lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)Nc4cc(C)cc(C)c4)cc3c2=O)cc1
InChIKey: QEOYYMPCEDQQCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.5, ALogP 4.63, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: CCSPZYSMECYHIQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 3.38, HBA 5, HBD 0, PSA 63.37, QED 0.62
Compound (SMILES): CCOc1ccc2c(c1)N=C(c1ccc(OCC)c(OCC)c1)N=C(c1ccc(F)cc1)N2
InChIKey: DVYLJNKOINPKDB-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 447.51, ALogP 5.97, HBA 6, HBD 1, PSA 64.44, QED 0.46
Compound (SMILES): c1coc(-c2nc3n(n2)C2(CCCCC2)[C@@H]2CCCC[C@@H]2N3)c1
InChIKey: LISYDVSDBUSCNZ-KGLIPLIRSA-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 312.42, ALogP 4.18, HBA 5, HBD 1, PSA 55.88, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccc(C)cc2)N2CCN(C)CC2)cc1
InChIKey: PZOXLNYOERLJQA-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 403.55, ALogP 2.27, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: FTCMNUDXCSOFHG-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 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)s1
InChIKey: HVDQUMCITXTNSA-WSDLNYQXSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 404.5, ALogP 4.01, HBA 6, HBD 2, PSA 87.96, QED 0.39
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ZARXDBTVBHUJKZ-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 459.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.47, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1
InChIKey: NBGMDFSPDJFMEK-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 412.54, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: XKWVXGPFZUPKSX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.94, ALogP 4.4, HBA 7, HBD 1, PSA 107.36, QED 0.3
Compound (SMILES): O=C(N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1)c1ccccc1
InChIKey: HQCMVKMWULKIRR-PBHICJAKSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.31, ALogP 2.43, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCOCC1
InChIKey: ACRBSPVHTUYQRI-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6850 nM (pChEMBL 5.164000034332275)
Descriptors: MW 303.31, ALogP 1.42, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: LDUDSYGKAURJND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.52, ALogP 4.3, HBA 6, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(-c3nc(-c4ccc(OC)c(OC)c4)no3)[nH]n2)cc1
InChIKey: QLFDRWUUFOTLPM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.42, ALogP 4.21, HBA 7, HBD 1, PSA 95.29, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: CUQQCHJRTDOXFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIKey: JADDQZYHOWSFJD-BMYQGPEFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIKey: JCCSTZDHVAKHKI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 2.93, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1
InChIKey: LYONSKSTHIQELX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.88, ALogP 5.64, HBA 4, HBD 2, PSA 50.72, QED 0.49
Compound (SMILES): COc1ccc(C)cc1-n1nnc(-c2nc(-c3ccccc3Cl)no2)c1N
InChIKey: SUPVIYAWJSGZRL-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 382.81, ALogP 3.54, HBA 8, HBD 1, PSA 104.88, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: MVTJCTJHHHUYQB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551, ALogP 3.18, HBA 8, HBD 2, PSA 120.66, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3C(F)(F)F)nnc12
InChIKey: QGKWBJXRHHKPIS-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 376.36, ALogP 4.03, HBA 6, HBD 0, PSA 60.67, QED 0.5
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)cc1OC
InChIKey: NTKHVXGJBPGYBO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.55, ALogP 5.07, HBA 5, HBD 2, PSA 73.58, QED 0.5
Compound (SMILES): O=C1CC(c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: MTBUYAIXSCJZNI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 412.49, ALogP 4.91, HBA 6, HBD 2, PSA 79.52, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1ccc(F)cc1F
InChIKey: KMXLZSWLUMIHLG-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 487.92, ALogP 4.88, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1Cc1cccc(Cl)c1
InChIKey: RWTNVYYYYXDCRD-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 303.75, ALogP 4.03, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: VYHBCWDHWUZCGX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 503.48, ALogP 5.69, HBA 6, HBD 1, PSA 92.08, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIKey: YASZWGUMQBJCTQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.97, ALogP 4.18, HBA 5, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)cc1OCC
InChIKey: FLGKESKKKRKUFR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.58, ALogP 5.67, HBA 5, HBD 1, PSA 52.49, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)c1
InChIKey: FLFMKNMHDFIWDB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 426.43, ALogP 5.69, HBA 5, HBD 2, PSA 93.71, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCn2cnnn2)cc1
InChIKey: GUJHESAMOISULT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.3, ALogP 0.88, HBA 7, HBD 1, PSA 99, QED 0.79
Compound (SMILES): COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc(OC)c1OC
InChIKey: VKVJNGHQRHBFPY-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 442.52, ALogP 4.98, HBA 4, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3
InChIKey: SZAINTMSBVNTTE-SFHVURJKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 2.78, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: QFDVLLWJQWBBMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 2.13, HBA 4, HBD 2, PSA 91.5, QED 0.81
Compound (SMILES): Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1
InChIKey: RZRPZWGIOOZIBE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.39, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: JPZVQEUBNKRFCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.89, ALogP 3.81, HBA 3, HBD 2, PSA 47.61, QED 0.74
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: JGBMTWYWBCNSBS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.85, ALogP 3.96, HBA 5, HBD 1, PSA 62.91, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c1
InChIKey: ZOOTUAGVUWOJHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.57, ALogP 5.49, HBA 6, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)Nc1nnc(-c2ccccc2)o1
InChIKey: DSKFDAMXQRCIQZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.2, ALogP 3.29, HBA 6, HBD 1, PSA 94.32, QED 0.66
Compound (SMILES): C[C@@]12C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1
