lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIKey: YPIGSFTXBUNAOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.56, ALogP 6, HBA 5, HBD 1, PSA 85.61, QED 0.35
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZHTOOGAVYDSDTB-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.43, ALogP 1.6, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: BWXDWVHMHJBRAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): Cc1c(C(=O)NNC(=O)c2ccccc2O)oc2ccc(Br)cc12
InChIKey: LKDSQOFTURTPHL-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  45800 nM (pChEMBL 4.339000225067139)
Descriptors: MW 389.21, ALogP 3.28, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: YKMRTSOPINPUDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 518.61, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Br)cc4)c3c2N)c1
InChIKey: JXMAQYRBHJNINQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 615.55, ALogP 7.75, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Cl)cc1
InChIKey: PNKOSOQJFJTGGO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 261.71, ALogP 3.2, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: PLAZZAQWDRXPTP-DPBBQRGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.62, ALogP 6.58, HBA 6, HBD 0, PSA 63.75, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: BMLWBZAVQVXKPY-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 437.49, ALogP 3.98, HBA 5, HBD 1, PSA 100.96, QED 0.62
Compound (SMILES): CCn1cc2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: LEIQTWIIFZEKMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.93, ALogP 5.63, HBA 6, HBD 0, PSA 52.71, QED 0.27
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: BTQYFWZZDHYVKO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.42, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: CSTHJTJMOHZCIV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.47, ALogP 5.02, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIKey: VLVAYIINLIXGRU-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 383.88, ALogP 5.26, HBA 4, HBD 1, PSA 68.02, QED 0.65
Compound (SMILES): CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc(O)c2ccccc2n1
InChIKey: PRXBZTOUBZHENF-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 497.62, ALogP 3.36, HBA 7, HBD 2, PSA 115.73, QED 0.44
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: KGYXTTACPODLOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 3.87, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: PAPKEYQWMJGRKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 2, HBA 5, HBD 2, PSA 84.08, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-XGVQRKRESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1
InChIKey: YKSDSKDHIZYXQI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.55, ALogP 4.67, HBA 7, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIKey: MEBGMOXQXKALEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.95, ALogP 4.14, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1
InChIKey: MVLWLWRYPUPMTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.53, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(F)cc1
InChIKey: CMGUJPYIQBZMAQ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.49, ALogP 0.89, HBA 6, HBD 1, PSA 105.25, QED 0.68
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccccc3C(F)(F)F)n2)cc1
InChIKey: WFDRERSLALMUAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.29, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCOc2ccc(Cl)cc21
InChIKey: YUZAFYGJIKKRFO-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 360.8, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: HKORRRJIJROXNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)CC1
InChIKey: NWPYQMFLYISNNQ-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 455.95, ALogP 3.29, HBA 7, HBD 0, PSA 74.94, QED 0.6
Compound (SMILES): CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIKey: AFZQCXNJLCCUGQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.53, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIKey: NQZRHUFGBBMBNI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 510.43, ALogP 4.71, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): N#Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)OCc3ccco3)cc21
InChIKey: VRKLFORACPJQMP-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 466.52, ALogP 5.82, HBA 6, HBD 0, PSA 83.54, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(OC)cc3s2)c1C
InChIKey: OSVMATCSDJDYRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.55, ALogP 5.43, HBA 7, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Nc2nc3nonc3nc2Nc2cccc(C)c2C)c1
InChIKey: ADSUIKWZHHALJL-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 360.42, ALogP 4.73, HBA 7, HBD 2, PSA 88.76, QED 0.54
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1OCC
InChIKey: GCLILKVEHRXEAH-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 459.97, ALogP 3.73, HBA 4, HBD 1, PSA 71.11, QED 0.56
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(CCc2ccccc2)C(=O)CN1C1CCCCCC1
InChIKey: ZYZSQQLXKCUBEG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.52, ALogP 4.5, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIKey: JGWRPVRSGKJFKG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.31, ALogP 2.61, HBA 5, HBD 1, PSA 76.22, QED 0.84
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: QGIFRRHZHLABES-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.48, ALogP 1.31, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)co1
InChIKey: ZWYZZLOCDXOAAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.81, ALogP 5.12, HBA 4, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: KFYYEXLGKCFZES-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 2.34, HBA 5, HBD 0, PSA 54.26, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIKey: GNPHDGYNIPXASO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.66, ALogP 6.11, HBA 7, HBD 2, PSA 88.91, QED 0.22
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: JSCQDZBVBRTVNL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 497.37, ALogP 6.26, HBA 6, HBD 1, PSA 81.43, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: OMJGKWFGZQKULW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.58, ALogP 4.76, HBA 5, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl
InChIKey: YSZVSAWUFYMGEV-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 474.41, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIKey: ILJHMNXTIKDCAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 3.34, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccc2)CC1
InChIKey: RLHWYYSEEOTMMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.61, ALogP 2.44, HBA 7, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1
InChIKey: DYRUVBIXJCLTHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 3.8, HBA 5, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: RTJHSOUFHCGGJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)c1
InChIKey: CMPITFLVCNHYAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 4.15, HBA 7, HBD 0, PSA 75.08, QED 0.45
Compound (SMILES): CCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: ZAWDYAQQLNNVHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.43, ALogP 4.79, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ccc(Sc4ccc(C)cc4)nn3)CC2)c(OC)c1
InChIKey: ZGLMDZALANILBW-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 464.59, ALogP 4.81, HBA 7, HBD 1, PSA 76.58, QED 0.54
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccccc4Cl)C3)c(C)o2)cc1
InChIKey: BNNKFQVAIUXODI-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 452, ALogP 5.39, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): c1cncc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: VFODQWKVBOUUET-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.28, ALogP 2.74, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccccc3Cl)c(=O)c3sccc32)c(C)c1
InChIKey: RCAJCIBARNLRQV-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 525.03, ALogP 3.76, HBA 7, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): COc1ccc(C2=CC(c3ccccc3Cl)n3nc(-c4ccc(C)cc4)nc3N2)cc1
InChIKey: FMLMGXWMPXDWEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.92, ALogP 5.97, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2
InChIKey: OPQNCARIZFLNLF-UBRJPORXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 635.15, ALogP 4.32, HBA 9, HBD 2, PSA 136.16, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1
InChIKey: HXBZXKCDLYGLFA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XGJUTMXVXHPDER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.39, ALogP 2.96, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCn1ccc2c(OCC(=O)Nc3ccccc3C(=O)OCC)cccc2c1=O
InChIKey: DRZQWLZMGRHAOM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.45, ALogP 3.61, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): CO[C@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
InChIKey: SRZNHPXWXCNNDU-IYTMSABESA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIKey: UYTBRNVPQTZZKZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.47, ALogP 4.21, HBA 7, HBD 0, PSA 75.99, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc(OC(C)C)cc4)nc(C)c3c2C)cc1
InChIKey: WNIDXWNHWMFAGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.58, ALogP 4.17, HBA 7, HBD 1, PSA 91.04, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn3c(O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1
InChIKey: KMOFBDXPPIUUIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.89, ALogP 4.37, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)Nc3cc(C)ccc3C)ccc21
InChIKey: RWDFNBYVHRHJKT-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 351.45, ALogP 3.92, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Br)c1
InChIKey: YVMDYJYUNLGDAD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.23, ALogP 4.9, HBA 4, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4F)n3)c2C#N)C1
InChIKey: KLWIRKNOBAHZKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.2, HBA 7, HBD 1, PSA 96.49, QED 0.66
Compound (SMILES): Fc1ccccc1C1=NC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1
InChIKey: RDGWUZTWSAURAB-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 383.35, ALogP 5.8, HBA 3, HBD 1, PSA 36.75, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: OGNQBUWZMKMORC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.47, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1
InChIKey: XWXMNHSCFSZKQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 4.74, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)CSc2cc[nH]c(=O)n2)cc1
InChIKey: QWQPLSDLBATMEG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.36, ALogP 2.06, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2cnc3ccc(CC)cc3c21
InChIKey: UGWTUNDUTWFRIL-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 386.5, ALogP 4.65, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3cccc(C)c3)nc2s1
InChIKey: JIXDIGGBOWMNRO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.43, ALogP 2.4, HBA 8, HBD 0, PSA 82.79, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)N[C@H](C)CO)NC(=O)OCc2ccccc2)cc1
InChIKey: CQDOISVINQBNEF-KBYOMDQBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: UKQWTRJZFLXIQL-VCHYOVAHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6253 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.35, ALogP 2.67, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PXFSNHKBZMNYHH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 537.99, ALogP 5.05, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2cccc(F)c2)c2cc(N3CCCC3)c(F)cc12
InChIKey: CHCDXWKDNNINHG-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 480.54, ALogP 4.76, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: BCMDRBABALVIOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.5, ALogP 4.32, HBA 3, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)cc1
InChIKey: JMENDHZEWURESP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.57, ALogP 3.86, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc(OC)c1
InChIKey: WTPFKUKJWDYMCJ-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 463.56, ALogP 4.08, HBA 8, HBD 1, PSA 90.64, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2C)c1
InChIKey: QFWRWWLENMJNFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.98, ALogP 5.43, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1
InChIKey: IYNRFCMLFNVFEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.49, ALogP 4.86, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)NC(=O)NC1CCCC1
InChIKey: TVZQWCJFKBONFQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.65, ALogP 3.25, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc1OC
InChIKey: GQHVQRSRAHFBKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 539.97, ALogP 3.54, HBA 9, HBD 1, PSA 110.02, QED 0.35
Compound (SMILES): C(=C/n1nnc2ccccc21)\c1ccc[nH]1
InChIKey: LVPPIRFSXIVDCQ-VQHVLOKHSA-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 210.24, ALogP 2.39, HBA 3, HBD 1, PSA 46.5, QED 0.71