lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@H](C(=O)O)c1ccccc1
InChIKey: YCKLUOVLDFYRCC-NRFANRHFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 449.51, ALogP 3.07, HBA 5, HBD 3, PSA 116.56, QED 0.43
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)n1Cc1cccs1
InChIKey: KUIHURCMXMOWKS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.52, ALogP 3.56, HBA 5, HBD 1, PSA 71.41, QED 0.47
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(C)C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1
InChIKey: BOUMVLTVHXADJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466, ALogP 4.89, HBA 6, HBD 0, PSA 55.2, QED 0.41
Compound (SMILES): Cc1cn2c(=O)cc(COc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1
InChIKey: BFQDZOQPYQKAPS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.56, ALogP 5.19, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(COc1ccc(Br)cc1F)NCC1(N2CCCCC2)CCCCC1
InChIKey: IOJCFYSNEILYSB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.36, ALogP 4.27, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCc1sc(-c2cc3ccccc3oc2=O)nc1-c1cc(C)ccc1C
InChIKey: NPKCSDJJHPBZLW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 5.76, HBA 4, HBD 0, PSA 43.1, QED 0.44
Compound (SMILES): O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)CC1)N1CCOCC1
InChIKey: LOLKQBAZOUOLEM-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 485.58, ALogP 3.08, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@@H]3CC[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: SGYKTXYLIQOTCW-OMBKBZADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.52, ALogP 2.51, HBA 6, HBD 2, PSA 99.43, QED 0.54
Compound (SMILES): COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c2c1
InChIKey: DOJNZYBPLKFKJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.98, ALogP 5.53, HBA 5, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): COc1cc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc(OC)c1O
InChIKey: IGGMDEZUFZEIDP-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 343.34, ALogP 2.61, HBA 6, HBD 2, PSA 86.25, QED 0.89
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccsc2c1=O
InChIKey: MLKFBBJNHMMQCU-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 403.53, ALogP 4, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl
InChIKey: OQIFMQRJXNAZAE-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.21, ALogP 3.02, HBA 4, HBD 0, PSA 71.52, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NNS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)n1
InChIKey: BQMBYPOSKDWCRB-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 362.5, ALogP 3.31, HBA 5, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: FGRSGTPQRAIJRB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.58, ALogP 5.39, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C
InChIKey: VAGZDEBAGDFJSN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.02, ALogP 1.77, HBA 5, HBD 1, PSA 103.86, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(OC)c1OC
InChIKey: SMDKCRVCSPQPOU-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 430.39, ALogP 1.35, HBA 9, HBD 1, PSA 113.68, QED 0.63
Compound (SMILES): Cc1nc2cnc(OCc3ccccc3)nc2n(C)c1=O
InChIKey: FGIDHYPNZOUKDQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.3, ALogP 1.61, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1
InChIKey: NHOUVWAHHAGDGS-AQJWLBSYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 606.68, ALogP 4.14, HBA 12, HBD 1, PSA 135.75, QED 0.13
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1
InChIKey: WSXMTHMMZRLEHQ-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 515.55, ALogP 4.08, HBA 7, HBD 1, PSA 98.46, QED 0.39
Compound (SMILES): CCCCN(C)CCNC(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O
InChIKey: UJYURRSTRGQNRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.52, ALogP 2.61, HBA 6, HBD 1, PSA 72.16, QED 0.57
Compound (SMILES): Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCC(C)c2ccccc2)CC1
InChIKey: JRIXAXSTJIOAOF-OUKQBFOZSA-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 511.62, ALogP 4.61, HBA 5, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCC(C)c2ccccc2)c2ccccc23)cc1
InChIKey: VHPBRACTONQOIH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.49, ALogP 5.47, HBA 5, HBD 1, PSA 55.11, QED 0.43
Compound (SMILES): COc1ccc(OC)c(CNCc2c(C(=O)O)n(Cc3cccc(F)c3)c3cc(OC)ccc23)c1
InChIKey: BSUDFXVJOWIKRK-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 478.52, ALogP 4.84, HBA 6, HBD 2, PSA 81.95, QED 0.34
