lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIKey: STXIZMYPPBPKET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.31, ALogP 2.72, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
InChIKey: ULMVEMLCXMFMMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: UUFNGBPDHKCOMG-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 409.49, ALogP 2.15, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)cc1
InChIKey: DERCFCKTYLGCHI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.51, ALogP 5.46, HBA 3, HBD 1, PSA 37.19, QED 0.37
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)cc1
InChIKey: QVJPVVACHWWQGB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.52, ALogP 3.9, HBA 5, HBD 1, PSA 49.08, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1
InChIKey: SBFWRCPHVOAOPL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.31, ALogP 2.24, HBA 5, HBD 2, PSA 85.25, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccccn2)c1
InChIKey: RDOWQIIHXLDCSM-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.96, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FFFRXIWAOZKWPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCCC1
InChIKey: IQASTBWTESBOFN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.31, ALogP 2.86, HBA 4, HBD 0, PSA 50.5, QED 0.85
Compound (SMILES): Fc1ccccc1N1CCN(C2CCN(Cc3c[nH]c4ccccc34)CC2)CC1
InChIKey: ZPERRVVQFXNOJR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.52, ALogP 4.09, HBA 3, HBD 1, PSA 25.51, QED 0.72
Compound (SMILES): NNC(=O)c1cc(Br)cs1
InChIKey: QOKOFTFJCNWYPN-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 221.08, ALogP 1.11, HBA 3, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): CC(=O)C(=Nc1ccc(Cl)cc1Cl)NNc1cccc(Cl)c1
InChIKey: BDIBTQWWJZOREX-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 356.64, ALogP 4.88, HBA 3, HBD 2, PSA 53.49, QED 0.47
Compound (SMILES): CCCN1C=Nc2cccc3cccc1c23
InChIKey: OSWUZWNMNIMMSN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 210.28, ALogP 3.73, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: GXFHBNQYVOXCPD-FOWTUZBSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.45, ALogP 4.87, HBA 6, HBD 1, PSA 67.17, QED 0.66
Compound (SMILES): COc1cccc(CN(C)C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1OC
InChIKey: FSHHJBNFMCJORJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.92, ALogP 4.63, HBA 5, HBD 0, PSA 65.07, QED 0.44
Compound (SMILES): O=C1CCCN1CCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: HHLINFBNTZXNGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 2.49, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: CDRYYXFKAKFKRQ-MXSCXNJPSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.73, ALogP 4.78, HBA 6, HBD 2, PSA 77.4, QED 0.44
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIKey: RKAUNVHUSYTLEU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.92, ALogP 1.17, HBA 5, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CC(Cl)C(=O)NNc1cccc(Cl)n1
InChIKey: ZXJRKLKRLVRTFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.09, ALogP 1.81, HBA 3, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: YQWJEZFAPQMPSV-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 438.94, ALogP 4.88, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1ccc(OC)cc1OC
InChIKey: MBQGEPIUZPMYFM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.42, ALogP 2.77, HBA 6, HBD 2, PSA 106.72, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F
InChIKey: POCREAFIBPVMBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIKey: HCSFBXOHHDPCKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.4, ALogP 1.92, HBA 6, HBD 0, PSA 81.5, QED 0.65
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIKey: AXQZTRFJDKEJEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIKey: HVFDUUXHZHVVAC-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.44, ALogP 3.18, HBA 6, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(ccc3ccccc32)o1
InChIKey: YUQYROVDQRCBPA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.95, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cn1ncc2c(ON=C(N)c3ccc(C(C)(C)C)cc3)ncnc21
InChIKey: HZHKVMFXFWRDBO-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.39, ALogP 2.36, HBA 6, HBD 1, PSA 91.21, QED 0.45
Compound (SMILES): O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NWCFGGGTZNZSRA-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 468.81, ALogP 5.82, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Nc1ncn(C(=O)c2ccco2)n1
InChIKey: IESPRAYLMDDQJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.15, ALogP 0.14, HBA 6, HBD 1, PSA 86.94, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)c(C)c1
InChIKey: XELWYETYTKMJMY-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 437.55, ALogP 5.49, HBA 6, HBD 2, PSA 84.23, QED 0.39
