lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: TWNLONBXYMTBCV-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 448.56, ALogP 2.69, HBA 5, HBD 0, PSA 65.86, QED 0.72
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCOCC1
InChIKey: VKXHFIXLSWJYAV-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 241.29, ALogP 2.31, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3cc(C)c(Cl)cc3OC)sc2c2ccccc21
InChIKey: IATZNPKFZQRJPS-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 426.93, ALogP 5.46, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: GVCSRUVUNORRQZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 2.35, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: HWQBPXJDWWNKOO-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 405.43, ALogP 3.48, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC[C@@]3(C)C2C(=O)C=C2C4C(C)C(C)CC[C@@]4(C(=O)O)CCC23C)C1(C)C
InChIKey: XDHCWTUZCOFKRH-QJIAXXKCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1
InChIKey: XAMARKCVBMVSRS-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 471.48, ALogP 4.04, HBA 7, HBD 2, PSA 109.25, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cc(C)ccc3C)nn2C1c1ccccc1
InChIKey: YUDJBOLORDVSEO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 511.65, ALogP 6.12, HBA 7, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc(F)cc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: WTOSUUIAVASJGF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3480.8 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.49, ALogP 5.94, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)c(C)c2)cc1
InChIKey: SJSHBGAJLMHJCS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 448.59, ALogP 4.39, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2C1c1ccc(C(=O)O)cc1
InChIKey: DKZNKNQXMRAQCF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 545.6, ALogP 5.34, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=C[C@@]4(C)C3C(O)C[C@@]21C
InChIKey: DJHCCTTVDRAMEH-KOGWPJTRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.05, ALogP 3.94, HBA 7, HBD 1, PSA 106.97, QED 0.42
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccccc2)c2cnc3ccc(OCC)cc3c21
InChIKey: GDTYMVMTHXVERC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.43, ALogP 4.21, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIKey: BJNCDWWPQZEUMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.43, ALogP 2.88, HBA 7, HBD 1, PSA 103.43, QED 0.52
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccsc3c2=O)cc1
InChIKey: OJEZDCUHTJYOKW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.02, ALogP 4.88, HBA 6, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1
InChIKey: YIWQHKGWWGKSTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.49, ALogP 3.9, HBA 9, HBD 1, PSA 122.01, QED 0.42
Compound (SMILES): O=C(O)c1ccnc2c(O)cccc12
InChIKey: KPTUKANGPPVLMD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2cc(C)cc(C)c2)cc1OC
InChIKey: MRONZVJNDCZTEL-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 505.61, ALogP 5.09, HBA 6, HBD 0, PSA 66.46, QED 0.4
Compound (SMILES): COC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: MTLQELUWNPPDMQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.52, ALogP 4.72, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)c1C
InChIKey: AIUPQRMBXNWIOL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.55, ALogP 3.71, HBA 4, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: WFZXCLUIZAWCRO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 424.74, ALogP 4.81, HBA 5, HBD 1, PSA 72.43, QED 0.38
Compound (SMILES): O=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1ccc(Cl)cc1)C3
InChIKey: DURAYQOKZKMROQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.83, ALogP 4.95, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1
InChIKey: GTCCYOAIYMUKFQ-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 387.44, ALogP 2.32, HBA 7, HBD 1, PSA 81.41, QED 0.65
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)cc1OCC
InChIKey: GDSRNQFLBDWVFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 509.63, ALogP 5.09, HBA 8, HBD 1, PSA 83.84, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)N2CCc3nc(COc4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1
InChIKey: OCRXXPUGMIMGFM-SFHVURJKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.55, ALogP 4.72, HBA 5, HBD 1, PSA 72.92, QED 0.6
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: IDXBVGUNFOOCJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.83, ALogP 5.55, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-DBMFQHEOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)Cc1ccc2c(c1)CCC2
InChIKey: JRKCOGRGAOBQRR-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 391.3, ALogP 4.12, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)CC1
