lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O
InChIKey: KPGRZWCQXQUGHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 528.51, ALogP 4.4, HBA 9, HBD 2, PSA 128.59, QED 0.39
Compound (SMILES): CNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIKey: KXBTZEXLUKONDG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 1.43, HBA 4, HBD 1, PSA 67.23, QED 0.93
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C#N)cc4)CC3)ccc21
InChIKey: YUOYUBVBRMXRLO-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 480.59, ALogP 3.29, HBA 5, HBD 1, PSA 110.58, QED 0.71
Compound (SMILES): O=C(c1ccc(-n2sc3ccccc3c2=O)cc1)N1CCCCC1
InChIKey: WMSGCMJWJBGJLH-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466)
UniProt: Q9FD53
Assay: PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptococcus Pneumoniae - DPM-DC - Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 549, 556, 550, 557, 555, 1000, 539 ]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 338.43, ALogP 3.68, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCO2
InChIKey: LYWWWUOUMJXOEJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.81, ALogP 2.2, HBA 8, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): COc1ccc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccc(Br)cc2)C3)cc1
InChIKey: KQASEMBDCMMFOT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.29, ALogP 3.45, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2cccnc2)n1
InChIKey: OFOSFALXVLYYKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CN(Cc1cccc(Cl)c1)CO3
InChIKey: KFYJZBIYVDPBGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.87, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1
InChIKey: WXKNICRUTJGSGI-DTQAZKPQSA-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 396.45, ALogP 4.77, HBA 5, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2C)c1
InChIKey: OVBUJWFPCPTRBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.52, ALogP 3.09, HBA 6, HBD 0, PSA 62.85, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: QJSIXAUQSQHVEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.49, ALogP 3.31, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): Cc1ccc(-n2nnc3c(sc4nc(C)c(C)cc43)c2=O)cc1Cl
InChIKey: XMSAFDVLRSFTLV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.84, ALogP 3.97, HBA 6, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccc(C)c(C)c3)CC2)c(C)c1
InChIKey: KEIAMPWCHPNPJC-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 490.65, ALogP 3.09, HBA 6, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): Clc1ccccc1OCCSc1nnc(-c2cccs2)o1
InChIKey: XJJPJZKUJRGORS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.84, ALogP 4.62, HBA 6, HBD 0, PSA 48.15, QED 0.48
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)c2cc(C)oc2C)c(=O)[nH]c1=O
InChIKey: JVNOIWHTXDKDIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.43, ALogP 1.42, HBA 7, HBD 2, PSA 123.56, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: DGSPHTATMUETHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.61, ALogP 5.15, HBA 4, HBD 2, PSA 95.16, QED 0.39
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NCc4cccs4)cc3)nc3ccncc32)cc1
InChIKey: RSDHFTXMMGREJX-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 500.65, ALogP 5.77, HBA 7, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: JFAXYQNGSPKXMP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.47, ALogP 2.31, HBA 8, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): CN(C(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)c1ccccc1
InChIKey: CIVMIMABOQXDTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 576.61, ALogP 3.53, HBA 8, HBD 1, PSA 111.87, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(N4CCN(c5cccc(C)c5C)CC4)n3n2)cc1
InChIKey: RZDNTTNIKMTTMW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.54, ALogP 4.35, HBA 6, HBD 0, PSA 49.56, QED 0.5
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: KKKGIRSJARCMFS-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 398.46, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3c2=O)cc1
InChIKey: JSNMAVGJDDPGEJ-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 498.96, ALogP 4.83, HBA 5, HBD 1, PSA 85.24, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C)o3)CC2)cc1
InChIKey: YWBCBBPYEQLPPW-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 358.39, ALogP 2.1, HBA 6, HBD 0, PSA 72.22, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3c(C)oc4ncnc(N5CCOCC5)c34)CC2)c(C)c1
InChIKey: LKAFJJLSOYACGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.53, ALogP 2.95, HBA 7, HBD 0, PSA 74.94, QED 0.63
