lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCOCCn1c(=O)oc2ccccc21)Nc1ccc(F)cc1F
InChIKey: OFZMRVNSVNEILR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.35, ALogP 2.71, HBA 5, HBD 2, PSA 85.5, QED 0.62
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cc1C
InChIKey: PKVIXEPRALFLIS-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 386.43, ALogP 2.67, HBA 4, HBD 2, PSA 107.54, QED 0.72
Compound (SMILES): CC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIKey: HBXKIHJZJVXETN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.43, ALogP 2.81, HBA 3, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3sc(Cl)cc3n2C)c1
InChIKey: NRGZSABLPZICRL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.81, ALogP 4.35, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: ZRFAGGLFSOCOMY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.67, ALogP 5.66, HBA 6, HBD 1, PSA 91.05, QED 0.29
Compound (SMILES): CCN(CC)C(=O)Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21
InChIKey: RNPFHNMOVYXIOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.51, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccon2)CC1
InChIKey: SNPBFYDAOUEGQF-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 303.32, ALogP 1.52, HBA 5, HBD 2, PSA 104.12, QED 0.89
Compound (SMILES): COc1ccc(CCN2C(=O)CN(C3CCC(C)CC3)C(=O)C2c2ccc(OC(C)C)c(OC)c2)cc1OC
InChIKey: ZEFAZFZCLIAXPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.69, ALogP 5.03, HBA 6, HBD 0, PSA 77.54, QED 0.42
Compound (SMILES): CC(C)C[C@@H](CSc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIKey: DSQFAZYFJURATO-QHCPKHFHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.63, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Cc1ccc(OCCn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
InChIKey: VBBQXDYIWOBXBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.54, ALogP 4.39, HBA 6, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1
InChIKey: JMPIOVKELVNYSN-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 389.48, ALogP 4.76, HBA 5, HBD 1, PSA 56.15, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(CN3CCCC3)on2)c(C)c1
InChIKey: PAHZXGATIOUXFY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.47, ALogP 3.68, HBA 5, HBD 1, PSA 61.61, QED 0.82
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIKey: KLQZOUNBTHDXRD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 476.78, ALogP 3.11, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): CN1CCc2nc(CO)c(CO)cc2C1
InChIKey: WRONOWOPUONGII-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.26, ALogP 0.05, HBA 4, HBD 2, PSA 56.59, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: DBEPLOCGEIEOCV-HLECFUCJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: RAFDWHWJNZLGMR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.2, ALogP 3.72, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC[C@@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIKey: CJKQRGJYBDQUFF-TZTMDHJLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.54, ALogP 4.57, HBA 4, HBD 0, PSA 78, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2ccc(C)cc2)c1C
InChIKey: OOQZUTAJUJRJIF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.48, ALogP 4.27, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1c(-c2ccccc2)n(-c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIKey: LFEMDILFXGGXJP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.87, ALogP 3.3, HBA 7, HBD 0, PSA 66.23, QED 0.44
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIKey: JOZPEJTXXGVDOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.9, ALogP 1.67, HBA 5, HBD 1, PSA 100.62, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c1
InChIKey: UNXAAJVSMYGEDB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.47, ALogP 2.78, HBA 7, HBD 2, PSA 95.06, QED 0.61
Compound (SMILES): COc1ccc(C2=Nc3cc(Br)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: VBGQVULPHOJAEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.27, ALogP 4.8, HBA 5, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1C
InChIKey: YEBZHOJWNRZTLF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.61, ALogP 1.41, HBA 9, HBD 1, PSA 109.66, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2nc(C)c(Cc3ccccc3)c(O)n2n1
InChIKey: XIBNPLMKXHAZMI-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 389.42, ALogP 2.99, HBA 7, HBD 2, PSA 101.64, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(C)c(O)n2)c1
InChIKey: PCXVKXWTEQKQBM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 290.35, ALogP 1.92, HBA 6, HBD 2, PSA 88, QED 0.84
Compound (SMILES): CCn1c(CN2CCCCC2)nc2cc(NC(=O)COc3cc(C)ccc3C(C)C)ccc21
InChIKey: ANTXJKXXWZYQQK-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 448.61, ALogP 5.49, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-LUTQBAROSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): COc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey: JCTILXXPVIHINY-QGMBQPNBSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.61, ALogP 5.1, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: RSWZLBFMDBXIAQ-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 496.96, ALogP 4.04, HBA 7, HBD 2, PSA 115.27, QED 0.37
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: BQJRWFFONHJNOA-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 395.51, ALogP 5.45, HBA 5, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1cccc(Cl)c1
InChIKey: AOWPLRSEMPMOFJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.9, ALogP 5.97, HBA 6, HBD 0, PSA 74.97, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-ORGXJRBJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(CN2CC[C@@]3(CCCNC3)C2)cc(C(F)(F)F)c1
InChIKey: CGQAVYALBIYOFB-OAHLLOKOSA-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 366.35, ALogP 4.3, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1F)c1ccccc1
InChIKey: XUUPKXOMEYAOHH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.54, ALogP 5.1, HBA 5, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: JASPZKBPOBOLQA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.57, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIKey: KWGHYOIMLMBLNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.45, ALogP 5.75, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1CCc1ccc(O)cc12
InChIKey: NPJWANZASAIMBS-HNNXBMFYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.29, ALogP 2.89, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1OC
InChIKey: LXXBZHZIXLJMMW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 458.54, ALogP 5.35, HBA 8, HBD 1, PSA 78.39, QED 0.39
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCc4ccccc4C)nn3c2C)c1
InChIKey: OSWGQQMOOAFBKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.54, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc3c2CCC3)cc1
