lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1
InChIKey: LWZLDXSMRRHHGP-RMKNXTFCSA-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 298.34, ALogP 3.67, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)ccc1F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: MGNPDSQMZQAAOT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.34, ALogP 4.86, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccccc3)C(C)(C1)C(/C=C/c1ccccc1)CC2=O
InChIKey: ZQFUBYANRIKBOH-SXZOPZGESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.53, ALogP 6.9, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1
InChIKey: LQGMWJQGYLWKBM-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 399.54, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): Oc1ccccc1-c1n[nH]c(-c2ccccc2O)n1
InChIKey: HIZVPOSTRMNMOK-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.55, HBA 4, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2cccs2)nn1
InChIKey: WMNKMQPONWYDLO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.46, ALogP 3.94, HBA 6, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(C)c1O
InChIKey: AGKSGHQGKTUZIK-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 359.38, ALogP 2.86, HBA 6, HBD 2, PSA 105.69, QED 0.61
Compound (SMILES): CCCCC(CC)CN
InChIKey: LTHNHFOGQMKPOV-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 129.25, ALogP 2.16, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2
InChIKey: QZNWJDHPYHYFNH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.54, ALogP 4.01, HBA 5, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: YYDPZFFISFJSCM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.48, ALogP 4.06, HBA 5, HBD 1, PSA 85.24, QED 0.45
Compound (SMILES): O=C(CN1CCSc2ccccc21)NCCCc1ccccc1
InChIKey: AFVMNUGQKKDZQF-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 326.46, ALogP 3.35, HBA 3, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: PVVCLJJOJARCHP-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 375.4, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)COC(=O)c2[nH]nc3ccccc23)c1
InChIKey: ZSWRDGHJOFVNTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.98, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: DTRXUCATVGQUPC-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 480.66, ALogP 6.63, HBA 4, HBD 2, PSA 57.26, QED 0.25
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CCCc3nc(O)c4ccccc4n3)n2)cc1OC
InChIKey: RWLNERLHLSVRQU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.52, ALogP 4.44, HBA 8, HBD 2, PSA 106.46, QED 0.41
Compound (SMILES): CCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: DPGABWRNHYGOHK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.53, ALogP 2.85, HBA 6, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1N1Cc2ccccc2C1
InChIKey: NPGVEXFQYJJTHT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.74, ALogP 3.87, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: OTQNDJWZZYADBZ-CMDGGOBGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.41, ALogP 1.73, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): CCOc1c(Cl)cc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1OC
InChIKey: CKOZYGAWAXCCOX-VBKFSLOCSA-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 441.92, ALogP 4.02, HBA 5, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)cnc1SC(C)C(=O)NC(N)=O
InChIKey: OABOJYASVVYMJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.86, ALogP 3.07, HBA 5, HBD 2, PSA 90.01, QED 0.61
Compound (SMILES): CCOc1ccccc1Nc1nc2ccccc2n1C(C)C
InChIKey: LEFDSVRFFPUBQY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.39, ALogP 4.76, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1
InChIKey: MVKNNRUBMMAATQ-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 445.59, ALogP 2.29, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): N#C/C(=C(/O)COC(=O)COc1cccc(Br)c1)c1nc2ccccc2[nH]1
InChIKey: DDGCARPOMWJSJC-VKAVYKQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.24, ALogP 3.74, HBA 6, HBD 2, PSA 108.23, QED 0.35
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: IPHXJVYRKKJIQP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  33600 nM (pChEMBL 4.473999977111816)
Descriptors: MW 359.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3cccc4nccnc34)C2)cc1C
InChIKey: GSTBMCZYAYCRFB-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.5, ALogP 4.35, HBA 5, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): Cc1ccccc1-n1ncc2c(SCC(=O)NC3CCCC3)ncnc21
InChIKey: CSIFYXOOKRNMDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.48, ALogP 3.27, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F
InChIKey: PZTJAKRVBIGUNF-RMKNXTFCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.3, ALogP 3.86, HBA 5, HBD 1, PSA 90.7, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)cc3n2)cc1
InChIKey: MWNFSLZYYXMXCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.37, ALogP 3.96, HBA 4, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(C)C2=O)cc1
InChIKey: BTUMTAKSVBBUOR-TZTMDHJLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.55, ALogP 4.35, HBA 4, HBD 0, PSA 78, QED 0.47
Compound (SMILES): O=C(NCc1ccccn1)c1[nH]nc2ccccc12
