lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIKey: LRBROXMJIZREQI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.04, ALogP 6.03, HBA 4, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): Cc1ccn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: FLPDMOLLLVOGMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.89, ALogP 4.25, HBA 6, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): O=c1c2ccccc2oc2cc(NCCCN3CCOCC3)ccc12
InChIKey: MGTKHOVOOIYEMQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.41, ALogP 3.08, HBA 5, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)cc(OC)c1OC
InChIKey: MXBLIARBKKNPKQ-MDZDMXLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.45, ALogP 4.4, HBA 7, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: XXOZLMCZESEXFN-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 445.97, ALogP 3.58, HBA 3, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: BIIAUGOZAPCHMC-AQTMLSCTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 6.58, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3cc(-c4ccc(OC)cc4)c(=O)oc23)CC1
InChIKey: JIJNZIHKDDITLD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.47, ALogP 3.31, HBA 6, HBD 1, PSA 66.15, QED 0.67
Compound (SMILES): CCOc1ccc(C2=Nc3cc(C)ccc3NC(c3ccncc3)=N2)cc1OCC
InChIKey: QMTVLFAXCAXVIQ-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 400.48, ALogP 5.14, HBA 6, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1cccc(C(F)(F)F)c1
InChIKey: ZCIZWNVQUVBHGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.8, ALogP 5.15, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIKey: UTWICTWHRQXTGN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 422.89, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCn2cccc2C1c1ccccc1F
InChIKey: OZKYDGVDHNPKGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.41, ALogP 2.82, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)C(C)OC(=O)CC1CCCCC1
InChIKey: MWHQTSCWXCYROO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.4, ALogP 3.54, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(C)cc2)c(=O)n3Cc2ccccc2C)C1
InChIKey: YYVJMXIZDXGQHF-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 459.57, ALogP 3.78, HBA 6, HBD 0, PSA 64.31, QED 0.47
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: ZAIZUYZGIYFWIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 2, PSA 90.7, QED 0.7
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: GUGBJTLXECIRGE-MRXNPFEDSA-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 429.43, ALogP 2.15, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): O=C(NCCc1ccco1)c1ccc(OCc2cn3ccccc3n2)cc1
InChIKey: NYXQWXNCICQCBO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 3.48, HBA 5, HBD 1, PSA 68.77, QED 0.55
Compound (SMILES): Nc1nc(O)c(/N=N\c2ccccc2)c(C(=O)O)n1
InChIKey: DJBAMDNSHMNVMG-NXVVXOECSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.23, ALogP 1.88, HBA 7, HBD 3, PSA 134.05, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCCC4)c3oc2=O)cc1
InChIKey: LVYSYSPHTNXRQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.4, ALogP 3.77, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)c(OC)c1
InChIKey: NXFSIJWNXNTJFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.56, ALogP 3.58, HBA 6, HBD 1, PSA 96.65, QED 0.47
Compound (SMILES): CNC(=O)[C@H](C)/C=C(\c1cccnc1)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: SPFAYFUXHPGSJJ-BVECWXAISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.56, ALogP 4.3, HBA 6, HBD 2, PSA 106.62, QED 0.44
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: IOMWHVGJYRMFGE-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.48, ALogP 3.81, HBA 4, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: AVQCFTFPIZDBHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.82, ALogP 5.04, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc2nc(O)sc2c1)N1CCCCC1
InChIKey: VUVMGQICLZDFGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.39, ALogP 2.18, HBA 5, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)Nc3cccc(C)c3C)c3ccccc3S2)cc1OC
InChIKey: BQMBATMACARKCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.6, ALogP 5.53, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COC(=O)NC(c1ccc(F)cc1)C(C(C)=O)C(=O)OC
InChIKey: LPNBHLMYQMSILU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.28, ALogP 1.6, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)c(OC)c1
InChIKey: HYJSNMLNHDXDRL-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 488.59, ALogP 4.33, HBA 7, HBD 1, PSA 86.98, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)cc1
InChIKey: RMOOYXIBLUEOIL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.46, ALogP 6.3, HBA 4, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1OC
InChIKey: LIWONZSOKNSDJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 3.32, HBA 6, HBD 2, PSA 93.82, QED 0.74
Compound (SMILES): CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIKey: RTPFPTYLCWMIIC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.53, ALogP -0.49, HBA 8, HBD 0, PSA 127.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN(c2cnccn2)C1
InChIKey: VKASTZFOJNFHBV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.34, ALogP 3.35, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: SHWUIOOOUJKGPN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 3.21, HBA 5, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)c(C)c1
InChIKey: VOMOFLZKIZZHKA-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 389.5, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)COc3ccc(F)cc3)ccc2o1
InChIKey: VUVCCUZYQGAMIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1
InChIKey: LTCKIMGPTOEXLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.53, ALogP 3.96, HBA 8, HBD 1, PSA 86.23, QED 0.58
Compound (SMILES): CC1Cn2c(C(=O)NCc3ccccc3Cl)cc3cccc(c32)S1
InChIKey: DDVPIWHCARTBDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.88, ALogP 4.72, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCOCCCN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(OC(C)C)c(OC)c1
InChIKey: KZFNHTBYLPEYMX-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.62, ALogP 4.34, HBA 5, HBD 0, PSA 68.31, QED 0.38
Compound (SMILES): Cc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1
InChIKey: BDHQNXQAAMPVDL-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 403.46, ALogP 4.2, HBA 4, HBD 0, PSA 81.48, QED 0.66
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)c3ccc(OC)cc3)ccc21
InChIKey: UTPNSCWMELPOSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.41, ALogP 2.92, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)ccc21
InChIKey: SSWRHUAJLLDMMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.91, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(C)c1=O