Compound (SMILES): C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cc(OC)c(OC)c(OC)c3)N2C1=S
InChIKey: XEBXJYUSOZNJQA-HXBUSHRASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.56, ALogP 3.82, HBA 5, HBD 1, PSA 67.03, QED 0.44
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: FOCWVENPDIREMR-FYYLOGMGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.46, ALogP 4.04, HBA 5, HBD 0, PSA 62.21, QED 0.65
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1
InChIKey: RMXWONFJUZKSSN-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 370.39, ALogP 3.4, HBA 7, HBD 0, PSA 102.37, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2)c2ccccc21)NCCc1ccccc1
InChIKey: AEEAZNQCJJUBAQ-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 383.45, ALogP 3.42, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QAAADAXWGCZEMT-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 445.97, ALogP 4.38, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1
InChIKey: GHDHYORLINMKQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.39, ALogP 4.5, HBA 4, HBD 0, PSA 55.82, QED 0.61
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3cc(C)ccc3nc2s1)c1cccc(C)c1
InChIKey: OBKZWIBFUCJGID-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.58, ALogP 5.71, HBA 4, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccco5)ccc4nc3C)CC2)c1
InChIKey: OCABEMQDTFLKSD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.55, ALogP 3.93, HBA 6, HBD 0, PSA 71.58, QED 0.47
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccccn2)cs1
InChIKey: NJGHNVMFXXBBRE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.81, ALogP 3.88, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl
InChIKey: DPVKIRJHWIXGEC-LICLKQGHSA-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 450.33, ALogP 6.52, HBA 4, HBD 1, PSA 70.93, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: GKLPLPBLPACLBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.45, ALogP 5.53, HBA 5, HBD 2, PSA 85.25, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3cc(OC)c(OC)cc32)c1
InChIKey: OWCJGVPKYPUPJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.46, ALogP 2.47, HBA 9, HBD 1, PSA 113.93, QED 0.43
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)N(C)CCOc3ccccc3)cc2C1=O
InChIKey: KNZPQJPHJVPZOH-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 394.47, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1CCN(Cc2ccccc2Cl)S1(=O)=O
InChIKey: DNBVXXTVOYOWAO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.95, ALogP 3.21, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: WRJPBBODWZBWLT-GOSISDBHSA-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 323.4, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: OUTAEZNOMIEVOT-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 492.51, ALogP 3.76, HBA 7, HBD 1, PSA 97.18, QED 0.4
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ncc(C)s1
InChIKey: UFDAQUGSXUMXCA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 278.33, ALogP 2.48, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3
InChIKey: CWZZEVUFJNDCNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.97, ALogP 3.66, HBA 6, HBD 1, PSA 73.1, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: HAFWJNVXUJZHSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524.52, ALogP 4.54, HBA 6, HBD 1, PSA 98.08, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccc(F)cc3)ccc12
InChIKey: MAOUGLUGKABUAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.34, ALogP 3.65, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCCCC1)c1ccccc1
InChIKey: UOSRCXAUPSDRSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.39, ALogP 1.23, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c(OC)c1
InChIKey: ZORHFXVXECRXAQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.55, ALogP 5.26, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CCCN1CCN(CCNC(=O)Nc2cc(Cl)c(OC)cc2OC)CC1
InChIKey: BQSRMNLINCFAPR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.91, ALogP 2.51, HBA 5, HBD 2, PSA 66.07, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1
InChIKey: SAEQVWVNDPPSSN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.88, ALogP 4.04, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@]1(C(=O)O)C[C@H]1c1ccccc1)C2=O
InChIKey: HMXZHYAUOINFMY-IFXJQAMLSA-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 351.31, ALogP 1.99, HBA 4, HBD 2, PSA 111.98, QED 0.81
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)CC2)c1
InChIKey: OAOBYOLBDFWMTN-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 507.08, ALogP 5.48, HBA 5, HBD 0, PSA 52.82, QED 0.46