InChIKey: MCPGTFMPDWURDA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 252.28, ALogP 1.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(F)ccc3F)ncc2S1(=O)=O
InChIKey: LGBNLZHGIRCPSS-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 462.5, ALogP 3.68, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): O=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIKey: NSHVQHVKKXWTAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.57, ALogP 4.94, HBA 7, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): Cc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1Cl
InChIKey: AQMOPNXWEVVFMY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.94, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: QKOUAOBAQPSAFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 2.83, HBA 8, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCCC1
InChIKey: JZAJBVSZANTHST-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.56, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): COc1cc2c(C#CCCCO)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC
InChIKey: BSXUZVWXQJUTIW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.41, ALogP 3.47, HBA 6, HBD 1, PSA 92.69, QED 0.53
Compound (SMILES): CCCC(=O)NC(=S)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: OUFLJLOFZLWJGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.41, ALogP 2.08, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): CC(C)c1onc(C(=O)Nc2cccc(O)c2)c1[N+](=O)[O-]
InChIKey: NSDZYGUZEATXNM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.26, ALogP 2.66, HBA 6, HBD 2, PSA 118.5, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: GRQUVXSIMZHDAX-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 493.59, ALogP 3.8, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: PGTNRXGMNNYGTF-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 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1
InChIKey: PUIQADDAXMZCKB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 2.82, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccccc23)NC1=S
InChIKey: DRFVADQCHASMJB-WJDWOHSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.49, ALogP 2.34, HBA 4, HBD 1, PSA 57.58, QED 0.65
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: NWVUVXQWWFDSJD-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 451.55, ALogP 1.56, HBA 7, HBD 1, PSA 101.32, QED 0.71
Compound (SMILES): O=C(CSc1cc(Cl)ccc1Cl)NC1CCCc2ccccc21
InChIKey: QBGWMBAKXRLDDX-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 366.31, ALogP 5.28, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): Cc1nn(CC(=O)NCc2cc3ccccc3[nH]2)c(C)c1[N+](=O)[O-]
InChIKey: IFDDRIBMCISMPR-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 2.21, HBA 5, HBD 2, PSA 105.85, QED 0.55
Compound (SMILES): COc1ccc(C(=O)c2c(N)sc3c2CCN(C)C3)cc1
InChIKey: HTGDDQHLBJKQSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 302.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cc(F)cc(F)c1
InChIKey: OYJNUOALPYZIJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.31, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCC1(NC(C)=O)CC2CC1CC2NC(C)=O
InChIKey: BAWAPMYFJGDHHF-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 238.33, ALogP 1.21, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1
InChIKey: XFNWPISIHLSULE-LBPRGKRZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 1.1, HBA 5, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIKey: CIEDGRWWCWXCMK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.55, ALogP 2.57, HBA 7, HBD 1, PSA 96.87, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1OC
InChIKey: UKZMUSHNNHBWJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.27, ALogP 0.7, HBA 5, HBD 3, PSA 102.26, QED 0.43
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccc(Cl)cc3)ccc2n(C)c1=O
InChIKey: QLEVNUKDVQFWNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.9, ALogP 1.2, HBA 7, HBD 2, PSA 119.27, QED 0.58
Compound (SMILES): O=C(NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LPIDYYWYWZKITP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 588.9, ALogP 5.2, HBA 8, HBD 2, PSA 131.3, QED 0.17
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1
InChIKey: ZIYDUOXYFIWRDB-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 395.5, ALogP 3.79, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIKey: KMSWDYZTQYLDLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.49, ALogP 3.68, HBA 4, HBD 1, PSA 68.87, QED 0.67
Compound (SMILES): CC(CN1CCCCC1)OC(=O)Cc1ccc(Cl)cc1
InChIKey: UTXPRJDVJJXPDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.81, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VFRIJSPVUBEKEO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.43, ALogP 3.67, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: CIEANSJVFJGPDS-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 472.52, ALogP 2.61, HBA 8, HBD 1, PSA 111.99, QED 0.56
Compound (SMILES): CCOc1nc2ccccc2cc1C=O
InChIKey: CESLWPRTYCZPSW-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 201.22, ALogP 2.45, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIKey: OBAZEJTYKBDMHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.59, ALogP 3.11, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: FMWCTJQLIAKNIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.46, ALogP 4.95, HBA 9, HBD 1, PSA 121.78, QED 0.27
