lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1
InChIKey: CPKLJGVAHZTUGO-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 380.5, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.86
Compound (SMILES): COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1
InChIKey: PFLVVEJGYCXRAT-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 556.62, ALogP 3.47, HBA 8, HBD 2, PSA 127.68, QED 0.31
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(F)cc2)c1=O
InChIKey: XVHWFTMACBTVIA-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 516.53, ALogP 1.5, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: LKNLFELKMGUFRV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.41, ALogP 1.52, HBA 7, HBD 1, PSA 126, QED 0.6
Compound (SMILES): Cc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2
InChIKey: MYAZHACNXHGTBQ-CLFYSBASSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1cccc(Cl)c1
InChIKey: JGQGEDMVERARQZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 2.95, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O
InChIKey: OGPPFBNXBNVDLK-BJMVGYQFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.75, ALogP 1.42, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2nncs2)cc1
InChIKey: QXGKTCLCCWAIRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.35, ALogP 2.64, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): CCCN(CCC)C(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: OISRYUZWHSXJLE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.43, ALogP 2.61, HBA 5, HBD 0, PSA 59.61, QED 0.69
Compound (SMILES): N#CC12CCCCC1CC1CCCCC1(C#N)N2CCO
InChIKey: RNEWHZODATUFLG-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 287.41, ALogP 2.59, HBA 4, HBD 1, PSA 71.05, QED 0.85
Compound (SMILES): O=C(O)CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1Cc1ccco1
InChIKey: FISREIYQPPRMNE-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 412.39, ALogP 3.73, HBA 7, HBD 2, PSA 93.18, QED 0.54
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O
InChIKey: FKMXRGJMZHPORC-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 406.44, ALogP 1.92, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PNBZQZXPNHSYHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.46, ALogP 3.09, HBA 5, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br
InChIKey: UVWOUPUKAMEOCW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.26, ALogP 3.04, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1noc(C)c1COC(=O)CCN1c2ccccc2Sc2ccccc21
InChIKey: BHUNAONCKHLKJX-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 380.47, ALogP 5.03, HBA 6, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C(=O)c3ccccc3)cc2)o1
InChIKey: WRFABYFYXZEJLR-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 336.34, ALogP 3.88, HBA 5, HBD 0, PSA 65.74, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C)C(=O)c1ccccc1[S+]2[O-]
InChIKey: YJUKXMOXXQATBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.5, ALogP 4.5, HBA 4, HBD 0, PSA 69.67, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(O)c2)c1
InChIKey: RFXPFBZOISMUJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 3.17, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)o1
InChIKey: BBRFGXSLGJVBCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.22, ALogP 3.74, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)cccc2Cl)c1C
InChIKey: HREXTGNGPHDOHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.75, ALogP 3.98, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccc(Cl)cc1
InChIKey: OUOUNLHYWPJHRR-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 316.79, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOc1cccc(OCCCCN2CCCCC2)c1
InChIKey: NORFVNWVMVAAPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.41, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2ccco2)ccc1-n1cnnn1
InChIKey: YYIJYIFHVLDCMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.5, ALogP 2.96, HBA 8, HBD 0, PSA 103.35, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1
InChIKey: QYADGFZZLAELGI-VOTSOKGWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.7, ALogP 3.29, HBA 3, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: RXXAIWPYSNDLAL-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 333.37, ALogP 1.3, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: VZZLOVTYTZQVSL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: AHKBVKBORGCUET-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.33, HBA 7, HBD 3, PSA 121.28, QED 0.38
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: NXHAXIRXWHSYTI-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 301.39, ALogP 3.05, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1
InChIKey: AJBIHCPKMNRYIF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.55, ALogP 4.54, HBA 6, HBD 1, PSA 94.15, QED 0.54
Compound (SMILES): CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1
InChIKey: ZKPMZIARYJWEMD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.3, ALogP 3.98, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: LMBGBDODUXOJQH-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 403.87, ALogP 4.29, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2C)cc(OC)c1OC
InChIKey: FGVKOLBONMYSQT-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 481.53, ALogP 3.54, HBA 10, HBD 2, PSA 120.62, QED 0.29
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: OLDYQOUBVJSTTO-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.43, ALogP 2.48, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIKey: CCUXUWMJOOIWPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 1.72, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc2c1=O
InChIKey: NHLMRAUJPLKCSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.55, ALogP 2.43, HBA 7, HBD 2, PSA 124.15, QED 0.42
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1Cc1ccco1
InChIKey: XFCUMZNELPNLED-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 406.23, ALogP 4.14, HBA 6, HBD 0, PSA 74.58, QED 0.45
Compound (SMILES): CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1
InChIKey: WAEGDYMFQVNMIF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 296.4, ALogP 3.74, HBA 5, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(F)cc2)cc1
InChIKey: SBPOQIAUJJWJBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.28, ALogP 3.43, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: AUVHRRCNRBLOHM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.85, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: LNFRHKPJZHCZOS-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.33, ALogP 0.95, HBA 6, HBD 1, PSA 90.41, QED 0.46
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: NOCKQMOIGSIBGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 2.54, HBA 5, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: FFNDQAITXYXHQB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.38, ALogP 4.07, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1
InChIKey: HNJGSVLTNYDANM-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 1, PSA 66.15, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: BLNVTRUCCCLLNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.93, ALogP 4.42, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): Sc1nnc(NCCCN2CCOCC2)s1
InChIKey: MYSLHXSJJRCBGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.39, ALogP 0.96, HBA 7, HBD 2, PSA 50.28, QED 0.61