Compound (SMILES): CC(C)n1ncc2c(C(=O)NCc3cccnc3)cc(C3CC3)nc21
InChIKey: XFWDUHAPPKLSTP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.41, ALogP 3.21, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)sc2c1CCCC2
InChIKey: XDRPXAXHYHMIBJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.98, ALogP 2.87, HBA 7, HBD 2, PSA 118.12, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIKey: RJPZXNCZLFGYTO-ZQDYSYBYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.88, ALogP 3.81, HBA 5, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)cc1c(=O)n(Cc3cccc(Cl)c3)nc(C)n12
InChIKey: XEETZDXTAPCMMS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.81, ALogP 3.97, HBA 4, HBD 0, PSA 39.3, QED 0.55
Compound (SMILES): C[Se]C[C@@H](N)C(=O)O
InChIKey: XDSSPSLGNGIIHP-GSVOUGTGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.08
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: RIRGCFBBHQEQQH-AJUYOACQSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc2c(c1)OC(=O)CC2c1cc(OC)c(OC)c(OC)c1
InChIKey: PRCIEPQIRAKFCU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.36, ALogP 3.16, HBA 6, HBD 0, PSA 63.22, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCN(c3cc(C)ccc3C)CC1)CO2
InChIKey: BDRSXXJLTCMDON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.53, ALogP 3.72, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): O=C(CSCc1cc(=O)c2ccccc2[nH]1)Nc1cccc(C(F)(F)F)c1
InChIKey: MVWDLUWNFNFEJQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 392.4, ALogP 4.42, HBA 3, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PVMKPFINLRUQBS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 1.82, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)cc1F
InChIKey: CAFLZLQTLNERRJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.61, ALogP 3.39, HBA 7, HBD 1, PSA 107.24, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1
InChIKey: LWSGDDOABSXFOM-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 512.61, ALogP 3.82, HBA 6, HBD 2, PSA 102.2, QED 0.36
Compound (SMILES): CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIKey: HEAXRVXQYZZJIW-KPKJPENVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.96, ALogP 4.21, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1
InChIKey: DAWPLIUCIFPFSH-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 439.49, ALogP 1.3, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): COc1ccc(-n2ccn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c2=O)cc1OC
InChIKey: BGGXOTHCKOADJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.39, ALogP 2.67, HBA 7, HBD 1, PSA 91.56, QED 0.58
Compound (SMILES): COCCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1
InChIKey: ICLDCYUKENCFMH-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 378.86, ALogP 4.8, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIKey: WCOKMYOMNSTLND-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 411.46, ALogP 1.69, HBA 6, HBD 2, PSA 121.81, QED 0.53
Compound (SMILES): Nc1c(N(Cc2ccccc2)C(=O)COc2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: BQSZBKXABJPFKA-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 490.95, ALogP 3.43, HBA 6, HBD 2, PSA 110.42, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccs2)oc1N1CCCCC1
InChIKey: GGXRSYDUIXHQNT-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 408.93, ALogP 4.88, HBA 6, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(CC)n3c(cc4occc43)c2=O)CC1
InChIKey: BFWCOMKACNWGLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.44, ALogP 1.61, HBA 8, HBD 0, PSA 99.05, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)cc1
InChIKey: RDUALEWIOLULLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.55, ALogP 5.56, HBA 5, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(NC(C)=O)cc4)n3n2)cc1
InChIKey: FMUFYGCUFPGJLG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.56, ALogP 2.95, HBA 8, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(c2cccc(C)c2)C(C(N)=O)=C(C)N3)cc1OC
InChIKey: NJHREVLGEWZZKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.46, ALogP 3.04, HBA 7, HBD 2, PSA 104.29, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c(C)o2)cc1
InChIKey: ONKAMTZHWCIYLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.53, ALogP 5.12, HBA 7, HBD 0, PSA 75.08, QED 0.36
Compound (SMILES): CCCCN1C[C@H](Cc2ccccc2)[C@@H](CC(=O)Nc2ccccc2)C1=O
