lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)nc21
InChIKey: QSBIKLZVTIOBEG-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 466.52, ALogP 1.35, HBA 8, HBD 2, PSA 120.66, QED 0.55
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: XGDPHWBEIZQJTK-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 315.72, ALogP 3.26, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(Cl)c1
InChIKey: GIVRDIOPASBATA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.88, ALogP 3.05, HBA 7, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C
InChIKey: JUCKZEYXIMXWHA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.43, ALogP 3.15, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1
InChIKey: XBUMDCCYAJWAQW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 338.47, ALogP 2.33, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XWFQZLPTCYEIKF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.46, ALogP 3.05, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): COCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WRQFPWCUVPTXHA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 365.42, ALogP 1.21, HBA 9, HBD 1, PSA 100.39, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(O)cc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: ZAMNYYONJJGJGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.46, ALogP 3.5, HBA 9, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)N(C(C)C)C1=O
InChIKey: CRWFMXCGJIZPHN-WJDWOHSUSA-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 346.45, ALogP 3.28, HBA 5, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: CPUCVKLBTAQCDC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP 2.38, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CCCOC(=O)CSc1nc(N)c(C#N)c(CC)c1C#N
InChIKey: JIACCBPHLFVRNF-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 304.38, ALogP 2.01, HBA 7, HBD 1, PSA 112.79, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C
InChIKey: OPAPAHQXAHOHQV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.45, ALogP 4.76, HBA 3, HBD 1, PSA 52.89, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: DMBRCOKDJYAOTI-MLPAPPSSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.44, ALogP 4.91, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CC(C(=O)NCCCN1CCOCC1)n1cccc1C(=O)c1ccccc1
InChIKey: YZOVCXXKYVNIML-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.47, ALogP 2.12, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIKey: FNFLUNMASJLZRG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.48, ALogP 1.72, HBA 5, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): COc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1
InChIKey: PGLKONWNIHMMJT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.37, ALogP 1.93, HBA 7, HBD 1, PSA 81.42, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(C)(=O)=O)cc1
InChIKey: AMYWVQOYXWAUDU-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 382.49, ALogP 1.05, HBA 6, HBD 1, PSA 91.31, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2cc3c(cc2C1c1ccc(Cl)cc1)OCO3
InChIKey: WZAKWURQSDFUQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.74, ALogP 3.29, HBA 5, HBD 1, PSA 77.5, QED 0.87
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccc(Cl)c(Cl)c1
InChIKey: UCWSBJLVAKDFOO-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 486.31, ALogP 4.24, HBA 5, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1cccc(Br)c1
InChIKey: ZMZXQLHYLYSPCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.19, ALogP 3.6, HBA 5, HBD 0, PSA 85.04, QED 0.59
Compound (SMILES): CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(NC(C)=O)cc1
InChIKey: IYFBKLXLOMOJPM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.6, ALogP 4.92, HBA 8, HBD 2, PSA 101.8, QED 0.35
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)o1
InChIKey: KFLVTDTXSKTSMA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.62, ALogP 4.56, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCOCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC(C)(C)CC)c1cccc(OC)c1OC
InChIKey: AKAKTWLSCPTGIJ-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 546.67, ALogP 4.02, HBA 8, HBD 2, PSA 132.23, QED 0.3
Compound (SMILES): Cc1cccc2sc(NC(=O)CSc3nc4ccccc4o3)nc12
InChIKey: JZWIOWWNXFXENU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.44, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): COc1ccc(-[n+]2c([O-])c(Cc3ccccc3)c(=O)n3nc(-c4ccccc4)c(O)cc32)cc1
InChIKey: HCEDIHNRAXSTDF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.48, ALogP 3.02, HBA 6, HBD 1, PSA 90.77, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccco3)cnn2-c2ccccc2)cc1
InChIKey: JKGMUPVIASBWCT-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 400.44, ALogP 3.96, HBA 5, HBD 2, PSA 89.16, QED 0.51
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc(C(F)(F)F)c2)cn1
InChIKey: WPICTYOBBKBTIB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.45, ALogP 4.32, HBA 5, HBD 3, PSA 108.36, QED 0.51
Compound (SMILES): CCCCN=C(S)Nc1ccc(Cl)cc1
InChIKey: GEALCLYFTLJGTC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.78, ALogP 3.84, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: JDSQNKIIEJSQNR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.24, ALogP 0.95, HBA 4, HBD 3, PSA 112.93, QED 0.68
Compound (SMILES): CCCC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: PUZPTTCMWJNMCL-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 367.5, ALogP 3, HBA 6, HBD 1, PSA 89.02, QED 0.77