InChIKey: MSMHKQJWIOOAJC-OUKQBFOZSA-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 564.71, ALogP 4.22, HBA 7, HBD 0, PSA 96.19, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)N(C)Cc3ccccc3)c(C)c2c1
InChIKey: FDKHWTMWGXKRMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.4, ALogP 3.57, HBA 5, HBD 0, PSA 68.98, QED 0.62
Compound (SMILES): Cc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C
InChIKey: SMSWZQWPPPWQOA-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 294.35, ALogP 4.19, HBA 3, HBD 1, PSA 47.14, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: RUCBVOWLOISQFJ-XYJTYJFBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 551.69, ALogP 4.7, HBA 5, HBD 0, PSA 71.85, QED 0.4
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1CCCCC1
InChIKey: PDROFKFZKMSDFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.35, ALogP 2.93, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CC1(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1(Cl)Cl
InChIKey: SMRWYZIJENJMEY-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 358.23, ALogP 2.83, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: LMTQKOYKITTYSX-CQSZACIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.81, ALogP 3.12, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: YIHIWYOODWDQTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 1.41, HBA 5, HBD 3, PSA 113.18, QED 0.68
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3cccc(OC)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NPJHMQCTXSEGEW-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 514.6, ALogP 2.85, HBA 8, HBD 0, PSA 105.42, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIKey: DCVJFKJTFYREHF-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 443.57, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCC4)CC3)cc2)cc1)C1CC1
InChIKey: QBGHMKVNEKQQGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 516.64, ALogP 4.08, HBA 4, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(c1ccc3c(c1)OCO3)CC(=O)O2
InChIKey: KCVDNGXOWZRHID-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.35, ALogP 2.88, HBA 7, HBD 0, PSA 72.45, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccc(Br)o2)cc1
InChIKey: WKVQZISMPVTIDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.18, ALogP 2.52, HBA 5, HBD 1, PSA 77.77, QED 0.79
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: QDIKNOUQPAJSAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 2.69, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC
InChIKey: JQRVNWNRBAWOCJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 398.46, ALogP 2.38, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3ccc(C)cc3)C(=O)C2CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: LCMUJIUZVWSVOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.52, ALogP 4.55, HBA 4, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12
InChIKey: RVAJGQCEFRYSOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.66, ALogP 5.87, HBA 5, HBD 1, PSA 68.78, QED 0.4
Compound (SMILES): COCC(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIKey: GNOFQBGIKCUXET-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.77, ALogP 3.09, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1
InChIKey: CEABOPNBUPCARX-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 411.53, ALogP 3.65, HBA 7, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1
InChIKey: CEZLFMTTYMPYAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.81, ALogP 4.76, HBA 6, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: NBMKJKDGKREAPL-PLZGPXMBSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 408.92, ALogP 2.17, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: ONCIIVJLWVXBGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 4.98, HBA 8, HBD 1, PSA 98.5, QED 0.35
Compound (SMILES): CCOc1cc(Br)cc(C2N=C(O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIKey: ROLNREIMXREQHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.35, ALogP 4.03, HBA 6, HBD 3, PSA 77.32, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: GQBVMFPJWUVDTA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.43, ALogP 3.57, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3O)nc2c1
InChIKey: CORAMDDJSVJNBZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.48, ALogP 5.04, HBA 7, HBD 2, PSA 103.05, QED 0.38
Compound (SMILES): CCN(CC)N(O)N=O.CCNCC
InChIKey: LBJLVZKEUWCGIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 133.15, ALogP 0.62, HBA 4, HBD 1, PSA 56.14, QED 0.45
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AFTDNTXRRJLQPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.47, ALogP 0.59, HBA 9, HBD 2, PSA 145.95, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCCC2