Compound (SMILES): O=C(c1cccs1)N(Cc1ccco1)Cc1cc2ccccc2nc1O
InChIKey: YZDSQJCYHZGLBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.43, ALogP 4.44, HBA 5, HBD 1, PSA 66.57, QED 0.57
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccccn2)cc1)S(=O)(=O)c1ccccc1
InChIKey: RHOMYXZJIRJIPD-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 367.43, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1
InChIKey: STAKNTBCLFFFTI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.76, ALogP 3.55, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): CC(O)C(=O)O.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IIZVTUWSIKTFKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1
InChIKey: SSRAGOVWFBNZDO-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 309.34, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: NRHGSUHXTHJPKT-LFYBBSHMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.43, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2
InChIKey: OVTRWWAFZIYZGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.54, ALogP 3.35, HBA 9, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: OWXPVOOCDZDFSN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 397.86, ALogP 3.41, HBA 3, HBD 2, PSA 76.64, QED 0.71
Compound (SMILES): O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: IZEIESVXVPLADJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.34, ALogP 2.47, HBA 6, HBD 1, PSA 97.22, QED 0.82
Compound (SMILES): CSc1nc(NCc2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIKey: HVPTYPCHZLMTBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.52, ALogP 4.01, HBA 6, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1
InChIKey: QSMANPQWMAPYKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.04, HBA 5, HBD 1, PSA 67.64, QED 0.68
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1
InChIKey: VXWAFFKYYPGUPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.48, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JHOKDKRJLBZKMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.49, ALogP 2.97, HBA 6, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): Nc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2N)c(F)c1F
InChIKey: CTYJQBYSUKSJHE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.3, ALogP 4.99, HBA 4, HBD 2, PSA 70.5, QED 0.39
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: CRPJJPYSSBAAHW-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 354.36, ALogP 3.85, HBA 6, HBD 3, PSA 104.67, QED 0.58
Compound (SMILES): CCn1cc(C(=O)Nc2nncs2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: BYWZJBFPWYSTGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.52, ALogP 2.82, HBA 9, HBD 1, PSA 113.57, QED 0.45
Compound (SMILES): O=C(Nc1scc(-c2ccc(F)cc2)c1C(=O)O)c1ccco1
InChIKey: YBUUIBNBZXTVJK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.32, ALogP 4.1, HBA 4, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CCSNJERMAQFWPG-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.44, ALogP 3.28, HBA 5, HBD 2, PSA 106.27, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2nc(O)c3cc(Br)cc(Br)c3n2)cc1
InChIKey: RMMFYKANSQEURB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.19, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIKey: QMRQTGHCJRDBGC-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 579.63, ALogP 3.61, HBA 8, HBD 2, PSA 140.34, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1
InChIKey: MMWLSLOVMJAJPD-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 260.36, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CCCCC3)c(=O)c21
InChIKey: VMNVIXIYVIMKFR-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 486.57, ALogP 4.19, HBA 6, HBD 0, PSA 80.69, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: RVKMBOMZBXZPDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.52, ALogP 3.03, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(CC3CCCO3)C(=S)N2C)c(OC)c1
InChIKey: KDKDUATVJYPCIV-DHDCSXOGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.45, ALogP 2.28, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIKey: JBFGNJPQRHYAFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 2.53, HBA 6, HBD 1, PSA 113.61, QED 0.5
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc[nH]n2)c1
InChIKey: WZONGYYMJJLQNM-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 403.49, ALogP 2.36, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)NNC(=O)c3cccnc3)cc2C1=O
InChIKey: LCRQSLMFMKXKON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.32, ALogP 0.77, HBA 5, HBD 2, PSA 108.47, QED 0.63
Compound (SMILES): CN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: FRQMCEQCCXIZFU-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 515.53, ALogP 1.26, HBA 8, HBD 3, PSA 156.59, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: WTHIMPRNVATMHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.35, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: AOWWPPRQDWLDJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.91, ALogP 3.38, HBA 5, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIKey: AYSCDUFCEXUMGS-UHFFFAOYSA-M
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 293.35, ALogP 2.2, HBA 2, HBD 0, PSA 40.39, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MOJDOVILLUVRPK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.81, ALogP 4.39, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccccc1
InChIKey: YXRZPWSCYIXPDK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.35, ALogP 4.11, HBA 5, HBD 0, PSA 61.31, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)c1
InChIKey: GWQDHUFCLJATGB-XDJHFCHBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.43, ALogP 3.76, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: YOKQKZGQJXQEEX-VQHVLOKHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIKey: MHQIQHITMOMKKW-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 386.53, ALogP 5.6, HBA 8, HBD 1, PSA 63.84, QED 0.44
Compound (SMILES): CCC(NC(C)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VGVRPXDWSAJPOU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.37, ALogP 2.05, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1cccc(CNCc2cccc(Br)c2)c1OC.O=C(O)C(=O)O
InChIKey: DQNGPXYPKSIQMR-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 336.23, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc2c(C(=O)CCl)c[nH]c2c1
InChIKey: KCKIWBIWXRTIEM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.66, ALogP 2.6, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CCC1CCCCN1c1nc2c(C=O)c(C)nn2c2ccccc12
InChIKey: OTGZSSWDGWKZSQ-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 322.41, ALogP 3.77, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): COc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: ZTNIYCDRVPTXFP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.37, ALogP 1.36, HBA 7, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: XKYBPHWVOXMRHI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 446.87, ALogP 4.22, HBA 7, HBD 2, PSA 122.64, QED 0.45
Compound (SMILES): CCn1nnc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: SCHXFDFTQJLIAJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.83, ALogP 2.73, HBA 7, HBD 2, PSA 97.87, QED 0.68
Compound (SMILES): CNc1nc(NN)nc(Nc2ccccc2)n1
InChIKey: MSZFYWINVAAFKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.26, ALogP 0.94, HBA 7, HBD 4, PSA 100.78, QED 0.46