InChIKey: XOQZPPBLXLNPIR-HUBRGWSESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.47, ALogP 5.78, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: PYZXIYXMHPUMKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.44, ALogP 1.8, HBA 7, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIKey: TXVUVXKUPIHFEW-VQHVLOKHSA-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 370.24, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIKey: ZYPRKGIZADRHOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.78, ALogP 3.87, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCCCOc1ccccc1C(=O)Nc1onc2c1CCCC2
InChIKey: ZDOADXPOOFCUIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 3.98, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): Cc1cnc(C(=O)OCc2nc(O)c3sccc3n2)cn1
InChIKey: CWUZYVHJYBDPGJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.31, ALogP 1.85, HBA 8, HBD 1, PSA 98.09, QED 0.74
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: OMOMQMACPWCALR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 557.74, ALogP 5.87, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: XFPJUNXTKPPRQV-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 458.56, ALogP 3.4, HBA 7, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1
InChIKey: KHCLUIGMGCZDNC-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 313.47, ALogP 4.24, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCn1cc2nc(SCc3ccccc3)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIKey: BGVIPGYJZBTMCN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 4.26, HBA 6, HBD 0, PSA 52.71, QED 0.36
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: SZZJXBASWOBABK-OMJRKORBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.57, ALogP 3.76, HBA 7, HBD 2, PSA 108.66, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCCc1ccccc1
InChIKey: YQEABVCNPMGNMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.9, ALogP 4.08, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c(OC)c1
InChIKey: YQWFFTDDUAYTRT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.41, ALogP 2.14, HBA 6, HBD 2, PSA 102.96, QED 0.83
Compound (SMILES): Cc1cccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)c1
InChIKey: ONDBXSAGQLMWGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.51, ALogP 2, HBA 9, HBD 1, PSA 112.02, QED 0.35
Compound (SMILES): CC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1
InChIKey: MEWGYXPUTGPBKY-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 470.62, ALogP 5.66, HBA 3, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: UMUWSXPOJFFOKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.36, ALogP 7.31, HBA 4, HBD 2, PSA 84.23, QED 0.26
Compound (SMILES): COCC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: LMHDBFQNVSLDMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.54, ALogP 4.13, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIKey: TURMWFWUBOAOHI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.45, ALogP 3.62, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccccc1
InChIKey: BTFCDUSMEHOHDM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.49, ALogP 2.68, HBA 8, HBD 1, PSA 74.09, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3c4ccccc4[nH]c(=O)n3n2)cc1
InChIKey: YKIDJWHFUHPOAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.3, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cccc(-n4c(C)nc5cccnc54)c3)CC2)c1
InChIKey: AVWJJUGYJFDYIN-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 425.54, ALogP 4.31, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: XWGFXKNBFPJPJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 0.92, HBA 7, HBD 0, PSA 78.07, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCCC2)cc1
InChIKey: PSMPMEGIQHNBFW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.56, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3cccc(-c4ccccc4)c3)CC2)CC1
InChIKey: RAQCPFSWTKTCKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)s1
InChIKey: PFFJDKQUPKOEIF-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 492.59, ALogP 4.02, HBA 9, HBD 2, PSA 114.79, QED 0.26
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)C1CC(O)[C@@]1(C)C3=CC(=O)OC(c4ccoc4)[C@]3(C)CCC21
InChIKey: BQDRKSSNLHIYIM-MMXJYLITSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.55, ALogP 5, HBA 5, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIKey: AGVTWNCHVVQYCH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.39, ALogP 4.21, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2F)S3(=O)=O)c1
InChIKey: TWZUKRRBYQYRRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 569.08, ALogP 5.99, HBA 6, HBD 1, PSA 92.26, QED 0.23
Compound (SMILES): Cc1coc2cc3oc(=O)c(CC(=O)NCc4ccccc4)c(C)c3cc12
InChIKey: UIDJKVRCHXUCOP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.01, HBA 4, HBD 1, PSA 72.45, QED 0.56
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cc(Cl)ccc1OC
InChIKey: WZJITHZVPCMGIS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.9, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1
InChIKey: VDJANAYHKKEWKL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.4, ALogP 2.29, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(Nc3cccc(Cl)c3)cc(C)c2c1
InChIKey: WNCYFNCSDOVZHL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.92, ALogP 6.13, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccc(F)c(F)c1
InChIKey: MYDIUCARDBUSSS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.43, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: SQERRSKYWWSFNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 3.63, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): C[C@H](N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-YFKPBYRVSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(C)c2=O)cc1
InChIKey: XZWVZAISHXFDIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.42, ALogP 3.15, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): CCC(C)NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3
InChIKey: SKZACRWNFIJPPI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.45, ALogP 3.66, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl
InChIKey: LOPCFCOAJJIINU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.07, ALogP 5.1, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S
InChIKey: NRYDVPWWLSZUMD-GDNBJRDFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.42, ALogP 4.47, HBA 4, HBD 0, PSA 33.45, QED 0.46
Compound (SMILES): COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: YXZVCZUDUJEPPK-DKGQLVFISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 390.61, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(OC)c1
InChIKey: RTPHQMZKTVJSGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.46, ALogP 3.93, HBA 7, HBD 2, PSA 103.19, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: AOXPMTGGPZZIKU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.32, ALogP 2.87, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)N2CC(C)Oc3ccc(C)cc32)cc1
InChIKey: NNEPMSDKABRSAK-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 310.4, ALogP 4.38, HBA 2, HBD 1, PSA 41.57, QED 0.89