Compound (SMILES): CCn1cc(/C=C2/CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)c(C)n1
InChIKey: IKSAIBRTZFZGMG-ATVHPVEESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.59, ALogP 5.1, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): Cn1c(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc2sccc21
InChIKey: UKJZJKILPNLCLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.62, ALogP 3.17, HBA 7, HBD 0, PSA 67.25, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2nccnc2c1
InChIKey: MFHDXYOVGYHQMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.27, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(O)nc2c1
InChIKey: COHWIFHOBRZJNA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.55, ALogP 3.52, HBA 7, HBD 1, PSA 106.03, QED 0.5
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)ns1
InChIKey: IMYZICUPWQQQJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.43, ALogP 1.98, HBA 7, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: FNDYHIXNRINISP-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 221.26, ALogP 1.81, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3ccc(Cl)cc3)c2C2CCNCC2)cc1C.Cl
InChIKey: PQHZXTJHLQKISL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.93, ALogP 4.86, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIKey: MYEKQJSGTSNJHK-VAWYXSNFSA-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 373.5, ALogP 4.05, HBA 4, HBD 0, PSA 28.48, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(C)CS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIKey: RCYPHBDDHUHVFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.62, ALogP 2.5, HBA 7, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CSc2ncccn2)no1
InChIKey: OHLPTKJICQQOOF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.28, ALogP 1.5, HBA 6, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S
InChIKey: YMPHQZFPOXDNGL-YRNVUSSQSA-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 292.39, ALogP 2.25, HBA 4, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCSc1nnc(NC(=O)C2CCCCC2C(=O)O)s1
InChIKey: BNSAWHKPOCOZKJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.42, ALogP 2.48, HBA 6, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)NC1CCN(Cc2ccccc2)CC1
InChIKey: HNUKTONMTDKSNL-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 361.6, ALogP 4.74, HBA 2, HBD 2, PSA 27.63, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(N=C(S)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ONOCFCFRQJNCBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.31, ALogP 5.51, HBA 3, HBD 2, PSA 42.85, QED 0.31
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: IBBHITCVEMIODK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.4, ALogP 1.8, HBA 8, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)Oc1ccccc1
InChIKey: TXXCHGQGOCCOAT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.38, ALogP 2.06, HBA 5, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCCCC1Nc1ccccc1)c1ccccc1
InChIKey: SLGBYCYQQULCMK-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 330.45, ALogP 3.39, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)ccc1O
InChIKey: ZISPWOKNJXQCGQ-LCYFTJDESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.44, ALogP 1.85, HBA 7, HBD 1, PSA 62.24, QED 0.66
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: SZKYLZYJOMMTNR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.55, ALogP 0.91, HBA 10, HBD 1, PSA 112.03, QED 0.49
Compound (SMILES): CCOC(=O)CN1N=C(/C=C/c2ccc(OC)cc2)CCC1=O
InChIKey: DTNQNOCELQQYTK-QPJJXVBHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 2.25, HBA 5, HBD 0, PSA 68.2, QED 0.75
Compound (SMILES): CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVZHSHZNBCSXSY-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 355.83, ALogP 3.15, HBA 7, HBD 0, PSA 77.99, QED 0.67
Compound (SMILES): O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\C=C\Nc1ccccc1
InChIKey: QESRZYXCIWLKKN-QDIIEIGVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.39, ALogP 2.95, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): COCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N
InChIKey: IHYMWNKIPGOZDC-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 312.38, ALogP 2.06, HBA 7, HBD 1, PSA 83.78, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIKey: MRQSDPAXRNTOGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.37, ALogP 1.13, HBA 5, HBD 0, PSA 66.4, QED 0.85
Compound (SMILES): Cn1cccc1CC(=O)NN=C(S)Nc1ccc(F)cc1
InChIKey: LUIZTXUDBWZDNA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.37, ALogP 2.14, HBA 3, HBD 3, PSA 58.42, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIKey: FQBZLPDNTSBTND-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.43, ALogP 2.19, HBA 9, HBD 1, PSA 129.25, QED 0.45
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIKey: LZAQJEYLHXVPGR-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 453.54, ALogP 4.5, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2ccc(C(C)C)cc2)ccc1O
InChIKey: HMVQIHRJIBCNDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 4.98, HBA 6, HBD 2, PSA 71.68, QED 0.52
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(OCC(=O)O)ccc2c1=O
InChIKey: ZNCWISCJGXVIIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.33, ALogP 3.45, HBA 6, HBD 1, PSA 95.2, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)COc2ccc(-c3ccccc3)cc2)C1
InChIKey: BZYMJLMCUAIOMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.41, ALogP 3.99, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COCc1cc(C)c(C#N)c(S)n1
InChIKey: RRFISKOHQJEGCS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.26, ALogP 1.7, HBA 4, HBD 1, PSA 45.91, QED 0.73
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)NN)o2)cc1
InChIKey: XSPAAFHBHAEWIX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 1.34, HBA 7, HBD 2, PSA 103.27, QED 0.33
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: NPWDYMIFMREHLR-AQTBWJFISA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 471.56, ALogP 2.84, HBA 7, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIKey: IRPPKFFZNZFWPP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.71, ALogP 1.33, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1
InChIKey: DCQLMQXOWJNVTO-SAPNQHFASA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.44, ALogP 0.64, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): N#Cc1c(O)c2nc(NCCCO)ncc2n2c(=O)c3ccccc3nc12
InChIKey: HQUNYAITJDMFAT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.35, ALogP 1.16, HBA 9, HBD 3, PSA 136.43, QED 0.28
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1C1CCCCC1
InChIKey: WEFHCASLTVVQBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.43, ALogP 3.05, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1
InChIKey: WQVBNJTZWGRYDJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.38, ALogP 1.86, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cc1cc(O)nc(NN=C2CCC(C(C)(C)C)CC2)n1
InChIKey: KOZKVEPZEHRGNL-PDGQHHTCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.38, ALogP 3.49, HBA 5, HBD 2, PSA 70.4, QED 0.81
Compound (SMILES): NC(=NOCc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: YGZOUXFBHOOSQN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 1.83, HBA 5, HBD 1, PSA 103.64, QED 0.39
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)n1
InChIKey: URQLTMDNUYNNRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.93, ALogP 5.13, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CCOc1cc(CNn2cnnc2)ccc1OCC(=O)NC1CCCCC1
InChIKey: GOWIVYDFCGLRAX-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 373.46, ALogP 2.25, HBA 7, HBD 2, PSA 90.3, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1cc(NC(=O)c2cnc(SC)n2-c2ccccc2)ccc1C
InChIKey: GECXIBPWCVSXMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.53, ALogP 3.06, HBA 6, HBD 2, PSA 93.09, QED 0.6
Compound (SMILES): O=C(NCC(=O)N(Cc1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1
InChIKey: RTNRVDIJOXSRAJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.5, ALogP 3.57, HBA 5, HBD 2, PSA 104.79, QED 0.5
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1ccccc1Br
InChIKey: GVTOEZZDHBYAFH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.15, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1cc(O)cc(O)c1-c1onc(C(F)(F)F)c1-c1cscn1
InChIKey: CXGROUGUBSOUJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c(O)c2c1
InChIKey: CPKFGPZBHGXNHR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 441.51, ALogP 2.7, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(N)c(-c3nc4ccccc4[nH]3)sc2n1
InChIKey: LQRQQOBBDZBTMV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 4.04, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2F)nc1-c1ccccc1
InChIKey: ZSKRDKSNLCZEKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 4.4, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): Clc1cccc(CNCC2CCCO2)c1Cl
InChIKey: OWBZUMFNTRZPAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.16, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1
InChIKey: IFTIHDXVSZFYBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.6, ALogP 3.31, HBA 6, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): Br.NS(=O)(=O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: KANWDDGUDXSALO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.42, ALogP 3.11, HBA 7, HBD 2, PSA 128.22, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)NCc3cccs3)c(C)o2)c1
InChIKey: HNXZRIXMVZXYQR-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 372.52, ALogP 4.57, HBA 5, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: BTXTVUJWNPMQBT-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 436.49, ALogP 2.24, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2C)c1=O
InChIKey: DZLTXEYMTVULFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.93, ALogP 5.3, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): CC(C)c1ccc(Nc2nnns2)cc1
InChIKey: HRLFLEWEVCJNSR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.3, ALogP 2.8, HBA 5, HBD 1, PSA 50.7, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12
InChIKey: OOXMFILFFBUNHD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.92, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(-c2ccccc2)oc1C
InChIKey: IXWKRKRKSRYJHH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 322.36, ALogP 4.3, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2nc1O
InChIKey: NASXXXSLYNPCMT-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 460.54, ALogP 3.25, HBA 9, HBD 1, PSA 106.26, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIKey: OMVNWDXGRYFYAF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.18, ALogP 2.83, HBA 4, HBD 1, PSA 56.15, QED 0.94