InChIKey: VXUUYVRPKSPTBH-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 427.96, ALogP 5.55, HBA 5, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1
InChIKey: YEDRVNNAZKKJJP-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 392.48, ALogP 1.49, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: LCTOYPMBPVIQSX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.56, ALogP 4.89, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: LJHQTUUMMYLKQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.33, ALogP 2.54, HBA 6, HBD 0, PSA 83.47, QED 0.7
Compound (SMILES): CC(=O)Nc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)s1
InChIKey: DRQGOJHMRJBOEX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.44, ALogP 2.94, HBA 6, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: JGMBCVRGXQAWMI-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 481.96, ALogP 1.17, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): Cc1cc2oc(=O)c(CC(=O)NCCc3ccccc3F)c(C)c2c2occ(C(C)(C)C)c12
InChIKey: WELMAYVPNYLNDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.52, ALogP 5.49, HBA 4, HBD 1, PSA 72.45, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)C(C)(C)C)CC2
InChIKey: NRNGNFNOBFIPHD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.54, ALogP 4.87, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2cc1OC.Cl
InChIKey: LRWKQKUTPQRXPA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 503.62, ALogP 5.14, HBA 7, HBD 0, PSA 71.97, QED 0.28
Compound (SMILES): CC(C)OCCCn1c(=O)c2ccccc2n2c(-c3cc(Cl)ccc3O)nnc12
InChIKey: KFPPAUNJDJOYDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.88, ALogP 3.89, HBA 7, HBD 1, PSA 81.65, QED 0.49
Compound (SMILES): CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIKey: MBBZMMPHUWSWHV-BNHYGAARSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.22, ALogP -3.36, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Cc1ccc(Cn2nc(C)c(C(=O)NCC(c3cccs3)N3CCOCC3)c2Cl)cc1
InChIKey: OQQPXRFDBDXSIQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.02, ALogP 4.07, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(-c3ccc4c(c3)OCO4)cc(=O)c3c(C)oc(C)c23)cc1
InChIKey: QXVPYHILRHPACT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.44, ALogP 5.33, HBA 6, HBD 0, PSA 74.97, QED 0.41
Compound (SMILES): CCCCNC(=O)C(CC)Sc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: YBGPKTILPITESL-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 442.54, ALogP 5.27, HBA 5, HBD 1, PSA 67.77, QED 0.36
Compound (SMILES): Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c4ccccc4n3)c2c1
InChIKey: BAUZVVLOCNBQGR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 410.5, ALogP 6, HBA 5, HBD 0, PSA 55.99, QED 0.21
Compound (SMILES): CCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: URVJGYYCBQLWRQ-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 292.36, ALogP 3.17, HBA 6, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: FMEMNCREVJAVHG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 313.38, ALogP 1.94, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COc1cccc2cc(-c3nc(Nc4cccc(C)c4C)sc3C)c(=O)oc12
InChIKey: JFXFNWPOIPGQAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 5.59, HBA 6, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: NUALIFGEUZNFDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 3.85, HBA 6, HBD 1, PSA 94.17, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCOCC4)c3oc2=O)cc1
InChIKey: AMHXJTDQBLELFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.01, HBA 6, HBD 1, PSA 72.14, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(C)cc(C)c3)nc2N)cc1
InChIKey: PCGROCJXATWPFI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 442.57, ALogP 3.55, HBA 7, HBD 2, PSA 115.04, QED 0.44
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: FCGFHBGLTVUDMJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.6, ALogP 2.92, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): COC(=O)c1cc(NC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc(C(=O)OC)c1
InChIKey: WGYQKKJTCNUJFO-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 509.52, ALogP 3.78, HBA 9, HBD 1, PSA 116.59, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3ccccc3F)sc(C(=O)c3cccc(OC)c3)c2N)cc1
InChIKey: AAQGPHJARUCMMT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 512.58, ALogP 5.29, HBA 8, HBD 2, PSA 107.72, QED 0.31
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc21
InChIKey: IEGDHVINQGDKNO-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 489.6, ALogP 3.8, HBA 5, HBD 0, PSA 76.15, QED 0.52
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: JCDOIIWEGCSGAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.92, ALogP 4.4, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)cc3)c(Cl)cc21
InChIKey: AIYDXRYTQVJRFC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.72, ALogP 2.45, HBA 6, HBD 1, PSA 90.17, QED 0.61