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cc(OC)nc3ccccc23)CC1
InChIKey: CAKSLIZSAUUKMD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 3.83, HBA 5, HBD 0, PSA 68.73, QED 0.69
Compound (SMILES): CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: YZSGZPADIMIHJB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 433.49, ALogP 2.97, HBA 8, HBD 0, PSA 103.99, QED 0.51
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(F)cc3F)nnc12
InChIKey: MQILDGAJAHPAMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.41, ALogP 2.88, HBA 7, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): O=C1NCCN=C1/C=C(\O)c1cccc(Br)c1
InChIKey: YTAJKOMYAHOLLR-XFFZJAGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.14, ALogP 1.92, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1
InChIKey: KAHGBOHCJFKVGS-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 6510.69 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.38, ALogP 2.55, HBA 6, HBD 1, PSA 60.39, QED 0.92
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\NCCN2CCNCC2)C1=O
InChIKey: KRDWXAPCOVCCPD-OUKQBFOZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.41, ALogP -0.34, HBA 7, HBD 3, PSA 103.01, QED 0.36
Compound (SMILES): Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: AXFCQVPRYHULEA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.29, ALogP 2.95, HBA 6, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)CC1
InChIKey: MOKMOOPXIJXQQE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.53, ALogP 2.16, HBA 7, HBD 0, PSA 91.93, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F
InChIKey: MLZOQSJEXLROFX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.28, ALogP 2.92, HBA 4, HBD 1, PSA 66.04, QED 0.87
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: KUUJDYBZJUESGB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.48, ALogP 2.93, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(Cl)cc3)cn(CC(=O)Nc3ccc4c(c3)OCCO4)c2n1
InChIKey: GENLOKMYCJMSBN-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 489.92, ALogP 4, HBA 7, HBD 1, PSA 99.52, QED 0.43
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O
InChIKey: FQTJDZVMCGARKR-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.5, ALogP 2.88, HBA 8, HBD 2, PSA 123.05, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cccc(OC)c4OC)nnc23)cc1
InChIKey: HZLNMPGFDVRPPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.48, ALogP 3.79, HBA 8, HBD 0, PSA 79.88, QED 0.4
Compound (SMILES): Cc1noc(C)c1COC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: HOEQCMHPDLIIMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 4.08, HBA 5, HBD 0, PSA 61.56, QED 0.63
Compound (SMILES): CCOC(=O)c1c(CSc2cccs2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: STCBTRNNMANGIR-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 483.45, ALogP 5.24, HBA 7, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1
InChIKey: XWTUVOHPPFEFNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.61, ALogP 2.45, HBA 9, HBD 2, PSA 131.9, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl
InChIKey: HOOUPKGDPPEGSM-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 473, ALogP 0.69, HBA 6, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NLFHDAWGSMIYBF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.77, ALogP 4.38, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)ccc21
InChIKey: UXOXRNIBKHUOGI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.6, ALogP 3.87, HBA 4, HBD 1, PSA 94.99, QED 0.46
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3Cc3ccco3)c(=O)n2c1
InChIKey: SNXWDPLAXCMDSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.44, ALogP 2.6, HBA 8, HBD 2, PSA 118.53, QED 0.42
Compound (SMILES): CN(Cc1cc(=O)n2ccsc2n1)Cc1nc(O)c2ccccc2n1
InChIKey: ZYCBMPLCNHVPQI-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 353.41, ALogP 2.04, HBA 8, HBD 1, PSA 83.62, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIKey: QLWCVBASANWRDZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.56, ALogP 3.1, HBA 9, HBD 1, PSA 116.02, QED 0.44
Compound (SMILES): CC1CCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1
InChIKey: WYTQQQWQTMETPB-JXMROGBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.43, ALogP 4.26, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2Cc2ccccc2)C1
InChIKey: PNIAQTXJVGYYMH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.33, ALogP 3.16, HBA 2, HBD 1, PSA 45.75, QED 0.89
Compound (SMILES): COc1coc(/C=C/C(=O)O)cc1=O
InChIKey: JBPBZBHBRQKHLA-NSCUHMNNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 196.16, ALogP 0.75, HBA 4, HBD 1, PSA 76.74, QED 0.72
Compound (SMILES): C[C@@H]1[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@@H]4CC[C@@]32CN1C
InChIKey: GPLGAQQQNWMVMM-GZYAVHOCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)ccc21
InChIKey: HMOOEJFESNANOS-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 472.57, ALogP 4.53, HBA 8, HBD 2, PSA 99.99, QED 0.27
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIKey: MMXWBDZYPAANKM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.94, ALogP 5.29, HBA 7, HBD 1, PSA 102.41, QED 0.35