InChIKey: UNKNRYBUAQTJIA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.3, ALogP -0.56, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4ccc(F)cc4)o3)cc2[nH]1
InChIKey: CQIJQCFAKZGWRJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.33, ALogP 3.87, HBA 3, HBD 3, PSA 73.82, QED 0.53
Compound (SMILES): C=C/C1=C/Cc2ccccc2C(C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C1
InChIKey: LQJWLPILMCPRCM-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.38, ALogP 2.44, HBA 6, HBD 0, PSA 95.74, QED 0.35
Compound (SMILES): COc1c2c(cc3c1C(c1c(O)c4ccccc4oc1=O)N(C)CC3)OCO2
InChIKey: VJLLAJFALOGHNM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.38, ALogP 2.81, HBA 7, HBD 1, PSA 81.37, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3cccnc3)sc3c2CCC(C)C3)cc1
InChIKey: CVCOGEQBJJKUQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.57, ALogP 5.53, HBA 5, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): c1cncc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: RMHREVURKZOGIR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2nc(CN3CCc4ccccc43)c(C)o2)cc1
InChIKey: XTXXHBNIZDTYTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 5.15, HBA 5, HBD 1, PSA 67.6, QED 0.42
Compound (SMILES): Cc1c(CCC(=O)NC2CC2)c(=O)oc2c(C)c(O)ccc12
InChIKey: JRYNNKSSMKSHIQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 301.34, ALogP 2.33, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): CC(CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1
InChIKey: JJEUHHOBVBKNGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 486.62, ALogP 4.58, HBA 5, HBD 2, PSA 101.19, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Br)cc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIKey: GHLONDJQEDCYSJ-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 438.33, ALogP 3.71, HBA 5, HBD 0, PSA 48.93, QED 0.49
Compound (SMILES): Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c1-c1ccccc1SC2
InChIKey: GNWJATXPJBXFNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 3.79, HBA 5, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2F)n1-c1ccc(O)cc1
InChIKey: FABKVBXAAMCULR-ZROIWOOFSA-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 358.37, ALogP 4.4, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-MLTZYSBQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
InChIKey: QIIPLDGFOSWORQ-VZORCSEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.63, ALogP 4.09, HBA 4, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2/C=C/c2ccc(N)cc2)c1
InChIKey: XIJFDDAJHIFRMM-KPKJPENVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 7.56, HBA 4, HBD 1, PSA 57.62, QED 0.29
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1cccc(C)c1)N2
InChIKey: QOJJOLPHFSXMOY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.54, ALogP 2.87, HBA 5, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: ULEKEHNGDDXHTH-SANMLTNESA-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 492.64, ALogP 4.05, HBA 4, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4ccc(C)cc4C)CC3)c12
InChIKey: DWIYMZXNGJYPOA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 408.5, ALogP 3.96, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1
InChIKey: QYQDKDWGWDOFFU-DOMZBBRYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): Cc1ccc(Cn2c(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc3cccnc32)cc1
InChIKey: XVSWOZVEFAQKSE-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 435.87, ALogP 4.28, HBA 6, HBD 1, PSA 102.95, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Br)c1cc(CN2CCCC2)on1
InChIKey: PMSSZKSLLXWIMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.22, ALogP 3.29, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: FSSSWERTNZAKOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.51, ALogP 3.88, HBA 6, HBD 0, PSA 89.98, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: DUDURQBMMBEOKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.51, ALogP 3.22, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccccc3)Nc3nnnn32)cc1
InChIKey: SOWOKGYQZLNNFI-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 318.38, ALogP 2.8, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): N#C/C(=C/c1ccc(O)cc1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: ABOWILHEYHYDIN-STZFKDTASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.47, ALogP 6.25, HBA 4, HBD 1, PSA 56.91, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O
InChIKey: LJQOEVDXEQZHEK-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 4.18, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: CPLHUQTYSFNXGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.46, ALogP 4.59, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc2c(CNC3CCCC3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: SZQHXWOYPQOJRZ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.46, ALogP 4.87, HBA 3, HBD 2, PSA 54.26, QED 0.64
Compound (SMILES): CCCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1
InChIKey: CRKQQBQKTXEETM-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 442.63, ALogP 4.87, HBA 5, HBD 1, PSA 66.29, QED 0.71
Compound (SMILES): COc1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: ILRGFUUSQBWGRX-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 3.18, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCCN(c1ccccc1CC)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: ZXSVIVDBLRCPSD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.58, ALogP 4.54, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: GSHOBVAWVXXCJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 546.65, ALogP 4.69, HBA 9, HBD 1, PSA 104.69, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)cc(OC)c1OC
InChIKey: VGIZYGQUZZAUFF-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.46, ALogP 2.35, HBA 6, HBD 1, PSA 106.53, QED 0.73
Compound (SMILES): O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: ZVPARRYZHJVXTN-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 376.43, ALogP 1.31, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1Cl
InChIKey: OCRRSANXPDTTFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.81, ALogP 4.06, HBA 5, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1
InChIKey: AANKDJLVHZQCFG-CSJJXXCMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.65, ALogP 4.63, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CS2
InChIKey: SRADWFULVWPJAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.5, ALogP 2.91, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(-c5ccc(Cl)cc5)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: YGCFNYMIISTRNX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.93, ALogP 6.54, HBA 7, HBD 0, PSA 74.68, QED 0.28