42
Compound (SMILES): CN(C)CC(=O)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: DKLXJBZQNWQGBL-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 218.3, ALogP 1.13, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC1CCc2sc(-c3nnc(S)o3)cc2C1
InChIKey: MTQXIHOGDKIHRU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.36, ALogP 3.21, HBA 5, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): CCOC(=O)c1nc(NNC(C)=O)sc1C
InChIKey: JRIGEBBJVSIXCD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 243.29, ALogP 1.09, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1
InChIKey: KXKMQHULILXIET-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 378.43, ALogP 3.07, HBA 5, HBD 0, PSA 62.99, QED 0.7
Compound (SMILES): C=CCNC(=O)/C(C#N)=C\c1cc(Cl)c(OCC)c(OC)c1
InChIKey: XWLUDWGRJMGRPQ-GHXNOFRVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.78, ALogP 2.96, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIKey: VWYODXVPXYOCPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.89, ALogP 3.65, HBA 6, HBD 1, PSA 86.11, QED 0.77
Compound (SMILES): CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
InChIKey: RVOVVVWXCRDRHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.93, ALogP 2.49, HBA 8, HBD 1, PSA 98.36, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: SUETYZFUQIDDPD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 2.28, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: YACVIZPFYLHRPI-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 325.45, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RDBHDOJRMHZTDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.46, ALogP 7.16, HBA 5, HBD 1, PSA 56.79, QED 0.28
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCc2ccccc2C1
InChIKey: PXGSSQILISWJMF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 432.52, ALogP 1.68, HBA 5, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QHUJAQLVAPXLGV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 403.34, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: RSQKKNPJKLBGPF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.88, ALogP 2.71, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)cc1Br
InChIKey: OMJRGCMBZNKHIT-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 470.35, ALogP 1.56, HBA 9, HBD 1, PSA 113.39, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cs1
InChIKey: HFRQTRWPZIYFIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIKey: SYPMGAWIEWCDEG-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 = 56100.9 nM (pChEMBL 4.25)
Descriptors: MW 374.4, ALogP 1.74, HBA 6, HBD 3, PSA 122.41, QED 0.66
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2cncc(Br)c2)ccc1Br
InChIKey: BLLLNGMTPPPREZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.13, ALogP 3.44, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.OC(CN1CCCC1)Cn1ccc2ccccc21
InChIKey: MBEJBSHXVCXXGN-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 244.34, ALogP 2.1, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
InChIKey: YYQVQZHCKQIBBF-RVDMUPIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.41, ALogP 4.26, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UEZDHCZKYJJGJF-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 463.99, ALogP 3.14, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)c1C
InChIKey: UTLSNXSHWQOXQS-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 377.46, ALogP 3.81, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccco1
InChIKey: QZZWEWQEZZICJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.31, ALogP 2.05, HBA 6, HBD 1, PSA 90.27, QED 0.62
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: BGXZPXNTQICWOW-NQUIPPIDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 637.14, ALogP 5.53, HBA 6, HBD 2, PSA 123.32, QED 0.24
Compound (SMILES): CN(C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: FVWUAVLSSJRING-ZHACJKMWSA-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 381.46, ALogP 3.25, HBA 6, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O
InChIKey: IIAFMFDMAAOKNG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.44, ALogP 3.57, HBA 6, HBD 0, PSA 68.61, QED 0.48
Compound (SMILES): COc1ccc(N=C(S)NCc2ccc(Cl)cc2)c(OC)c1
InChIKey: LXKYCQKMBZUNJK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.84, ALogP 4.06, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): Nc1ccc(C(=O)c2cccs2)cc1
InChIKey: SZVBEQYGAAQDTR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)c2cc(Br)ccc2Br)cc1
InChIKey: DPZQLEIJXOSUPC-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 383.08, ALogP 5.03, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UPVSSGFVFPRGOP-NVNXTCNLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.83, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
InChIKey: JZKQSPKLMTWQKC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 4, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2c2ccccc2)n1
InChIKey: QSQNSSCFXAFGAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 1.91, HBA 5, HBD 1, PSA 70.48, QED 0.91
Compound (SMILES): Cc1nc(N2CCCCC2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FMJHZXDEVBQMET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.4, ALogP 3.58, HBA 6, HBD 0, PSA 76.34, QED 0.49
Compound (SMILES): CCc1ccccc1NNC(=O)c1cc(C)on1
InChIKey: KSVPKSLFSHRYCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.28, ALogP 2.3, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1cc2ccccc2o1
InChIKey: UMIVCGRBXJZBCK-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 325.41, ALogP 5.02, HBA 5, HBD 0, PSA 43.1, QED 0.39
Compound (SMILES): Cc1nc(C)c(-c2csc(NCCc3ccccc3)n2)s1.O=C(O)C(=O)O
InChIKey: CQOGICXRFNOSGZ-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 315.47, ALogP 4.54, HBA 5, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1
InChIKey: IIEPJQCANDOPBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.75, ALogP 2.54, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)nc(C)n2C
InChIKey: GGXNPLFCQIVQJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 246.31, ALogP 2.41, HBA 3, HBD 2, PSA 58.95, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: NKALWHIBQTXTMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)on2)cc1
