lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: NRTVHJIUBRVCOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.52, ALogP 5.9, HBA 4, HBD 1, PSA 64.11, QED 0.35
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: FJUVTXZHVIHSFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.46, ALogP 3.39, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccccc3F)n3[nH]c(=O)cc3n2)cc1
InChIKey: WJGLULDYXWVBGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 4.25, HBA 6, HBD 2, PSA 92.15, QED 0.44
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(O)c2)N1c1nncs1
InChIKey: OZCKWCDSKOYZKF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.38, ALogP 3.1, HBA 7, HBD 1, PSA 96.53, QED 0.58
Compound (SMILES): Cc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C
InChIKey: WRTJBUBBZQSOIZ-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 489.06, ALogP 5.06, HBA 4, HBD 1, PSA 66.48, QED 0.34
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cccc(C)c2)c2ccccn12
InChIKey: RZYHEVUGOLSTTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.7, HBA 3, HBD 1, PSA 50.58, QED 0.75
Compound (SMILES): Cc1ccc2c(CNCCc3ccco3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: DHNZBZMGJYFQGG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.46, ALogP 4.76, HBA 4, HBD 2, PSA 67.4, QED 0.41
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCCCCC1
InChIKey: KNODUUNQICMABS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.55, ALogP 4.36, HBA 5, HBD 1, PSA 70.99, QED 0.38
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIKey: GBWMIPPOQXXMDW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 437.57, ALogP 4.11, HBA 5, HBD 1, PSA 63.57, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2cccs2)nc2cc(=O)[nH]n12)Nc1cccc(C(F)(F)F)c1
InChIKey: STSOZUBIVHFPQS-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 451.46, ALogP 3.9, HBA 7, HBD 2, PSA 92.15, QED 0.45
Compound (SMILES): c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
InChIKey: XAJKXTPKZFCYPN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 241.3, ALogP 2.33, HBA 3, HBD 3, PSA 69.39, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c(C(=O)NCC3CCCO3)cc3c4ccccc4nc2-3)cc1
InChIKey: CLWNGCIQDFFMPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 4.25, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccccc1
InChIKey: MNWPALYLANMJBL-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 361.47, ALogP 1.78, HBA 4, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): CCCC(CCC)C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: MYYHDBSLGBIFHG-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 336.44, ALogP 4.55, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): Cc1ccc(Cl)c(OCC(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c1
InChIKey: IYHQGAWSPWCQRL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.96, ALogP 3.92, HBA 5, HBD 2, PSA 96.86, QED 0.7
Compound (SMILES): CCC1CCc2sc(C(=O)NNC(=O)c3ccncc3)cc2C1
InChIKey: FKFJVQXAKGVXET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.43, ALogP 2.73, HBA 4, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SC)nn32)cc1OC
InChIKey: BUBXONFTJNYGBS-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 465.58, ALogP 4.56, HBA 8, HBD 2, PSA 90.3, QED 0.52
Compound (SMILES): Cc1cccc(Cn2c(SCc3ccc(C(=O)NCc4ccccc4F)cc3)nc3ccncc32)c1
InChIKey: HYKAZNICULKDPO-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 496.61, ALogP 6.15, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SSEVCSKBBSCXJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.57, ALogP 2.56, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): c1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1
InChIKey: VDUWUDNNQOTQJY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.43, ALogP 5.95, HBA 5, HBD 1, PSA 60.28, QED 0.42
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC(c3ccncc3)CC2)c1
InChIKey: ZBBDZXWFKWVHPX-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 309.41, ALogP 3.17, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: QNRSMZYWJNJTBG-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 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)ccc3C)cc12
InChIKey: PSIOUUZVURZRPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.53, ALogP 4.58, HBA 7, HBD 0, PSA 106.78, QED 0.39
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: ROADQKSVYADXFA-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 352.44, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)NCc1ccco1
InChIKey: QWJJMLXDXWXPMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.28, ALogP 3.17, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NC2=NC(c3ccccc3F)CC(=O)N2)c1
InChIKey: YGRAIPPZDDLBGU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.34, ALogP 2.18, HBA 4, HBD 2, PSA 79.79, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c1
InChIKey: XRZVYKRSEVEIBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.53, ALogP 3.81, HBA 7, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCC1CCCO1)n2CC
InChIKey: GTSXZSPUXZOVJU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.62, ALogP 2.47, HBA 7, HBD 1, PSA 93.53, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(SC(Cc3cc(Cl)ccc3Cl)C(=O)O)nc2c1
InChIKey: GPIXLZMBKNGRSR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.28, ALogP 4.97, HBA 3, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: AIUPYOCSLXREEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.44, ALogP 5.33, HBA 3, HBD 0, PSA 47.34, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1
InChIKey: UWPJLZPWTZHGRJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.56, ALogP 3.41, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: BSHSESLKPAUJAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.35, ALogP 3.73, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC1=C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCCCC2)OC1=O
InChIKey: KEZPHDWTPLEKMC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 422.45, ALogP 3.93, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC
InChIKey: QEVHRUUCFGRFIF-KWTXYEQSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): COc1ccc(C(CNC(=O)CSc2ccccc2F)N2CCOCC2)cc1
InChIKey: ILHXOXFKDOERGT-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 404.51, ALogP 3.12, HBA 5, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: LSAVYSHQZNZNIP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 5.08, HBA 5, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): CCCn1c(C)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: KPXMXMLOETTWAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.43, ALogP 1.95, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)C2CC2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: XLVQHNNLZGXPPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.56, ALogP 5.17, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CN1CCN(C(c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIKey: QOQJWBKETRHUSO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.93, ALogP 3.75, HBA 8, HBD 1, PSA 70.04, QED 0.53