InChIKey: FLXLKAGXWDEWAL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.37, ALogP 2.39, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): COc1cccc(Cn2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3ccccc32)c1
InChIKey: VEZVNYJBEVORJU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.6, ALogP 4.67, HBA 6, HBD 0, PSA 50.6, QED 0.35
Compound (SMILES): CC(=O)OC1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-RJRNDHSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1C
InChIKey: JVQGIOIPTUMARR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.49, ALogP 4.43, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC(C)COc1ccc(C(=O)N(Cc2cccc(F)c2)C2CCS(=O)(=O)C2)cc1
InChIKey: NMSHVUFDUMJTFI-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 419.52, ALogP 3.69, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): O=C(CSc1ccccc1F)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GYBUBQYXQLHVQW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.44, ALogP 2.04, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): Oc1c(C(c2cccc(Br)c2)N2CCCC2)sc2nc(-c3ccco3)nn12
InChIKey: DNBQJNWYLVLOLK-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 445.34, ALogP 4.7, HBA 7, HBD 1, PSA 66.8, QED 0.49
Compound (SMILES): O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ARFRBLRWECLMCW-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 495.95, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)cc1
InChIKey: KMWFKZGSEMRGJB-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 391.5, ALogP 4.67, HBA 4, HBD 1, PSA 63.47, QED 0.54
Compound (SMILES): COc1ccccc1CCNC(=O)Cc1c(C)c2ccc(O)cc2oc1=O
InChIKey: IBNOBWXPVOMHCO-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 367.4, ALogP 2.72, HBA 5, HBD 2, PSA 88.77, QED 0.65
Compound (SMILES): Cc1cccc(N(C)c2nc3ccc(C)cc3n3cnnc23)c1
InChIKey: LSELZJQTEFUJFY-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 303.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: FPIFXAWGAOQVGF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.45, ALogP 4.53, HBA 4, HBD 2, PSA 66.1, QED 0.5
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1
InChIKey: DSYQLJIJTOHVGU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 3.15, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): Cc1oc(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc1CN1CCc2ccccc21
InChIKey: PCSOBULHAHHSIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.54, ALogP 5.48, HBA 4, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AFTPYXJACYGTDU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.54, ALogP 3.46, HBA 6, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: ILYADHRAYXVXEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.87, ALogP 1.56, HBA 8, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): CCOC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: OXBQMMAGQRDKHS-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 340.38, ALogP 2.15, HBA 7, HBD 0, PSA 79.01, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1
InChIKey: VVJPFJASRWBUCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.22, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIKey: JMTITDAFMIJOAZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 490.49, ALogP 3.88, HBA 9, HBD 0, PSA 116.01, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2C)c(=O)n3CC(=O)c2ccccc2)C1
InChIKey: ULOBYVORLSIDDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.55, ALogP 3.31, HBA 7, HBD 0, PSA 81.38, QED 0.43
Compound (SMILES): COC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: KCWZGJVSDFYRIX-RXMQYKEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.23, ALogP -1.64, HBA 6, HBD 3, PSA 145.87, QED 0.12
Compound (SMILES): CCc1noc(C)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: RFUUOTDQRFPTMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.36, ALogP 3, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): Cc1ccccc1CNC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3)nc12
InChIKey: GJAIBLSUBKKSFB-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 417.54, ALogP 4.15, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CCCc1ccc(OC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cc1
InChIKey: OWWPNUGUKSIVDT-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 415.56, ALogP 5.16, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1
InChIKey: WGAVEJLWHSUIAE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.52, ALogP 4.61, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): O=C(Nc1nc2c(Br)cccc2s1)C1CC1
InChIKey: KDZKFLGJEHGYJJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.18, ALogP 3.41, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)c(OC)c1OC
InChIKey: XHSVRLAOBJPNSJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.52, ALogP 4.11, HBA 7, HBD 1, PSA 79.54, QED 0.39
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)c(OC)c1OC
InChIKey: RHBUYYNQMFRWNH-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 370.81, ALogP 3.47, HBA 7, HBD 0, PSA 71.06, QED 0.55
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1
InChIKey: RMAKBSPXUVWQGH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 381.44, ALogP 2.74, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccc2ccccc12)NCCCc1ccccc1
InChIKey: DZYDZBJSZKSBCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.41, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): COc1ccc(CCn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: FTCOSRKREYHPJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.54, ALogP 4.79, HBA 6, HBD 1, PSA 49.17, QED 0.61
Compound (SMILES): O=C1CC(c2cc(-c3ccccc3)no2)C1
InChIKey: OWTMXDSQUJACQO-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 213.24, ALogP 2.79, HBA 3, HBD 0, PSA 43.1, QED 0.77
Compound (SMILES): CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
InChIKey: FZBNRFHFAZCQNK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.33, ALogP 3.87, HBA 0, HBD 0, PSA 3.01, QED 0.6
Compound (SMILES): O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: HMAHWLRTAIIUQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.23, ALogP 4.31, HBA 5, HBD 1, PSA 72.43, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1
InChIKey: RDJOPYUWTRUVCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.31, ALogP 3.81, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CSCCC(C(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O
InChIKey: RFIUIMGBJDHGPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 2.78, HBA 5, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5CCOCC5)cc43)CC2)c1
InChIKey: BWOZOJZOKSHMDL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.63, ALogP 1.4, HBA 7, HBD 0, PSA 99.7, QED 0.58