InChIKey: QQLTXGPQSOPLDE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.44, ALogP 1.23, HBA 8, HBD 2, PSA 136.83, QED 0.56
Compound (SMILES): Cc1ccc(-c2nonc2NC(=O)c2ccco2)cc1
InChIKey: KVTBFLCWAIPDRX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCOC(=O)c1cnn(CCOC(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(OC)cc1
InChIKey: CDPYZJXVCUKBGY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.48, ALogP 3.19, HBA 9, HBD 1, PSA 117.98, QED 0.45
Compound (SMILES): O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCCCC1
InChIKey: SQDJDMBKCITAOW-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 334.46, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Nc1n[nH]c(SCC(=O)N2N=C3/C(=C/c4ccco4)CCCC3C2c2ccco2)n1
InChIKey: MVXYVZRYAOLSFW-ZRDIBKRKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.49, ALogP 3.49, HBA 8, HBD 2, PSA 126.54, QED 0.6
Compound (SMILES): CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1
InChIKey: WQNGGNHCCPFEBA-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 420.49, ALogP 4.94, HBA 5, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIKey: QWLMBMDCJGZWRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 2.38, HBA 7, HBD 0, PSA 94.39, QED 0.6
Compound (SMILES): CCOc1nc(SCCOc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: AYTQUIGQFYRMRK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5537 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.31, ALogP 3.81, HBA 7, HBD 0, PSA 60.37, QED 0.5
Compound (SMILES): O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ODPMESNQUXILQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.56, ALogP 1.29, HBA 6, HBD 3, PSA 140.91, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSc2ccccc2)c([N+](=O)[O-])c1
InChIKey: VEEWEIYWTALEGI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.35, ALogP 3.33, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1O
InChIKey: ZTDZJWOLFMBCGV-NVNXTCNLSA-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 436.85, ALogP 3.87, HBA 6, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: SNKTWKQBGOLSSV-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 357.5, ALogP 3.56, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: SQSIQSMFTVZXCW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): COC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12
InChIKey: YCTOCUCSEQVKKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.39, ALogP 2.96, HBA 8, HBD 1, PSA 101.49, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: QUTCKCUXEZSYEZ-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 336.31, ALogP 3.38, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C)ccc2C)cc1
InChIKey: BPDSRYNRVBFFCK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.51, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc1cccnc1
InChIKey: AVPJKOHNISVALD-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.46, ALogP 3.38, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: HIEUKZAEHOYREI-ZRDIBKRKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 4.13, HBA 4, HBD 1, PSA 51.58, QED 0.79
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: AIFVAYFVFUWILM-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 390.4, ALogP 2.33, HBA 8, HBD 0, PSA 88.24, QED 0.47
Compound (SMILES): Cc1ccc(C23CC4CC(CC(NC(=O)NCCN(C)C)(C4)C2)C3)cc1
InChIKey: SBUSMVQQRPYJAD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 355.53, ALogP 3.45, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: QYIZCZQLIXJZOX-XDHOZWIPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  29950 nM (pChEMBL 4.52400016784668)
Descriptors: MW 451.28, ALogP 5.21, HBA 4, HBD 1, PSA 83.11, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1
InChIKey: HYOBKLNHRNHASD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.32, ALogP 3.06, HBA 4, HBD 2, PSA 84.23, QED 0.85
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccccc2OC)C3C1=O
InChIKey: SYQZQVPFRVHQAI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.43, ALogP 0.66, HBA 6, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(C)c2)S3)CC1
InChIKey: YLSQUOJRUCVOGX-HYARGMPZSA-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 450.56, ALogP 4.5, HBA 5, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O
InChIKey: LEIIXSXKUWYFJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 571.73, ALogP 3.8, HBA 9, HBD 2, PSA 131.75, QED 0.2
Compound (SMILES): CCOC(=S)SCc1cn2cccc(C)c2n1
InChIKey: WMYVPKJGICOILU-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.39, ALogP 3.2, HBA 5, HBD 0, PSA 26.53, QED 0.8
Compound (SMILES): CCCCC1(O)CC(C(F)(F)F)=NN1C(=O)COc1ccccc1
InChIKey: OEHWKKNOFFRJDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.33, ALogP 3.09, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): CCCCOCC1CC(CC#CCN2CCCCC2)C(=O)O1.O=C(O)C(=O)O
InChIKey: AVCWXNIKKRNBNW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.43, ALogP 2.61, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIKey: NYFPMKXPOLIZLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.39, ALogP 4.91, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIKey: XNEURKZZRITXSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.48, ALogP 2.57, HBA 5, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C1CCN(c2ncccn2)CC1
InChIKey: UITTWBVBMVWPBM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 1.46, HBA 5, HBD 2, PSA 87.22, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1
InChIKey: WQAFRPPQKHTVHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.54, ALogP 4.58, HBA 6, HBD 2, PSA 117.68, QED 0.45
Compound (SMILES): CCc1cc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2cc1O
InChIKey: GHGBUVFGWVYFOX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.47, ALogP 3.38, HBA 5, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): ClCCSc1nnc(-c2cccnc2)o1
InChIKey: BGCUJSLWTFJNNE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.7, ALogP 2.46, HBA 5, HBD 0, PSA 51.81, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: UMNINMJIBYJOLT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.43, ALogP 2.88, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NC2CCCC2)c2ccccc21
InChIKey: PVIVYGSGAXYFDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 2.76, HBA 4, HBD 1, PSA 60.33, QED 0.83