Compound (SMILES): CCC1CN(S(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)c2cc(Cl)ccc2O1
InChIKey: GINGFBJRHKVCOH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.96, ALogP 5.29, HBA 5, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): C=C(C(=O)OCC)C(=O)c1ccccc1
InChIKey: LJYCJYJAOWYANE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.22, ALogP 1.99, HBA 3, HBD 0, PSA 43.37, QED 0.25
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: OMTWNXNNJILUQF-JCMHNJIXSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.46, ALogP 3.81, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: TUMCVGBVFAPJRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.96, ALogP 5.2, HBA 4, HBD 1, PSA 55.13, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1
InChIKey: WMQRINULWWHHLZ-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 358.46, ALogP 3.36, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: HZCVJLJUHVLYHS-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 413.42, ALogP 3.9, HBA 6, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: GAVAADHVNKSFMJ-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 468.58, ALogP 2.23, HBA 6, HBD 0, PSA 82.93, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)c1
InChIKey: LOMDEZWCJLALIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.53, ALogP 4.99, HBA 5, HBD 1, PSA 77.62, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCC3)n2)cc1OC
InChIKey: BIPNUGBRSNDGDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.48, ALogP 4.28, HBA 6, HBD 0, PSA 64.55, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCCn1ccnc1
InChIKey: JJHXUPNPEIZECB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.75, ALogP 2.37, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4ccsc4n3)cc2)cc1OC
InChIKey: AWUYZTYXIUHOJS-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 437.48, ALogP 3.6, HBA 8, HBD 1, PSA 91.16, QED 0.48
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12
InChIKey: YRUHUJKWHCZMLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.08, ALogP 5.25, HBA 5, HBD 1, PSA 68.78, QED 0.48
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1Cl
InChIKey: PXLLNLVLBZLNLA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.8, ALogP 2.94, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: RZGCHLZFOWWWRO-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 405.48, ALogP 3.68, HBA 6, HBD 2, PSA 96.87, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O
InChIKey: WQBXAEONDGJYDP-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.05, ALogP 5.34, HBA 6, HBD 1, PSA 83.36, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)cc1
InChIKey: KELQRFVAAVZPQQ-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 445.5, ALogP 4.82, HBA 7, HBD 1, PSA 90.27, QED 0.3
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(ccn3CC(=O)NCc3ccccc3F)c2)CC1
InChIKey: DKFYGIGWPZNESF-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 443.54, ALogP 3.52, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): CCn1c(SC(C)C(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O
InChIKey: NPNNWHMWQRXHFW-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 381.52, ALogP 2.43, HBA 7, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: YLWWEEZUTYGOEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.49, ALogP 1.97, HBA 4, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1
InChIKey: OFMHNIMWHCQESG-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 416.48, ALogP 3.84, HBA 4, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2
InChIKey: LYANOAMTCWPTNZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 390.46, ALogP 2, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: OQMNDOXUOFNBOD-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 450.56, ALogP 3.86, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3c2nc2n3CCCC2)CC1
InChIKey: PLVHQCKPXVXLOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.9, ALogP 3.45, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: PLVZQWQAOPEJRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.93, ALogP 3.3, HBA 7, HBD 1, PSA 91.56, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C1=COCCO1
InChIKey: FSSDMKRVPDXOSU-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 274.32, ALogP 2.11, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCCCOC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: ZZVQGTCYFFGGQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 2.86, HBA 7, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ORPRWHMHXGVLON-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.5, ALogP 5.47, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIKey: NFDIIJYBVFLLLH-DENIHFKCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 509.6, ALogP 3.4, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): O=C(NC1CCCC(C(F)(F)F)C1)c1ccc([N+](=O)[O-])o1
InChIKey: NUWMYORLVFUAAR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.24, ALogP 3.04, HBA 4, HBD 1, PSA 85.38, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIKey: GUBJIHRDVOYSQT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.51, ALogP 4.85, HBA 4, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3Cl)c2)on1
InChIKey: OOQUIXUZTXMYJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.9, ALogP 3.66, HBA 7, HBD 1, PSA 107.73, QED 0.52
Compound (SMILES): Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChIKey: HSTOKWSFWGCZMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.27, ALogP 1.68, HBA 4, HBD 4, PSA 104.08, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1
InChIKey: ZPMKEHVLWWGPII-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 337.47, ALogP 2.1, HBA 5, HBD 0, PSA 35.5, QED 0.86
Compound (SMILES): CCOc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: QHJHPRYVFBZMRG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 543.62, ALogP 5.26, HBA 7, HBD 0, PSA 87.44, QED 0.27
Compound (SMILES): CCOc1ccc(Sc2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)cc1
InChIKey: MZNPKEDFLDQXSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.56, ALogP 5.76, HBA 4, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: MXQLGVSBWQGWBA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 459.96, ALogP 3.53, HBA 4, HBD 2, PSA 99.34, QED 0.62
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2cnc3ccccc3c21)Nc1ccccc1
InChIKey: JYKCSXIKDFRKQR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ccc(Cl)cc1Cl
InChIKey: XJEATEYAFWTPGJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.29, ALogP 2.99, HBA 4, HBD 0, PSA 59.38, QED 0.81
Compound (SMILES): O=C(NN=C1CCCC1)c1ccc(Cl)cc1
InChIKey: GZKYOKRGPTXXIJ-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 236.7, ALogP 3, HBA 2, HBD 1, PSA 41.46, QED 0.79