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c1OC
InChIKey: KHLPLJDBBNCASQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.44, ALogP 3.33, HBA 7, HBD 1, PSA 86.97, QED 0.68
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ccc21
InChIKey: ZUGYDDKFHSKEQE-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 499.47, ALogP 3.07, HBA 7, HBD 1, PSA 110.85, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: BYQQNBDKRJXLHR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.65, ALogP 6.45, HBA 7, HBD 1, PSA 72.7, QED 0.2
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: KUHQGGOUSNQDRM-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.35, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1
InChIKey: TYRJYMNEFUGGPO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.04, ALogP 2.97, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): CN(NC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1
InChIKey: BHWFXNIPQMTLOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.34, ALogP 1.96, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3ccoc3C)n2)cc1
InChIKey: XXNCMJCEPGDBFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIKey: NCCDUMYZCJREKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.75, HBA 3, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): Cl.N=c1[cH-][n+](-c2ccc(Cl)cc2)no1
InChIKey: XCJQMZJMEHPTEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 195.61, ALogP 0.8, HBA 3, HBD 1, PSA 53.76, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)N3CC4CCCN4c4ccccc43)cc2)cc1
InChIKey: MGPBLDXJXDQOHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.55, ALogP 4.65, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(C)o2)c1
InChIKey: CHLDZBAMVNNVQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 497.62, ALogP 3.54, HBA 7, HBD 0, PSA 92.95, QED 0.49
Compound (SMILES): CCC(C(=O)Nc1ncc(C)s1)c1ccccc1
InChIKey: DRARVYPKQUOSGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.36, ALogP 3.58, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: BKSWRXQBROKCRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.46, ALogP 4.79, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1
InChIKey: WNHKIMURVQWGSB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.58, ALogP 3.72, HBA 9, HBD 1, PSA 119.29, QED 0.38
Compound (SMILES): COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NC(C)CNc1ccc([N+](=O)[O-])cc1Cl
InChIKey: XNADVEVNGQBZMU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.87, ALogP 3.46, HBA 8, HBD 2, PSA 139.88, QED 0.44
Compound (SMILES): CCNc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1[N+](=O)[O-]
InChIKey: WGWDSATVMCBIBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.49, ALogP 4.26, HBA 9, HBD 1, PSA 121.93, QED 0.21
Compound (SMILES): CC(C)c1onc(C(=O)NC2CCCC2)c1[N+](=O)[O-]
InChIKey: FBXMTLLZSDZORY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.29, ALogP 2.38, HBA 5, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C
InChIKey: DHOMMKDFCLFIQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.51, ALogP 2.94, HBA 10, HBD 1, PSA 125.82, QED 0.37
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)n1
InChIKey: ZWHPCXIGHBDWTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.49, ALogP 4.65, HBA 8, HBD 0, PSA 97.77, QED 0.3
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1
InChIKey: CHSJEFIEQFTFKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.8, ALogP 4.7, HBA 4, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: XOWVLVHJQIUMGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 3.94, HBA 7, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CC1(CCl)[N+]([O-])=C2CCCCC2=[N+]1[O-]
InChIKey: DAQVAKKJJHQIJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.67, ALogP 1.43, HBA 2, HBD 0, PSA 52.14, QED 0.38
Compound (SMILES): CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: IQDIAIFUSSBIAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3965 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.22, ALogP 2.6, HBA 4, HBD 1, PSA 50.7, QED 0.89
Compound (SMILES): CCN(C(S)=Nc1cccnc1)c1cccc2ccccc12
InChIKey: LHMWZUFAGBMTCH-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.42, ALogP 4.68, HBA 2, HBD 1, PSA 28.49, QED 0.43
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: YZGNFPYAFSQLJZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.54, ALogP 5.05, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1F
InChIKey: IHXRQQUTKSABEI-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 306.34, ALogP 2.59, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O
InChIKey: OXMOMKWJQNKECQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.44, ALogP 2.81, HBA 8, HBD 2, PSA 117.7, QED 0.55
Compound (SMILES): CCC(=O)NCCSc1c[nH]c2ccccc12
InChIKey: YTBRZKAOHUJNPO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 248.35, ALogP 2.79, HBA 2, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1C.Cl
InChIKey: UEWIQVJYGPCFMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIKey: LYOGFICNDLJPRP-UHFFFAOYSA-M
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 378.71, ALogP 5.4, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F
InChIKey: SNABIVAIEAPJQO-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 399.39, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CCCCOc1ccc2c(c1)C(=O)c1cc(O)ccc1-2
InChIKey: YNIZLADPUYQUNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.31, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: RDWZVFIIQHIFNP-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 337.28, ALogP 4.51, HBA 4, HBD 1, PSA 50.95, QED 0.71
Compound (SMILES): COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIKey: GKNOEJHEOCUKOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.47, ALogP 3.09, HBA 6, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIKey: RMAVCEAOKKMEAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.3, ALogP 3.56, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccccn1
InChIKey: UZQWTIKXUQVCOB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 359.64, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: UKDRQUIXSUAECI-LLVKDONJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.44, ALogP 2.53, HBA 8, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1
InChIKey: QIOGLIJYNJFTAZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 2.39, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): CCN(C(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1
InChIKey: DBWMBLPVEODIAG-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 431.92, ALogP 5.08, HBA 4, HBD 0, PSA 55.2, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ccc(-c2nc(C)no2)cc1[N+](=O)[O-]
InChIKey: CGQOSZIPGZZCFQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.34, ALogP 3.57, HBA 7, HBD 1, PSA 103.32, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1
InChIKey: BWPKHXWZIQYKHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.51, ALogP 2.06, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): C=CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: JKOBHALMSIJAEV-POHAHGRESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.38, ALogP 3.3, HBA 6, HBD 0, PSA 47.89, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C)nn3c(O)c(Cc4ccccc4)c(C)nc23)cc1
InChIKey: ZAHFYWLGSSSIBO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 4.32, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): CN(C)C=O.CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ncnc3ccccc23)c1
InChIKey: KFCWFJKUZJHPLE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.6
Compound (SMILES): O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RCWBLNSJMCVKQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 2.38, HBA 4, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C
InChIKey: ZKHIRNMZTRDGGR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.47, ALogP 2.65, HBA 4, HBD 2, PSA 99.34, QED 0.78
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AJLRIIQUYOPLKR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 4.33, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: VMUXAYKNXLBLOT-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.37, ALogP 4.73, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HXRYBEIWEUJRFW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: ONSAXNWLIRCVND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.42, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1
InChIKey: YYLIKJRUDUVNBZ-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 348.36, ALogP 3.25, HBA 6, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccco1
InChIKey: FISZZIYIDXQPIF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 327.39, ALogP 4.27, HBA 6, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CSC1=N/C(=C\c2cccc(F)c2)C(=O)S1
InChIKey: HNPCGFQYDATGBU-TWGQIWQCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.32, ALogP 3.16, HBA 4, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: IYDMCAIHPVAOCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12
InChIKey: QNVLTVPAHUDLMN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.51, ALogP 2.14, HBA 8, HBD 1, PSA 128.98, QED 0.4
Compound (SMILES): COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1
InChIKey: TXNUDZMPVUJXKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 570.68, ALogP 4.94, HBA 10, HBD 1, PSA 105.2, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO
InChIKey: YEWDDWUABJHLIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.34, ALogP 0.86, HBA 8, HBD 2, PSA 102.16, QED 0.76
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: FEDXJSOMVFWDKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.64, ALogP 6.1, HBA 6, HBD 1, PSA 58.87, QED 0.3