InChIKey: RWKITZCZCBHVJW-PZJWPPBQSA-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 364.49, ALogP 4.13, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIKey: PBTABGSEXFRWJV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.58, ALogP 2.93, HBA 6, HBD 0, PSA 75.51, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)CC3
InChIKey: FAHKQVDBQYDALV-MSOLQXFVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 1, PSA 61.34, QED 0.7
Compound (SMILES): COc1ccc(N(C(=O)COc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZLOOLMQLRTWELV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.95, ALogP 4.77, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@@H]([C@@H]3C=C4C[C@@H](OC(C)=O)CC[C@]4(C)C4=C3[C@H]3C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]3(C)CC4)C3=C2CC[C@@]2(C)[C@H]4[C@@H](C)[C@]5(CC[C@H](C)CO5)O[C@@H]4C[C@H]32)C1
InChIKey: JAEVYKDIHOIUBG-BFNREGQISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 907.29, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.2
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)O)on1
InChIKey: RXJZRJZYNNMUMO-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 297.31, ALogP 2.85, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: QRUOGGZKQQXSJV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.43, ALogP 0.91, HBA 8, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CC3
InChIKey: LCGJLRPHGWRWOS-DHZHZOJOSA-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 387.22, ALogP 4.35, HBA 4, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1
InChIKey: IRFJBTPHLPYORN-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 378.48, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1
InChIKey: LWSQZIXXVLNUNW-AUUYWEPGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.31, ALogP 3.97, HBA 5, HBD 0, PSA 62.21, QED 0.72
Compound (SMILES): CCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIKey: XZMCAIBSWFWXDZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 438.48, ALogP 4.57, HBA 7, HBD 0, PSA 70.42, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)nc(C)n3-c2cc(C)cc(C)c2)cc1
InChIKey: UNLOMPVVZUKWOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.5, ALogP 5.19, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): COC(=O)C1C(O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: BLGXFZZNTVWLAY-ZMWRIPDNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Cl)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: LFHWTXLQXBMYSB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.88, ALogP 5.09, HBA 4, HBD 1, PSA 46.4, QED 0.52
Compound (SMILES): O=C(Nc1cnc(N2CCC(N3CCCCC3)CC2)c(C(=O)O)c1)c1ccc(Br)cc1
InChIKey: PIVSQTXSUFCYIM-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 487.4, ALogP 4.25, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1
InChIKey: FFRHJQOTBHWMEG-CVEARBPZSA-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 420.47, ALogP 2.47, HBA 6, HBD 1, PSA 92.75, QED 0.64
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(c5cccc(OC)c5)CC4)cc3c2=O)cc1
InChIKey: AALDNJMADYRIDV-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 498.58, ALogP 3.73, HBA 7, HBD 0, PSA 76.9, QED 0.4
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCCN3CCCC3=O)c(=O)n12
InChIKey: GLCATRBLNFMRNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 350.4, ALogP 0.51, HBA 7, HBD 2, PSA 104.01, QED 0.76
Compound (SMILES): CCC(C)NC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIKey: PKXHSQHTKVRNDX-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.5, ALogP 4.52, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1
InChIKey: YPZSJJOBJDTBKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.46, ALogP 3.24, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(Br)cc1
InChIKey: HMLUQJWWHLUSRR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: UVBQQLQPGMAFNN-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 391.86, ALogP 5.21, HBA 3, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: RXQHBVQGPPRMBY-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.5, ALogP 3.67, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1C
InChIKey: PAOOGPUMKGALSG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.46, ALogP 4.78, HBA 5, HBD 3, PSA 79.4, QED 0.42
Compound (SMILES): CCOc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIKey: DBEJZLUDGBFZMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.86, ALogP 4.79, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(C(=O)N(C)C)cc2)n1
InChIKey: ORXNFLXGOWYOON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccccc1
InChIKey: AGKOKHVKNMPUPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.45, ALogP 3.92, HBA 5, HBD 0, PSA 47.78, QED 0.39