Compound (SMILES): COC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1
InChIKey: ZVFHRTMABMDVON-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 417.44, ALogP 1.75, HBA 7, HBD 2, PSA 120.19, QED 0.79
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@]1(C)O
InChIKey: IXFPJGBNCFXKPI-BCYRMMJLSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1cccc(O)c1
InChIKey: PWLXQKZUOHTNGT-OUKQBFOZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.37, ALogP 4.4, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)c3ccccc3)n12
InChIKey: PREOQSKJXOWQKX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.47, ALogP 4.78, HBA 5, HBD 0, PSA 47.26, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1
InChIKey: QDDQGVRJZCOPJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 3.8, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1
InChIKey: RNBXEJRCUGMFEF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6647 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.49, ALogP 2.47, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccccc1
InChIKey: MYOHXRFNANYKJT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.42, ALogP 2.1, HBA 7, HBD 0, PSA 65.06, QED 0.55
Compound (SMILES): CC1CCCCN1c1cc2c(cc1F)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1ccccc1
InChIKey: OQVWDUSQTHRWSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 490.6, ALogP 5.4, HBA 5, HBD 0, PSA 59.38, QED 0.38
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccccc3Cl)cs1)CS2
InChIKey: KFVPIBQIOPWUEY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 393.92, ALogP 3.86, HBA 5, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CN1CCN(C2Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1.CS(=O)(=O)O
InChIKey: RNLRBJDJJIYFOI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6471 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.9, ALogP 4.47, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIKey: OTJMQDVFZNAPFG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.51, ALogP 5.45, HBA 6, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: AZSNMRSAGSSBNP-PKRJLINXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): Clc1ccccc1CNCCCSc1nnnn1-c1ccccc1
InChIKey: LGFMFKIDWDDPNV-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.89, ALogP 3.59, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl
InChIKey: LWLJUMBEZJHXHV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 474.64, ALogP 7.73, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC1CCC(C)CC1
InChIKey: PKJDGBIKASJCJM-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 362.5, ALogP 4.12, HBA 4, HBD 1, PSA 72.2, QED 0.89
Compound (SMILES): COc1cc(Nc2nc(SCC(=O)c3ccc(Br)cc3)nc3ccccc23)cc(OC)c1
InChIKey: GBJVAHYDVCAVPL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.41, ALogP 6.13, HBA 7, HBD 1, PSA 73.34, QED 0.17
Compound (SMILES): CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIKey: YJQNARRXHJKNAO-NZQKXSOJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.59, ALogP 4.69, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CCOC(=O)c1cccc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: LUUNPWOSEVEETF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 375.81, ALogP 3.24, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: ILQRFJKSMSHYMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 2.87, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C1=CC=CN2CCS(=O)(=O)N=C12
InChIKey: GFNLQZCNAZEYRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.82, ALogP 1.45, HBA 4, HBD 1, PSA 78.84, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc(CC)cc1-c1nc2ccccc2n(CC(=O)Nc2ccccc2C)c1=O
InChIKey: HXTPXXJUJJQYMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.56, ALogP 4.92, HBA 5, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): CCCN1CCN(CC(O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)CC1.O=C(O)C(=O)O
InChIKey: OKIZBRKDXWEYLN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.57, ALogP 3.2, HBA 6, HBD 1, PSA 54.4, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1
InChIKey: UYXANAYBNNDBJZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccccc3)n2)cc1
InChIKey: HSGZHFZAWWGKFP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.4, ALogP 4.96, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)CC)CC4)C2)c1
InChIKey: BSHSJZHSBPWCOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 592.51, ALogP 3.96, HBA 6, HBD 1, PSA 113.09, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1
InChIKey: OCPLHCQWGGRULB-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 472.5, ALogP 4.4, HBA 7, HBD 2, PSA 111.03, QED 0.39