lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccc(OC)cc3)no2)c(Br)c1
InChIKey: DCJQIENSSUNXPD-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 389.25, ALogP 4.65, HBA 5, HBD 0, PSA 57.38, QED 0.61
Compound (SMILES): COCCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)C1c1ccc(OC)cc1
InChIKey: QYEDYAQCZINNOT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 2.88, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1
InChIKey: IPDFIEWHJLRCIL-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 413.46, ALogP 2.07, HBA 7, HBD 1, PSA 109.57, QED 0.64
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: WRRZZAZIGIYVLF-XGICHPGQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.78, ALogP 2.73, HBA 6, HBD 2, PSA 122.01, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: ZTJMMYWHPZPXKJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.66, ALogP 3.19, HBA 5, HBD 0, PSA 78, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cnn(-c3ccc(OC)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: MTTFSXXMNXQXCE-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 520.63, ALogP 4.93, HBA 7, HBD 1, PSA 94.92, QED 0.47
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3CC[C@H]12
InChIKey: WAMWMJKOSAJPLA-XZSRICCRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.47, ALogP 1.04, HBA 7, HBD 3, PSA 128.53, QED 0.48
Compound (SMILES): Nc1ccccc1N=Nc1ccccc1N
InChIKey: JJHMECBCPWRGMR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: FRVAFFCBUNGKIU-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 340.4, ALogP 4.09, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RLKDGJDDFZSBNE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.32, ALogP 1.99, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: GEMVZIIBEIIJBN-INIZCTEOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.47, ALogP 2.76, HBA 6, HBD 1, PSA 97.83, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JCYOTGCARHLRLS-OCBJUFRSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.64, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): Fc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1
InChIKey: RQYPZCHFZKHNNF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.86, ALogP 6.14, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LYHWIOMAWPVTPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@H]1c1ccccc1
InChIKey: VFTGDXPPYSWBSO-SYDDPEDDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 492.52, ALogP 3.14, HBA 8, HBD 2, PSA 103.68, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c(OC)c1
InChIKey: WVUOOWZOKGOMSU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.44, ALogP 2.61, HBA 8, HBD 1, PSA 107.71, QED 0.52
Compound (SMILES): CC(C)C(=O)C1=Cc2cccc([N+](=O)[O-])c2OC1N1CCOCC1
InChIKey: PNCNOXNHJPZNTE-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 43720 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.36, ALogP 2.25, HBA 6, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc1Cl
InChIKey: SABSXSOZOSMKHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.97, ALogP 3.23, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCCc3ccc(Cl)cc3)c(=O)c3ccccc32)c1
InChIKey: QNVFJUMCNYCMBJ-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 535, ALogP 3.21, HBA 7, HBD 2, PSA 111.43, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc3c(cc2=O)CCCC3)c1OC
InChIKey: AFDMDVGCWOAJLN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 1.46, HBA 6, HBD 1, PSA 82.45, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1
InChIKey: SDPWIBYZAMEGSS-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 415.5, ALogP 2.91, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): CNCCCCc1cnc(C)c2[nH]c3ccccc3c12
InChIKey: OMGIBPZQATWNBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.38, ALogP 3.57, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1
InChIKey: KMENWDJUNLBVEZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.43, ALogP 5.08, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIKey: STQNNQAVESADSJ-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 338.41, ALogP 3.29, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=S(=O)(NCCc1nnc2ccc(SCc3ccc(C(F)(F)F)cc3)nn12)c1ccccc1
InChIKey: WYOARVWFHMRPST-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 493.54, ALogP 3.96, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: IMRLDEDLAKEPKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.96, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1C
InChIKey: WNPVGYPZOZHSMJ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.56, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIKey: PWLDBBIGKYVFRJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.77, ALogP 1.6, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: QHOLZPBLBKVZNZ-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 462.55, ALogP 3.77, HBA 6, HBD 0, PSA 72.22, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: WTYUMESWZXYXHB-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 406.49, ALogP 6.18, HBA 5, HBD 1, PSA 63.84, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)CC1
InChIKey: YFOPIXQOZCGMBE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.92, ALogP 3.19, HBA 5, HBD 1, PSA 74.23, QED 0.54
Compound (SMILES): CCc1noc(-c2ccc(NC(C)c3ccccc3)c([N+](=O)[O-])c2)n1
InChIKey: KLWIBNXXYKBWDP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.37, ALogP 4.38, HBA 6, HBD 1, PSA 94.09, QED 0.53
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC(Nc2ccccc2)CC1
InChIKey: PFBDFSGMIYONJN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.61, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1
InChIKey: XESOJBOBEZZUOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.63, ALogP 4.03, HBA 7, HBD 2, PSA 118.22, QED 0.35
Compound (SMILES): O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Br)o1
InChIKey: IQUNQKZVLJMGON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.16, ALogP 2.57, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: BQLZIJYCCKNVCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.42, ALogP 2.46, HBA 8, HBD 0, PSA 82.79, QED 0.62
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: FLRPWCHWBHSQIM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.54, ALogP 2.3, HBA 7, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)cc1
InChIKey: JAYQULRPBHJGPV-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 496.03, ALogP 4.17, HBA 5, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: KTEJCSZZRVTGAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.93, ALogP 5.5, HBA 5, HBD 1, PSA 67.75, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1
InChIKey: IOVWRGLNUOPIBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.39, ALogP 3.78, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIKey: GJZWQPDPHDAWCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.46, ALogP 3.99, HBA 4, HBD 2, PSA 72.36, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC
InChIKey: NFYZPJOFBUPGEE-OQRWROFFSA-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 490.56, ALogP 2.97, HBA 5, HBD 2, PSA 103.97, QED 0.5
Compound (SMILES): CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(C)=O.O=C(O)C(F)(F)F
InChIKey: TUXCTSDZLXZOMD-DZJQLZCXSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 0.21, HBA 6, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCc1ccccc1
InChIKey: OSIFGBOUEQXJSR-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 369.85, ALogP 3.03, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cc(-c4c(C)cc(C)cc4C)no3)[C@@H]2O)c1
InChIKey: SAAFUEUREOWPNB-OLONBWAZSA-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 528.61, ALogP 6.26, HBA 8, HBD 1, PSA 95.54, QED 0.28
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC3)cc2c1C
InChIKey: NPWAODVLQALTOT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.54, ALogP 3.85, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCCc3c[nH]c4ccccc34)ccc12
InChIKey: KHBVWZQTILFFAS-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 404.47, ALogP 3.96, HBA 4, HBD 2, PSA 84.33, QED 0.44
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1
InChIKey: UXCGCJDZLLUXOR-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 359.81, ALogP 2.24, HBA 5, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: BMDZPFHYHLKQTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c3cccnc23)cc1NN1CCCCC1
InChIKey: WXXHDMNVRJCWCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.85, ALogP 5.31, HBA 8, HBD 1, PSA 123.67, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)c4cccc5ccccc45)c3)oc2c1
InChIKey: OWNLFLZHCFYIKD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.43, ALogP 6.21, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2Nc2ccc(F)cc2)cc1
InChIKey: SJQWHAIQAVHNLD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.37, ALogP 3.73, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: AIISEUQTEFWFMZ-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 307.42, ALogP 2.84, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccc(Oc3ccccc3)cc2)cc1Br
InChIKey: SELYYIHIRPHJKV-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 373.21, ALogP 3.14, HBA 4, HBD 1, PSA 64.09, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2c2nn3c(=O)cc(C)nc3s2)cc1
InChIKey: KPRYVGJCEZYMNX-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 385.45, ALogP 2.08, HBA 8, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCC(C)CC3)c(=O)n(C)c2=O)cc1
InChIKey: RTJFOAIPGYOGEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.4, ALogP 1.11, HBA 6, HBD 0, PSA 77.2, QED 0.82
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCC2)c1ccc(Br)cc1
InChIKey: LCVWNZNEHZWCDJ-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 441.35, ALogP 5.5, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)c1
InChIKey: OYRVEHLVVUKSDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.61, ALogP 3.82, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): O=C1CSC2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1cccc(C(F)(F)F)c1
InChIKey: SYMGRTPVRWDCRC-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 472.46, ALogP 5.32, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)CO2
InChIKey: PZPYISJPUOXBSQ-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 554.59, ALogP 2.81, HBA 6, HBD 0, PSA 90.47, QED 0.52
Compound (SMILES): COc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: AVZKKISPNNMDHB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.61, ALogP 4.65, HBA 8, HBD 1, PSA 104.15, QED 0.49
Compound (SMILES): CCCN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4cccc(Cl)c4)c3c2=O)CC1
InChIKey: XFHZAXDGHMHZKW-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 478, ALogP 3.61, HBA 6, HBD 0, PSA 63.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F
InChIKey: HWSDOIOSLOYVET-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC
InChIKey: VHJPMBFXSFVNMW-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 449.55, ALogP 5.08, HBA 6, HBD 0, PSA 49.39, QED 0.41
Compound (SMILES): Cc1cc2oc(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)cc(=O)c2cc1C
InChIKey: KBGHRRKOJGJPCX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.47, ALogP 5.66, HBA 5, HBD 2, PSA 101.55, QED 0.37
Compound (SMILES): CCn1nc(C)c(CCN(C)C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIKey: RNRPIPITYFQQTF-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 348.88, ALogP 4.19, HBA 3, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): C=CCOC(=O)NC(C/C(=N/c1ccc(OC)cc1)C(=O)OC)c1ccccc1
InChIKey: GNRSMXGKDYIXNV-ATJXCDBQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 3.98, HBA 6, HBD 1, PSA 86.22, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(Br)c3)c(C)o2)cc1
InChIKey: LAWWIPXIKQPXOC-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 493.38, ALogP 3.65, HBA 6, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: HLUCBGGFPKZUTP-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 453.5, ALogP 2.37, HBA 6, HBD 3, PSA 147.67, QED 0.27
Compound (SMILES): COc1cccc(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: XMYRAIHAIRCZIQ-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 566.08, ALogP 5.96, HBA 8, HBD 3, PSA 111.91, QED 0.19
Compound (SMILES): O=C(c1cccs1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: BEFIMUHWFFDTOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.45, ALogP 4.74, HBA 5, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccccc1
InChIKey: HSRIITUXGBDJPO-SDXDJHTJSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.43, ALogP 3.32, HBA 5, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1=Cc2cc(Br)ccc2OC1
InChIKey: GLVHLFUMXUYUFI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.65, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: OQIFAXDWKBSQOJ-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 520.03, ALogP 4.85, HBA 5, HBD 1, PSA 82.86, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: GTSXKUJFTQTICP-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 395.51, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)cc1
InChIKey: BPDZFUWIEOBFBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 3.29, HBA 3, HBD 2, PSA 67.43, QED 0.71